WorldWideScience

Sample records for previous crystallographic studies

  1. Crystallographic studies of carbohydrates

    International Nuclear Information System (INIS)

    Jefrey, G.A.

    1990-01-01

    The monosaccharides which constitute the monomer units of many important industrial and biological macromolecules are well represented among the 2000 crystal structures of the carbohydrate class 45 of the Cambridge Structural Database. There are few examples of crystal structure analyses of the corresponding acids, but many of their calcium salts and calcium salt complexes. With the exception of the disaccharides and cyclodextrins, the oligosaccharides are not well represented, with less than ten trisaccharides, one tetrasaccharide and one hexasaccharide-iodide complex. Two important conformational factors are the Hassel-Ottar effect and the anomeric effect, both of which have been studied using crystallographic data. Hydrogen bonding is ubiquitous in carbohydrate crystals and generally involves all the hydroxyls as both donors and acceptors, and some of the ring and glycosidic oxygens as acceptors. These hydrogen bonds tend to form finite or infinite chains. In hydrates, these chains are linked through the water molecules to form networks. Cyclic hydrogen-bond systems are observed in the cyclodextrins. Long-chain alkylated carbohydrates provide a large class of thermotropic and lyotropic liquid crystals and some non-ionic surfactants which have been shown to be useful for membrane-protein solubilization and crystallization. (orig.)

  2. A preliminary neutron crystallographic study of thaumatin

    Energy Technology Data Exchange (ETDEWEB)

    Teixeira, Susana C. M. [ILL-EMBL Deuteration Laboratory, Partnership for Structural Biology, 6 Rue Jules Horowitz, 38042 Grenoble (France); Institut Laue Langevin, 6 Rue Jules Horowitz, 38042 Grenoble (France); EPSAM and ISTM, Keele University, Staffordshire ST5 5BG (United Kingdom); Blakeley, Matthew P. [Institut Laue Langevin, 6 Rue Jules Horowitz, 38042 Grenoble (France); Leal, Ricardo M. F. [ILL-EMBL Deuteration Laboratory, Partnership for Structural Biology, 6 Rue Jules Horowitz, 38042 Grenoble (France); Institut Laue Langevin, 6 Rue Jules Horowitz, 38042 Grenoble (France); EPSAM and ISTM, Keele University, Staffordshire ST5 5BG (United Kingdom); ESRF, 6 Rue Jules Horowitz, BP-220, 38043 Grenoble (France); Mitchell, Edward P. [EPSAM and ISTM, Keele University, Staffordshire ST5 5BG (United Kingdom); ESRF, 6 Rue Jules Horowitz, BP-220, 38043 Grenoble (France); Forsyth, V. Trevor, E-mail: tforsyth@ill.fr [ILL-EMBL Deuteration Laboratory, Partnership for Structural Biology, 6 Rue Jules Horowitz, 38042 Grenoble (France); Institut Laue Langevin, 6 Rue Jules Horowitz, 38042 Grenoble (France); EPSAM and ISTM, Keele University, Staffordshire ST5 5BG (United Kingdom)

    2008-05-01

    Preliminary neutron crystallographic data from the sweet protein thaumatin have been recorded using the LADI-III diffractometer at the Institut Laue Langevin (ILL). The results illustrate the feasibility of a full neutron structural analysis aimed at further understanding the molecular basis of the perception of sweet taste. Such an analysis will exploit the use of perdeuterated thaumatin. A preliminary neutron crystallographic study of the sweet protein thaumatin is presented. Large hydrogenated crystals were prepared in deuterated crystallization buffer using the gel-acupuncture method. Data were collected to a resolution of 2 Å on the LADI-III diffractometer at the Institut Laue Langevin (ILL). The results demonstrate the feasibility of a full neutron crystallographic analysis of this structure aimed at providing relevant information on the location of H atoms, the distribution of charge on the protein surface and localized water in the structure. This information will be of interest for understanding the specificity of thaumatin–receptor interactions and will contribute to further understanding of the molecular mechanisms underlying the perception of taste.

  3. Research on the phenomenon of graphitization. Crystallographic study - Study of bromine sorption

    International Nuclear Information System (INIS)

    Maire, Jacques

    1967-01-01

    This research thesis reports the study of the mechanism of graphitization of carbon by using X-ray diffraction analysis and the physical and chemical study of lamellar reactions between carbon and bromine. The author first presents generalities and results of preliminary studies (meaning of graphitization, presentation of the various carbon groups and classes), and then reports the study of the graphitization of compact carbons (soft carbons). More precisely, he reports the crystallographic study of partially graphitized carbons: methods and principles, experimental results and their analysis, discussion of the graphitization mechanism. In the next part, the author reports the study of bromine sorption on carbons: experimental method, isotherms of a natural graphite and of a graphitized carbon, structure of carbon-bromine complexes, isotherms of graphitizable carbons and of all other carbons, distribution of bromine layers in partially graphitized carbons, bromine sorption and Fermi level

  4. A preliminary neutron crystallographic study of proteinase K at pD 6.5

    Energy Technology Data Exchange (ETDEWEB)

    Gardberg, Anna S [ORNL; Blakeley, Matthew P. [Institut Laue-Langevin (ILL); Myles, Dean A A [ORNL

    2009-01-01

    AbstractA preliminary neutron crystallographic study of the proteolytic enzyme proteinase K is presented. Large hydrogenated crystals were prepared in deuterated crystallization buffer using the vapour-diffusion method. Data were collected to a resolution of 2.3 on the LADI-III diffractometer at the Institut Laue Langevin (ILL) in 2.5 days. The results demonstrate the feasibility of a full neutron crystallographic analysis of this structure aimed at providing relevant information on the location of H atoms, particularly at the active site. This information will contribute to further understanding of the molecular mechanisms underlying proteinase K's catalytic activity and to an enriched understanding of the subtilisin clan of serine proteases.

  5. Molecular and Crystallographic Study of Tropolone Type Derivatives ...

    African Journals Online (AJOL)

    NJD

    3,5,7-tribromotropolone bis-triphenylphosphine complex9. (Table 7). Theoretical studies have been reported on the base tropolone. (HTrop) compound,11–15 but to date no reported data exist for the functionalized 5-nitrotropolone (HTropNO2) and 3,5,7-tribro- motropolone (HTropBr3) compounds. The tropolone molecule.

  6. Crystallographic study of grain refinement in aluminum alloys using the edge-to-edge matching model

    International Nuclear Information System (INIS)

    Zhang, M.-X.; Kelly, P.M.; Easton, M.A.; Taylor, J.A.

    2005-01-01

    The edge-to-edge matching model for describing the interfacial crystallographic characteristics between two phases that are related by reproducible orientation relationships has been applied to the typical grain refiners in aluminum alloys. Excellent atomic matching between Al 3 Ti nucleating substrates, known to be effective nucleation sites for primary Al, and the Al matrix in both close packed directions and close packed planes containing these directions have been identified. The crystallographic features of the grain refiner and the Al matrix are very consistent with the edge-to-edge matching model. For three other typical grain refiners for Al alloys, TiC (when a = 0.4328 nm), TiB 2 and AlB 2 , the matching only occurs between the close packed directions in both phases and between the second close packed plane of the Al matrix and the second close packed plane of the refiners. According to the model, it is predicted that Al 3 Ti is a more powerful nucleating substrate for Al alloy than TiC, TiB 2 and AlB 2 . This agrees with the previous experimental results. The present work shows that the edge-to-edge matching model has the potential to be a powerful tool in discovering new and more powerful grain refiners for Al alloys

  7. Crystallographic and oxidation kinetic study of uranium dioxide by high temperature X-ray diffractometry

    International Nuclear Information System (INIS)

    Teixeira, S.R.

    The structural transformation of UO 2 sintered plates is studied as a function of temperature using X-ray diffractometry. The thermal expansion coefficient of UO sub(2.05) is determined and the structural transformation during isothermal oxidation is observed. The results favored a oxidation mechanism in which the rate-controling process is the diffusion of oxigen through the product layer of the new phase. Activation energies for the oxidation of UO 2 to UO sub(2.25) are found for different crystallographic planes (h,k,l). From this one can conclude that there is a preferential occupation of interstitial oxygen atoms within the UO 2 structure. (Author) [pt

  8. Crystallographic textures

    Directory of Open Access Journals (Sweden)

    Klosek Vincent

    2017-01-01

    Full Text Available In material science, crystallographic texture is an important microstructural parameter which directly determines the anisotropy degree of most physical properties of a polycrystalline material at the macro scale. Its characterization is thus of fundamental and applied importance, and should ideally be performed prior to any physical property measurement or modeling. Neutron diffraction is a tool of choice for characterizing crystallographic textures: its main advantages over other existing techniques, and especially over the X-ray diffraction techniques, are due to the low neutron absorption by most elements. The obtained information is representative of a large number of grains, leading to a better accuracy of the statistical description of texture.

  9. Expression, crystallization and preliminary crystallographic study of GluB from Corynebacterium glutamicum

    International Nuclear Information System (INIS)

    Liu, Qingbo; Li, Defeng; Hu, Yonglin; Wang, Da-Cheng

    2013-01-01

    GluB, a substrate-binding protein from C. glutamicum, was expressed, purified and crystallized, followed by X-ray diffraction data collection and preliminary crystallographic analysis. GluB is a substrate-binding protein (SBP) which participates in the uptake of glutamic acid in Corynebacterium glutamicum, a Gram-positive bacterium. It is part of an ATP-binding cassette (ABC) transporter system. Together with the transmembrane proteins GluC and GluD and the cytoplasmic protein GluA, which couples the hydrolysis of ATP to the translocation of glutamate, they form a highly active glutamate-uptake system. As part of efforts to study the amino-acid metabolism, especially the metabolism of glutamic acid by C. glutamicum, a bacterium that is widely used in the industrial production of glutamic acid, the GluB protein was expressed, purified and crystallized, an X-ray diffraction data set was collected to a resolution of 1.9 Å and preliminary crystallographic analysis was performed. The crystal belonged to space group P3 1 21 or P3 2 21, with unit-cell parameters a = b = 82.50, c = 72.69 Å

  10. Platinum Group Thiophenoxyimine Complexes: Syntheses,Crystallographic and Computational Studies of Structural Properties

    Energy Technology Data Exchange (ETDEWEB)

    Krinsky, Jamin L.; Arnold, John; Bergman, Robert G.

    2006-10-03

    Monomeric thiosalicylaldiminate complexes of rhodium(I) and iridium(I) were prepared by ligand transfer from the homoleptic zinc(II) species. In the presence of strongly donating ligands, the iridium complexes undergo insertion of the metal into the imine carbon-hydrogen bond. Thiophenoxyketimines were prepared by non-templated reaction of o-mercaptoacetophenone with anilines, and were complexed with rhodium(I), iridium(I), nickel(II) and platinum(II). X-ray crystallographic studies showed that while the thiosalicylaldiminate complexes display planar ligand conformations, those of the thiophenoxyketiminates are strongly distorted. Results of a computational study were consistent with a steric-strain interpretation of the difference in preferred ligand geometries.

  11. Purification, identification and preliminary crystallographic studies of Pru du amandin, an allergenic protein from Prunus dulcis

    Energy Technology Data Exchange (ETDEWEB)

    Gaur, Vineet; Sethi, Dhruv K.; Salunke, Dinakar M., E-mail: dinakar@nii.res.in [National Institute of Immunology, Aruna Asaf Ali Marg, New Delhi 110 067 (India)

    2008-01-01

    The purification, identification, crystallization and preliminary crystallographic studies of an allergy-related protein, Pru du amandin, from P. dulcis nuts are reported. Food allergies appear to be one of the foremost causes of hypersensitivity reactions. Nut allergies account for most food allergies and are often permanent. The 360 kDa hexameric protein Pru du amandin, a known allergen, was purified from almonds (Prunus dulcis) by ammonium sulfate fractionation and ion-exchange chromatography. The protein was identified by a BLAST homology search against the nonredundant sequence database. Pru du amandin belongs to the 11S legumin family of seed storage proteins characterized by the presence of a cupin motif. Crystals were obtained by the hanging-drop vapour-diffusion method. The crystals belong to space group P4{sub 1} (or P4{sub 3}), with unit-cell parameters a = b = 150.7, c = 164.9 Å.

  12. Purification, identification and preliminary crystallographic studies of Pru du amandin, an allergenic protein from Prunus dulcis

    International Nuclear Information System (INIS)

    Gaur, Vineet; Sethi, Dhruv K.; Salunke, Dinakar M.

    2007-01-01

    The purification, identification, crystallization and preliminary crystallographic studies of an allergy-related protein, Pru du amandin, from P. dulcis nuts are reported. Food allergies appear to be one of the foremost causes of hypersensitivity reactions. Nut allergies account for most food allergies and are often permanent. The 360 kDa hexameric protein Pru du amandin, a known allergen, was purified from almonds (Prunus dulcis) by ammonium sulfate fractionation and ion-exchange chromatography. The protein was identified by a BLAST homology search against the nonredundant sequence database. Pru du amandin belongs to the 11S legumin family of seed storage proteins characterized by the presence of a cupin motif. Crystals were obtained by the hanging-drop vapour-diffusion method. The crystals belong to space group P4 1 (or P4 3 ), with unit-cell parameters a = b = 150.7, c = 164.9 Å

  13. Purification, identification and preliminary crystallographic studies of a 2S albumin seed protein from Lens culinaris

    International Nuclear Information System (INIS)

    Gupta, Pankaj; Gaur, Vineet; Salunke, Dinakar M.

    2008-01-01

    A 2S albumin from L. culinaris was purified and crystallized and preliminary crystallographic studies were carried out. Lens culinaris (lentil) is a widely consumed high-protein-content leguminous crop. A 2S albumin protein (26.5 kDa) has been identified using NH 2 -terminal sequencing from a 90% ammonium sulfate saturation fraction of total L. culinaris seed protein extract. The NH 2 -terminal sequence shows very high homology to PA2, an allergy-related protein from Pisum sativum. The 2S albumin protein was purified using a combination of size-exclusion and ion-exchange chromatography. Crystals of the 2S seed albumin obtained using the hanging-drop vapour-diffusion method diffracted to 2.5 Å resolution and were indexed in space group P4 1 (or P4 3 ), with unit-cell parameters a = b = 78.6, c = 135.2 Å

  14. Crystallographic and oxidation kinetic study of uranium dioxide by high temperature X-ray diffractometry

    International Nuclear Information System (INIS)

    Teixeira, S.R.

    1981-01-01

    The structural behavior of UO 2 sintered plates was studied as a function of temperature by X-ray diffractometry. All the experiments were carried out under an inert atmosphere with low oxygen content (approximated 140 ppm). The thermal expansion coefficient of UO 2 05 was found to be 10,5 x 10 - 6 0 C - 1 for temperatures above 165 0 C. Structural transformations during oxidation were observed at 170,235 and 275 0 C. The isothermal oxidation of UO 2 to U 3 O 7 follows a parabolic form and the diffusion of oxygen through the product layer U 4 O 9 is the mechanism controlling the oxidation rate. The phases observed were UO 2 (cubic) - U 4 O 9 (cubic) - U 3 O 7 (tetragonal). Activation energies of oxidation were found for different crystallographic planes (hkl). From this one can conclude that there is a preferential occupation of interstitial oxygen within the UO 2 structure. (Author) [pt

  15. Purification, identification and preliminary crystallographic studies of a 2S albumin seed protein from Lens culinaris

    Energy Technology Data Exchange (ETDEWEB)

    Gupta, Pankaj; Gaur, Vineet; Salunke, Dinakar M., E-mail: dinakar@nii.res.in [National Institute of Immunology, New Delhi 110 067 (India)

    2008-08-01

    A 2S albumin from L. culinaris was purified and crystallized and preliminary crystallographic studies were carried out. Lens culinaris (lentil) is a widely consumed high-protein-content leguminous crop. A 2S albumin protein (26.5 kDa) has been identified using NH{sub 2}-terminal sequencing from a 90% ammonium sulfate saturation fraction of total L. culinaris seed protein extract. The NH{sub 2}-terminal sequence shows very high homology to PA2, an allergy-related protein from Pisum sativum. The 2S albumin protein was purified using a combination of size-exclusion and ion-exchange chromatography. Crystals of the 2S seed albumin obtained using the hanging-drop vapour-diffusion method diffracted to 2.5 Å resolution and were indexed in space group P4{sub 1} (or P4{sub 3}), with unit-cell parameters a = b = 78.6, c = 135.2 Å.

  16. C-glycosyl bond conformation in oxazofurin: crystallographic and computational studies of the oxazole analogue of tiazofurin.

    Science.gov (United States)

    Goldstein, B M; Li, H; Hallows, W H; Langs, D A; Franchetti, P; Cappellacci, L; Grifantini, M

    1994-05-27

    Oxazofurin is the inactive oxazole analogue of the C-glycosyl thiazole antitumor agent tiazofurin. Replacement of the thiazole sulfur in tiazofurin with the oxazole oxygen in oxazofurin produces conformational effects that are examined using crystallographic and computational methods. The crystal structure of oxazofurin contains six molecules in the asymmetric unit and has been refined to a standard R value of 6.8% for all data. The six oxazofurin conformers show an average C-glycosidic torsion angle of 70(9) degrees. This value is significantly higher than the average absolute C-glycosidic torsion angle of 24(10) degrees obtained from previous thiazole nucleoside structures. Previous studies suggest that, in tiazofurin, an electrostatic interaction between a positively charged thiazole sulfur and negatively charged furanose oxygen constrains the C-glycosidic torsion angle to a relatively small value. Ab initio molecular orbital studies presented here suggest that the higher C-glycosidic angles observed in the oxazofurin structures result from a repulsive interaction between negatively charged oxazole and furanose oxygens. Thus, it is likely that differences in activity between oxazo- and tiazofurin are either (1) due directly to differences in electronic properties between the thiazole and oxazole rings or (2) due to the variation in C-glycosidic bond conformation resulting from the alteration in the charge distribution of the heterocycle.

  17. Geochemical and Crystallographic Study of Turbo Torquatus (Mollusca: Gastropoda) From Southwestern Australia

    Science.gov (United States)

    Roger, L. M.; George, A. D.; Shaw, J.; Hart, R. D.; Roberts, M. P.; Becker, T.; Evans, N. J.; McDonald, B. J.

    2018-01-01

    Shells of the marine gastropod Turbo torquatus were sampled from three different locations along the Western Australian coastline, namely Marmion Lagoon (31°S), Rottnest Island (32°S), and Hamelin Bay (34°S). Marmion Lagoon and Rottnest Island have similar sea surface temperature ranges that are ˜1°C warmer than Hamelin Bay, with all sites influenced by the warm southward flowing Leeuwin Current. The shells were characterized using crystallographic, spectroscopic, and geochemical analyses. Shell mineral composition varies between the three sites suggesting the influence of sea surface temperature, oxygen consumption, and/or bedrock composition on shell mineralogy and preferential incorporation and/or elemental discrimination of Mg, P, and S. Furthermore, T. torquatus was found to exert control over the incorporation of most, if not all, the elements measured here, suggesting strong biological regulation. At all levels of testing, the concentrations of Li varied significantly, which indicates that this trace element may not be a suitable environmental proxy. Variation in Sr concentration between sites and between specimens reflects combined environmental and biological controls suggesting that Sr/Ca ratios in T. torquatus cannot be used to estimate sea surface temperature without experimentally accounting for metabolic and growth effects. The mineral composition and microstructure of T. torquatus shells may help identify sea surface temperature variations on geological time scales. These findings support the previously hypothesized involvement of an active selective pathway across the calcifying mantle of T. torquatus for most, if not all, the elements measured here.

  18. Crystallographic orientation study of silicon steels using X-ray diffraction, electrons diffraction and the Etch Pit method

    International Nuclear Information System (INIS)

    Santos, Hamilta de Oliveira

    1999-01-01

    The aim of the present study is the microstructural and crystallographic orientation of Fe-3%Si steel. The silicon steel shows good electrical properties and it is used in the nuclear and electrical power fields. The studied steel was supplied by Cia. Acos Especiais Itabira S/A - ACESITA. The material was received in the hot compressed condition, in one or two passes. The hot compressing temperatures used were 900, 1000 and 1100 deg C with soaking times ranging from 32 to 470 s. The material preferential crystallographic orientation was evaluated in every grain of the samples. The characterization techniques used were: scanning electron microscopy (SEM) using the etch pit method; X ray diffraction using the Laue back-reflection method; orientation imaging microscopy (OIM). Microstructural characterization in terms of grain size measurement and mean number of grains in the sample were also undertaken. The Laue method was found an easy technique to access crystallographic orientation of this work polycrystalline samples 2.5 mm average grain size. This was due to the inability to focus the X-rays on a single grain of the material. The scanning electron microscopy showed microcavities left by the etch pit method, which allowed the observation of the crystallographic orientation of each grain from the samples. No conclusive grain crystallographic orientation was possible to obtain by the OIM technique due to the non-existing rolling direction. A more extensive work with the OIM technique must be undertaken on the Fe-3%Si with oriented grains and non oriented grains. (author)

  19. Crystallographic study of novel transthyretin ligands exhibiting negative-cooperativity between two thyroxine binding sites.

    Directory of Open Access Journals (Sweden)

    Divya Tomar

    Full Text Available BACKGROUND: Transthyretin (TTR is a homotetrameric serum and cerebrospinal fluid protein that transports thyroxine (T4 and retinol by binding to retinol binding protein. Rate-limiting tetramer dissociation and rapid monomer misfolding and disassembly of TTR lead to amyloid fibril formation in different tissues causing various amyloid diseases. Based on the current understanding of the pathogenesis of TTR amyloidosis, it is considered that the inhibition of amyloid fibril formation by stabilization of TTR in native tetrameric form is a viable approach for the treatment of TTR amyloidosis. METHODOLOGY AND PRINCIPAL FINDINGS: We have examined interactions of the wtTTR with a series of compounds containing various substitutions at biphenyl ether skeleton and a novel compound, previously evaluated for binding and inhibiting tetramer dissociation, by x-ray crystallographic approach. High resolution crystal structures of five ligands in complex with wtTTR provided snapshots of negatively cooperative binding of ligands in two T4 binding sites besides characterizing their binding orientations, conformations, and interactions with binding site residues. In all complexes, the ligand has better fit and more potent interactions in first T4 site i.e. (AC site than the second T4 site (BD site. Together, these results suggest that AC site is a preferred ligand binding site and retention of ordered water molecules between the dimer interfaces further stabilizes the tetramer by bridging a hydrogen bond interaction between Ser117 and its symmetric copy. CONCLUSION: Novel biphenyl ether based compounds exhibit negative-cooperativity while binding to two T4 sites which suggests that binding of only single ligand molecule is sufficient to inhibit the TTR tetramer dissociation.

  20. Contribution to the crystallographic study of the uranium-oxygenated system

    International Nuclear Information System (INIS)

    Perio, P.

    1955-04-01

    Three uranium oxides, UO 2 , U 3 O 8 and UO 3 are known since a long time. The existence of a fourth, U 2 O 5 , is discussed. The mechanisms of decomposition between UO 3 and U 3 O 8 have even some shadow zones. The aim of this report is the study of the phase relations in an uranium - oxygen system, from the metal until UO 3 . We considered, on the one hand, the equilibrium relations, what should result in a diagram of phases in pressures and temperatures, on the other hand, the transformations bringing one oxide to the other, often by a continuous way and through intermediate of metastable phases. The introduction of the temperature and the consideration of the kinetics effects have permitted to raise the ambiguities. We adopted, to facilitate the presentation of the results, a partition a few arbitrary but convenient, in three chapters,: I - experimental Techniques II - Crystallographic species between U and UO 3 . III - Kinetic of oxidisation of UO 2 . (M.B.) [fr

  1. Crystallographic study of one turn of G/C-rich B-DNA.

    Science.gov (United States)

    Heinemann, U; Alings, C

    1989-11-20

    The DNA decamer d(CCAGGCCTGG) has been studied by X-ray crystallography. At a nominal resolution of 1.6 A, the structure was refined to R = 16.9% using stereochemical restraints. The oligodeoxyribonucleotide forms a straight B-DNA double helix with crystallographic dyad symmetry and ten base-pairs per turn. In the crystal lattice, DNA fragments stack end-to-end along the c-axis to form continuous double helices. The overall helical structure and, notably, the groove dimensions of the decamer are more similar to standard, fiber diffraction-determined B-DNA than A-tract DNA. A unique stacking geometry is observed at the CA/TG base-pair step, where an increased rotation about the helix axis and a sliding motion of the base-pairs along their long axes leads to a superposition of the base rings with neighboring carbonyl and amino functions. Three-center (bifurcated) hydrogen bonds are possible at the CC/GG base-pair steps of the decamer. In their common sequence elements, d(CCAGGCCTGG) and the related G.A mismatch decamer d(CCAAGATTGG) show very similar three-dimensional structures, except that d(CCAGGCCTGG) appears to have a less regularly hydrated minor groove. The paucity of minor groove hydration in the center of the decamer may be a general feature of G/C-rich DNA and explain its relative instability in the B-form of DNA.

  2. Purification, crystallization and preliminary crystallographic studies on 2-dehydro-3-deoxygalactarate aldolase from Leptospira interrogans

    International Nuclear Information System (INIS)

    Li, Xu; Huang, Hua; Song, Xiaomin; Wang, Yanli; Xu, Hang; Teng, Maikun; Gong, Weimin

    2006-01-01

    Preliminary crystallographic studies on 2-dehydro-3-deoxygalactarate aldolase from L. interrogans. 2-Dehydro-3-deoxygalactarate (DDG) aldolase is a member of the class II aldolase family and plays an important role in the pyruvate-metabolism pathway, catalyzing the reversible aldol cleavage of DDG to pyruvate and tartronic semialdehyde. As it is a potential novel antibiotic target, it is necessary to elucidate the catalytic mechanism of DDG aldolase. To determine the crystal structure, crystals of DDG aldolase from Leptospira interrogans were obtained by the hanging-drop vapour-diffusion method. The crystals diffracted to 2.2 Å resolution using a Cu Kα rotating-anode X-ray source. The crystal belonged to space group C2, with unit-cell parameters a = 293.5, b = 125.6, c = 87.6 Å, β = 100.9°. The V M is calculated to be 2.4 Å 3 Da −1 , assuming there to be 12 protein molecules in the asymmetric unit

  3. Purification, crystallization and preliminary crystallographic studies on 2-dehydro-3-deoxygalactarate aldolase from Leptospira interrogans

    Energy Technology Data Exchange (ETDEWEB)

    Li, Xu; Huang, Hua [Hefei National Laboratory for Physical Sciences at Microscale and School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230027 (China); Song, Xiaomin [Hefei National Laboratory for Physical Sciences at Microscale and School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230027 (China); National Laboratory of Biomacromolecules, Institute of Biophysics, Chinese Academy of Sciences, Beijing 100101 (China); Wang, Yanli; Xu, Hang [National Laboratory of Biomacromolecules, Institute of Biophysics, Chinese Academy of Sciences, Beijing 100101 (China); Teng, Maikun [Hefei National Laboratory for Physical Sciences at Microscale and School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230027 (China); Gong, Weimin, E-mail: wgong@sun5.ibp.ac.cn [Hefei National Laboratory for Physical Sciences at Microscale and School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230027 (China); National Laboratory of Biomacromolecules, Institute of Biophysics, Chinese Academy of Sciences, Beijing 100101 (China)

    2006-12-01

    Preliminary crystallographic studies on 2-dehydro-3-deoxygalactarate aldolase from L. interrogans. 2-Dehydro-3-deoxygalactarate (DDG) aldolase is a member of the class II aldolase family and plays an important role in the pyruvate-metabolism pathway, catalyzing the reversible aldol cleavage of DDG to pyruvate and tartronic semialdehyde. As it is a potential novel antibiotic target, it is necessary to elucidate the catalytic mechanism of DDG aldolase. To determine the crystal structure, crystals of DDG aldolase from Leptospira interrogans were obtained by the hanging-drop vapour-diffusion method. The crystals diffracted to 2.2 Å resolution using a Cu Kα rotating-anode X-ray source. The crystal belonged to space group C2, with unit-cell parameters a = 293.5, b = 125.6, c = 87.6 Å, β = 100.9°. The V{sub M} is calculated to be 2.4 Å{sup 3} Da{sup −1}, assuming there to be 12 protein molecules in the asymmetric unit.

  4. Crystallographic Study of U-Th bearing minerals in Tranomaro, Anosy Region-Madagascar

    International Nuclear Information System (INIS)

    Sahoa, F.E.; Rabesiranana, N.; Raoelina Andriambololona; Geckeis, H.; Marquardt, C.; Finck, K.

    2011-01-01

    As an alternative to conventional fossil fuel, there is a renewed interest in the nuclear fuel to support increasing energy demand. New studies are then undertaken to characterize Madagascar U-Th bearing minerals. This is the case for the urano-thorianite bearing pyroxenites in the south East of Madagascar. In this region, several quarries were abandoned, after being mined by the French Atomic Energy Commission (C.E.A) in the fifties and sixties and are now explored by new mining companies. For this purpose, seven U-Th bearing mineral samples from old abandoned uranium quarries in Tranomaro, Amboasary Sud, Madagascar, have been collected. To determine the mineral microstructure, they were investigated for qualitative and quantitative identification of crystalline compounds using X-ray powder diffraction analytical method (XRD). Results showed that the U and Th compounds, as minor elements, are present in various crystalline structures. This is important to understand their environmental behaviours, in terms of crystallographic dispersion of U-Th minerals and their impacts on human health.

  5. HRTEM study of α-AlMnSi crystals including non-crystallographic projection axes

    International Nuclear Information System (INIS)

    Song, G.L.; Bursill, L.A.

    1997-01-01

    The structure of α-AlMnSi is examined by atomic resolution high-resolution transmission electron microscopy (HRTEM) and computer-based image matching techniques. Six distinct zone axes are examined; including both normal crystallographic and non-crystallographic zones axes of the structural motifs, which have m3-bar 5 icosahedral symmetry. The results provide a sound basis for understanding HRTEM images of the quasicrystalline alloy i-AlMnSi; thus it was examined to what extent the requirements for obtaining so-called structure images of complex alloy structures may be met experimentally and define when the images may be reliably interpreted on the basis of computer simulation and image-matching at about 0.17nm resolution. Most difficulty was experienced in obtaining the experimental images, especially for the non-crystallographic zones, which are very sensitive to slight changes in orientation off the desired zone axis or projection, the rate at which the crystal thickness is increasing (wedge-angle) and the orientation of the surfaces of the specimen. Surface amorphous layers due to oxidation and/or electron-induced irradiation damage also limit the efficiency of the HRTEM analysis. For the thin specimens used for HRTEM, both the electron diffraction patterns and the HRTEM images are characteristic of Im3-bar space group symmetry. It is suggested that this Im3-bar symmetry may be an example of a statistical symmetry, where the local symmetry is close to Pm3-bar but the average symmetry is Im3-bar. The transition from Pm3-bar to Im3-bar may be understood in terms of an analysis of small changes in the outer shells of the large icosahedral structural elements which are located at the corners and body-centers of the cubic unit cell. 21 refs., 3 tabs., 10 figs

  6. Crystallographic and bioinformatic studies on restriction endonucleases: inference of evolutionary relationships in the "midnight zone" of homology.

    Science.gov (United States)

    Bujnicki, Janusz M

    2003-10-01

    Type II restriction endonucleases (ENases) cleave DNA with remarkable sequence specificity. Their discovery in 1970 and studies on molecular genetics and biochemistry carried out over the past four decades laid foundations for recombinant DNA techniques. Today, restriction enzymes are indispensable tools in molecular biology and molecular medicine and a paradigm for proteins that specifically interact with DNA as well as a challenging target for protein engineering. The sequence-structure-function relationships for these proteins are therefore of central interest in biotechnology. However, among numerous ENase sequences, only a few exhibit statistically significant similarity in pairwise comparisons, which was initially interpreted as evidence for the lack of common origin. Nevertheless, X-ray crystallographic studies of seemingly dissimilar type II ENases demonstrated that they share a common structural core and metal-binding/catalytic site, arguing for extreme divergence rather than independent evolution. A similar nuclease domain has been also identified in various enzymes implicated in DNA repair and recombination. Ironically, following the series of crystallographic studies suggesting homology of all type II ENases, bioinformatic studies provided evidence that some restriction enzymes are in fact diverged members of unrelated nuclease superfamilies: Nuc, HNH and GIY-YIG. Hence, the restriction enzymes as a whole, represent a group of functionally similar proteins, which evolved on multiple occasions and subsequently diverged into the "midnight zone" of homology, where common origins within particular groups can be inferred only from structure-guided comparisons. The structure-guided approaches used for this purpose include: identification of functionally important residues using superposition of atomic coordinates, alignment of sequence profiles enhanced by secondary structures, fold recognition, and homology modeling. This review covers recent results of

  7. Crystallization and preliminary X-ray crystallographic studies of DnaJ from Streptococcus pneumoniae

    International Nuclear Information System (INIS)

    Zhao, Shasha; Jin, Li; Niu, Siqiang; Yang, Wei; Zhang, Shaocheng; Guo, Zhen; Zhang, Hongpeng; Huang, Ailong; Yin, Yibing; Wang, Deqiang

    2013-01-01

    DnaJ from Streptococcus pneumoniae (SpDnaJ) is involved in the infectious disease process and is being developed as a potential vaccine to prevent bacterial infection. Here the expression, purification, crystallization and preliminary crystallographic analysis of SpDnaJ are reported. DnaJ, cooperating with DnaK and GrpE, promotes the folding of unfolded hydrophobic polypeptides, dissociates protein complexes and translocates protein across membranes. Additionally, DnaJ from Streptococcus pneumoniae (SpDnaJ) is involved in the infectious disease process and is being developed as a potential vaccine to prevent bacterial infection. Here the expression, purification, crystallization and preliminary crystallographic analysis of SpDnaJ are reported. The crystals belong to space groups I222 or I2 1 2 1 2 1 and the diffraction resolution is 3.0 Å with unit-cell parameters a = 47.68, b = 104.45, c = 234.57 Å. The crystal most likely contains one molecule in the asymmetric unit, with a V M value of 3.24 Å 3 Da −1 and a solvent content of 62.1%

  8. Radon anomalies prior to earthquakes (1). Review of previous studies

    International Nuclear Information System (INIS)

    Ishikawa, Tetsuo; Tokonami, Shinji; Yasuoka, Yumi; Shinogi, Masaki; Nagahama, Hiroyuki; Omori, Yasutaka; Kawada, Yusuke

    2008-01-01

    The relationship between radon anomalies and earthquakes has been studied for more than 30 years. However, most of the studies dealt with radon in soil gas or in groundwater. Before the 1995 Hyogoken-Nanbu earthquake, an anomalous increase of atmospheric radon was observed at Kobe Pharmaceutical University. The increase was well fitted with a mathematical model related to earthquake fault dynamics. This paper reports the significance of this observation, reviewing previous studies on radon anomaly before earthquakes. Groundwater/soil radon measurements for earthquake prediction began in 1970's in Japan as well as foreign countries. One of the most famous studies in Japan is groundwater radon anomaly before the 1978 Izu-Oshima-kinkai earthquake. We have recognized the significance of radon in earthquake prediction research, but recently its limitation was also pointed out. Some researchers are looking for a better indicator for precursors; simultaneous measurements of radon and other gases are new trials in recent studies. Contrary to soil/groundwater radon, we have not paid much attention to atmospheric radon before earthquakes. However, it might be possible to detect precursors in atmospheric radon before a large earthquake. In the next issues, we will discuss the details of the anomalous atmospheric radon data observed before the Hyogoken-Nanbu earthquake. (author)

  9. Study on Crystallographic Orientation Effect on Surface Generation of Aluminum in Nano-cutting.

    Science.gov (United States)

    Xu, Feifei; Fang, Fengzhou; Zhu, Yuanqing; Zhang, Xiaodong

    2017-12-01

    The material characteristics such as size effect are one of the most important factors that could not be neglected in cutting the material at nanoscale. The effects of anisotropic nature of single crystal materials in nano-cutting are investigated employing the molecular dynamics simulation. Results show that the size effect of the plastic deformation is based on different plastic carriers, such as the twin, stacking faults, and dislocations. The minimum uncut chip thickness is dependent on cutting direction, where even a negative value is obtained when the cutting direction is {110}. It also determines the material deformation and removal mechanism (e.g., shearing, extruding, and rubbing mechanism) with a decrease in uncut chip thickness. When material is deformed by shearing, the primary shearing zone expands from the stagnation point or the tip of stagnation zone. When a material is deformed by extruding and rubbing, the primary deformation zone almost parallels to the cutting direction and expands from the bottom of the cutting edge merging with the tertiary deformation zone. The generated surface quality relates to the crystallographic orientation and the minimum uncut chip thickness. The cutting directions of {110}, {110}, and {111}, whose minimum uncut chip thickness is relatively small, have better surface qualities compared to the other cutting direction.

  10. Study of the crystallographic and magnetic properties of cubic manganite spinels NiMn2O4

    International Nuclear Information System (INIS)

    Boucher, B.

    1969-01-01

    We study the variation of the crystallographic properties (inversion degree, position parameters and short range order) of the cubic spinel Mn ν Ni 1-ν [Mn 2ν Ni ν ]O 4 , as a function of the thermal treatment applied to the sample. ν lies between 0. 74 and 0. 93; the slower the sample is cooled the more inverse it is. We show, in a molecular field theory, that a system of three magnetic sublattices can afford a 'star' configuration. We establish the conditions of stability of such a structure and its evolution as a function of temperature is foreseen. Neutron diffraction measurements show that the magnetic structure of NiMn 2 O 4 at 4.2 K is a 'star' configuration and that with increasing temperature it becomes a collinear structure in agreement with the theory. Furthermore, we find an anomaly in the value of specific heat at the transition temperature between 'star' and collinear structures. (author) [fr

  11. New study reveals twice as many asteroids as previously believed

    Science.gov (United States)

    2002-05-01

    The ISO satellite Credits: ESA ISO An artist's impression of the ISO spacecraft. The ISO Deep Asteroid Search indicates that there are between 1.1 million and 1.9 million 'space rocks' larger than 1 kilometre in diameter in the so-called 'main asteroid belt', about twice as many as previously believed. However, astronomers think it is premature to revise current assessments of the risk of the Earth being hit by an asteroid. Despite being in our own Solar System, asteroids can be more difficult to study than very distant galaxies. With sizes of up to one thousand kilometres in diameter, the brightness of these rocky objects may vary considerably in just a few minutes. They move very quickly with respect to the stars - they have been dubbed 'vermin of the sky' because they often appear as trails on long exposure images. This elusiveness explains why their actual number and size distribution remains uncertain. Most of the almost 40,000 asteroids catalogued so far (1) orbit the Sun forming the 'main asteroid belt', between Mars and Jupiter, too far to pose any threat to Earth. However, space-watchers do keep a closer eye on another category of asteroids, the 'Near Earth Asteroids' or 'NEAs', which are those whose orbits cross, or are likely to cross, that of our planet. The ISO Deep Asteroid Search (IDAS), the first systematic search for these objects performed in infrared light, focused on main belt asteroids. Because it is impossible to simply point the telescope at the whole main belt and count, astronomers choose selected regions of the belt and then use a theoretical model to extrapolate the data to the whole belt. Edward Tedesco (TerraSystems, Inc., New Hampshire, United States) and François-Xavier Desert (Observatoire de Grenoble, France) observed their main belt selected areas in 1996 and 1997 with ESA's ISO. They found that in the middle region of the belt the density of asteroids was 160 asteroids larger than 1 kilometre per square degree - an area of the

  12. A crystallographic and molecular modelling study of the potencies of four diastereoisomers of peptidomimetic inhibitors of HIV-1 protease

    Czech Academy of Sciences Publication Activity Database

    Mesters, J.; Hillisch, A.; Ciatto, C.; Pichová, Iva; Konvalinka, Jan; Souček, Milan; Sedláček, Juraj; Hilgenfeld, R.

    1998-01-01

    Roč. 5, A - special (1998), s. 104 ISSN 1211-5894. [Materials Structure in Chemistry, Biology, Physics and Technology. European Crystallographic Meeting /18./. 15.08.1998-20.08.1998, Praha] Subject RIV: CE - Biochemistry

  13. Crystallographic, DFT and docking (cathepsin B) studies on an organotellurium(IV) compound

    International Nuclear Information System (INIS)

    Caracelli, Ignez; Maganhi, Stella H.; Zukerman-Schpector, Julio; Sousa Madureira, Lucas; Stefani, Helio A.; Guadagnin, Rafael C.; Tiekink, Edward R.T.

    2016-01-01

    Some biologically active organotellurium compounds exhibit inhibitory potency against cathepsin B. In this study, an alkyl derivative, viz. [CH 3 (CH 2 ) 2 C(I)=C(H)](nBu)TeI 2 , 1, has been structurally characterised by X-ray crystallography and shown to be coordinated within a C 2 I 2 donor set. When the stereochemically active lone pair of electrons is taken into account, a distorted trigonal bipyramidal geometry results with the iodide atoms in axial positions. Both intra- and inter-molecular Te..I interactions are also noted. If all interactions are considered, the coordination geometry is based on a Ψ-pentagonal bipyramidal geometry. An unusual feature of the structure is the curving of the functionalised C 5 chain. This feature has been explored by DFT methods and shown to arise as a result of close C-H..I interactions. A docking study (cathepsin B) was performed to understand the inhibition mechanism and to compare the new results with previous observations. Notably, 1 has the same pose exhibited by analogous biologically active compounds with aryl groups. Thus, the present study suggests that (alkyl) 2 TeX 2 compounds should also be evaluated for biological activity.

  14. Crystallographic, DFT and docking (cathepsin B) studies on an organotellurium(IV) compound

    Energy Technology Data Exchange (ETDEWEB)

    Caracelli, Ignez; Maganhi, Stella H. [Univ. Federal de Sao Carlos (Brazil). BioMat; Zukerman-Schpector, Julio; Sousa Madureira, Lucas [Univ. Federal de Sao Carlos (Brazil). Lab. de Cristalografia, Estereodinamica e Modelagem Molecular; Stefani, Helio A. [Sao Paulo Univ. (Brazil). Dept. de Farmacia; Guadagnin, Rafael C. [Univ. Federal de Sao Paulo, Diadema (Brazil). Inst. e Ciencias Mabientais, Quimicas e Farmaceuticas; Tiekink, Edward R.T. [Sunway Univ., Selangor Darul Ehsan (Malaysia). Centre for Crystalline Materials

    2016-08-01

    Some biologically active organotellurium compounds exhibit inhibitory potency against cathepsin B. In this study, an alkyl derivative, viz. [CH{sub 3}(CH{sub 2}){sub 2}C(I)=C(H)](nBu)TeI{sub 2}, 1, has been structurally characterised by X-ray crystallography and shown to be coordinated within a C{sub 2}I{sub 2} donor set. When the stereochemically active lone pair of electrons is taken into account, a distorted trigonal bipyramidal geometry results with the iodide atoms in axial positions. Both intra- and inter-molecular Te..I interactions are also noted. If all interactions are considered, the coordination geometry is based on a Ψ-pentagonal bipyramidal geometry. An unusual feature of the structure is the curving of the functionalised C{sub 5} chain. This feature has been explored by DFT methods and shown to arise as a result of close C-H..I interactions. A docking study (cathepsin B) was performed to understand the inhibition mechanism and to compare the new results with previous observations. Notably, 1 has the same pose exhibited by analogous biologically active compounds with aryl groups. Thus, the present study suggests that (alkyl){sub 2}TeX{sub 2} compounds should also be evaluated for biological activity.

  15. Synthesis of Cu and Ce co-doped ZnO nanoparticles: crystallographic, optical, molecular, morphological and magnetic studies

    Directory of Open Access Journals (Sweden)

    Rawat Mohit

    2017-07-01

    Full Text Available In the present research work, crystallographic, optical, molecular, morphological and magnetic properties of Zn1-xCuxO (ZnCu and Zn1-x-yCeyCuxO (ZnCeCu nanoparticles have been investigated. Polyvinyl alcohol (PVA coated ZnCu and ZnCeCu nanoparticles have been synthesized by chemical sol-gel method and thoroughly studied using various characterization techniques. X-ray diffraction pattern indicates the wurtzite structure of the synthesized ZnCu and ZnCeCu particles. Transmission electron microscopy analysis shows that the synthesized ZnCu and ZnCeCu particles are of spherical shape, having average sizes of 27 nm and 23 nm, respectively. The incorporation of Cu and Ce in the ZnO lattice has been confirmed through Fourier transform infrared spectroscopy. Room temperature photoluminescence spectra of the ZnO doped with Cu and co-doped Ce display two emission bands, predominant ultra-violet near-band edge emission at 409.9 nm (3 eV and a weak green-yellow emission at 432.65 nm (2.27 eV. Room temperature magnetic study confirms the diamagnetic behavior of ZnCu and ferromagnetic behavior of ZnCeCu.

  16. Overexpression, purification, crystallization and preliminary crystallographic studies of a hyperthermophilic adenylosuccinate synthetase from Pyrococcus horikoshii OT3

    International Nuclear Information System (INIS)

    Wang, Xiaoying; Akasaka, Ryogo; Takemoto, Chie; Morita, Satoshi; Yamaguchi, Machiko; Terada, Takaho; Shirozu, Mikako; Yokoyama, Shigeyuki; Chen, Shilin; Si, Shuyi; Xie, Yong

    2011-01-01

    A hyperthermophilic adenylosuccinate synthetase from P. horikoshii OT3, which is 90–120 amino acids shorter than those from the vast majority of organisms, was expressed, purified and crystallized and X-ray diffraction data were collected to 2.5 Å resolution. Adenylosuccinate synthetase (AdSS) is a ubiquitous enzyme that catalyzes the first committed step in the conversion of inosine monophosphate (IMP) to adenosine monophosphate (AMP) in the purine-biosynthetic pathway. Although AdSS from the vast majority of organisms is 430–457 amino acids in length, AdSS sequences isolated from thermophilic archaea are 90–120 amino acids shorter. In this study, crystallographic studies of a short AdSS sequence from Pyrococcus horikoshii OT3 (PhAdSS) were performed in order to reveal the unusual structure of AdSS from thermophilic archaea. Crystals of PhAdSS were obtained by the microbatch-under-oil method and X-ray diffraction data were collected to 2.50 Å resolution. The crystal belonged to the trigonal space group P3 2 12, with unit-cell parameters a = b = 57.2, c = 107.9 Å. There was one molecule per asymmetric unit, giving a Matthews coefficient of 2.17 Å 3 Da −1 and an approximate solvent content of 43%. In contrast, the results of native polyacrylamide gel electrophoresis and analytical ultracentrifugation showed that the recombinant PhAdSS formed a dimer in solution

  17. Crystallization and preliminary crystallographic studies of LipA, a secretory lipase/esterase from Xanthomonas oryzae pv. oryzae

    International Nuclear Information System (INIS)

    Aparna, Gudlur; Chatterjee, Avradip; Jha, Gopaljee; Sonti, Ramesh V.; Sankaranarayanan, Rajan

    2007-01-01

    The crystallization and preliminary crystallographic studies of LipA, a lipase/esterase secreted by X. oryzae pv. oryzae during its infection of rice plants, are reported. Xanthomonas oryzae pv. oryzae is the causal agent of bacterial leaf blight, a serious disease of rice. Several enzymes that are secreted through the type II secretion system of this bacterium play an important role in the plant–microbe interaction, being important for virulence and also being able to induce potent host defence responses. One of these enzymes is a secretory lipase/esterase, LipA, which shows a very weak homology to other bacterial lipases and gives a positive tributyrin plate assay. In this study, LipA was purified from the culture supernatant of an overexpressing clone of X. oryzae pv. oryzae and two types of crystals belonging to space group C2 but with two different unit-cell parameters were obtained using the hanging-drop vapour-diffusion method. Type I crystals diffract to a maximum resolution of 1.89 Å and have unit-cell parameters a = 93.1, b = 62.3, c = 66.1 Å, β = 90.8°. Type II crystals have unit-cell parameters a = 103.6, b = 54.6, c = 66.3 Å, β = 92.6° and diffract to 1.86 Å. Solvent-content analysis shows one monomer in the asymmetric unit in both the crystal forms

  18. ((S)-3-Mercapto-2-methylpropanamido)acetic acid derivatives as metallo-β-lactamase inhibitors: Synthesis, kinetic and crystallographic studies.

    Science.gov (United States)

    Liu, Sha; Jing, Li; Yu, Zhu-Jun; Wu, Chengyong; Zheng, Yongxiang; Zhang, En; Chen, Qiang; Yu, Yamei; Guo, Li; Wu, Yong; Li, Guo-Bo

    2018-02-10

    The emergence and global spread of metallo-β-lactamase (MBL) mediated resistance to almost all β-lactam antibacterials poses a serious threat to public health. Since no clinically useful MBL inhibitors have been reported, there is an urgent need to develop new potent broad-spectrum MBL inhibitors effective against antibacterial resistance. Herein, we synthesized a set of 2-substituted ((S)-3-mercapto-2-methylpropanamido) acetic acid derivatives, some of which displayed potent inhibition with high ligand efficiency to the clinically relevant MBL subtypes, Verona Integron-encoded MBL (VIM)-2 and New Delhi MBL (NDM)-1. Kinetic studies revealed that the inhibitors are not strong zinc chelators in solution, and they bind reversibly to VIM-2 but dissociate very slowly. Crystallographic analyses revealed that they inhibit VIM-2 via chelating the active site zinc ions and interacting with catalytically important residues. Further cell- and zebrafish-based assays revealed that the inhibitors slightly increase susceptibility of E. coli cells expressing VIM-2 to meropenem, and they have no apparent toxicity to the viability of HEK293T cells and the zebrafish embryogenesis. Copyright © 2018 Elsevier Masson SAS. All rights reserved.

  19. Crystallographic properties of fertilizer compounds

    Energy Technology Data Exchange (ETDEWEB)

    Frazier, A.W.; Dillard, E.F.; Thrasher, R.D.; Waerstad, K.R.; Hunter, S.R.; Kohler, J.J.; Scheib, R.M.

    1991-02-01

    This bulletin is a compilation of crystallographic data collected at NFERC on 450 fertilizer-related compounds. In TVA's fertilizer R and D program, petrographic examination, XRD, and infrared spectroscopy are combined with conventional chemical analysis methods in identifying the individual compounds that occur in fertilizer materials. This handbook brings together the results of these characterization studies and supplemental crystallographic data from the literature. It is in one-compound-per-page, loose-leaf format, ordered alphabetically by IUPAC name. Indexes provided include IUPAC name, formula, group, alternate formula, synonyms, x-ray data, optical data. Tables are given for solids, compounds in commercial MAP and DAP, and matrix materials in phosphate rock.

  20. Crystallographic and infrared spectroscopic study of bond distances in Ln[Fe(CN)6].4H2O (Ln=lanthanide)

    International Nuclear Information System (INIS)

    Zhou Xianju; Wong, W.-T.; Faucher, Michele D.; Tanner, Peter A.

    2008-01-01

    Along with crystallographic data of Ln[Fe(CN) 6 ].4H 2 O (Ln=lanthanide), the infrared spectra are reassigned to examine bond length trends across the series of Ln. The changes in mean Ln-O, Ln-N, C≡N and Fe-C distances are discussed and the bond natures of Ln-N and Ln-O are studied by bond length linear or quadratic fitting and comparisons with relevant ionic radii. The two different C≡N bond distances have been simulated by the covalo-electrostatic model. - Graphical abstract: Crystallographic and FTIR data for Ln[Fe(CN) 6 ].4H 2 O enable the changes in Ln-O, Ln-N, C≡N and Fe-C distances to be determined and modeled across the lanthanide series

  1. Crystallographic and kinetic study of riboflavin synthase from Brucella abortus, a chemotherapeutic target with an enhanced intrinsic flexibility

    International Nuclear Information System (INIS)

    Serer, María I.; Bonomi, Hernán R.; Guimarães, Beatriz G.; Rossi, Rolando C.; Goldbaum, Fernando A.; Klinke, Sebastián

    2014-01-01

    This work reports crystal structures of trimeric riboflavin synthase from the pathogen B. abortus both as the apo protein and in complex with several ligands of interest. It is shown that ligand binding drives the assembly of the unique active site of the trimer, and these findings are complemented by a detailed kinetic study on this enzyme, in which marked inhibition by substrate and product was observed. Riboflavin synthase (RS) catalyzes the last step of riboflavin biosynthesis in microorganisms and plants, which corresponds to the dismutation of two molecules of 6,7-dimethyl-8-ribityllumazine to yield one molecule of riboflavin and one molecule of 5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione. Owing to the absence of this enzyme in animals and the fact that most pathogenic bacteria show a strict dependence on riboflavin biosynthesis, RS has been proposed as a potential target for antimicrobial drug development. Eubacterial, fungal and plant RSs assemble as homotrimers lacking C 3 symmetry. Each monomer can bind two substrate molecules, yet there is only one active site for the whole enzyme, which is located at the interface between two neighbouring chains. This work reports the crystallographic structure of RS from the pathogenic bacterium Brucella abortus (the aetiological agent of the disease brucellosis) in its apo form, in complex with riboflavin and in complex with two different product analogues, being the first time that the structure of an intact RS trimer with bound ligands has been solved. These crystal models support the hypothesis of enhanced flexibility in the particle and also highlight the role of the ligands in assembling the unique active site. Kinetic and binding studies were also performed to complement these findings. The structural and biochemical information generated may be useful for the rational design of novel RS inhibitors with antimicrobial activity

  2. Crystallographic and kinetic study of riboflavin synthase from Brucella abortus, a chemotherapeutic target with an enhanced intrinsic flexibility

    Energy Technology Data Exchange (ETDEWEB)

    Serer, María I.; Bonomi, Hernán R. [IIBBA–CONICET, Avenida Patricias Argentinas 435, C1405BWE Buenos Aires (Argentina); Guimarães, Beatriz G. [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin BP 48, 91192 Gif-sur-Yvette CEDEX (France); Rossi, Rolando C. [Universidad de Buenos Aires, Junín 956, C1113AAD Buenos Aires (Argentina); Goldbaum, Fernando A.; Klinke, Sebastián, E-mail: sklinke@leloir.org.ar [IIBBA–CONICET, Avenida Patricias Argentinas 435, C1405BWE Buenos Aires (Argentina)

    2014-05-01

    This work reports crystal structures of trimeric riboflavin synthase from the pathogen B. abortus both as the apo protein and in complex with several ligands of interest. It is shown that ligand binding drives the assembly of the unique active site of the trimer, and these findings are complemented by a detailed kinetic study on this enzyme, in which marked inhibition by substrate and product was observed. Riboflavin synthase (RS) catalyzes the last step of riboflavin biosynthesis in microorganisms and plants, which corresponds to the dismutation of two molecules of 6,7-dimethyl-8-ribityllumazine to yield one molecule of riboflavin and one molecule of 5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione. Owing to the absence of this enzyme in animals and the fact that most pathogenic bacteria show a strict dependence on riboflavin biosynthesis, RS has been proposed as a potential target for antimicrobial drug development. Eubacterial, fungal and plant RSs assemble as homotrimers lacking C{sub 3} symmetry. Each monomer can bind two substrate molecules, yet there is only one active site for the whole enzyme, which is located at the interface between two neighbouring chains. This work reports the crystallographic structure of RS from the pathogenic bacterium Brucella abortus (the aetiological agent of the disease brucellosis) in its apo form, in complex with riboflavin and in complex with two different product analogues, being the first time that the structure of an intact RS trimer with bound ligands has been solved. These crystal models support the hypothesis of enhanced flexibility in the particle and also highlight the role of the ligands in assembling the unique active site. Kinetic and binding studies were also performed to complement these findings. The structural and biochemical information generated may be useful for the rational design of novel RS inhibitors with antimicrobial activity.

  3. Crystallographic and optical studies on Cr doped ZnS nanocrystals

    Directory of Open Access Journals (Sweden)

    M. R. Bodke

    2014-09-01

    Full Text Available Chromium doped ZnS nanocrystals with pure and 10% compositions were synthesized by chemical co-precipitation route. Samples were characterized by X-ray diffraction (XRD technique, Fourier transforms infrared spectroscopy (FTIR and UV-Visible spectrometer. Lattice parameter 'a' decreases and grain size increases with increasing Cr concentration. XRD study shows that both the samples have cubic structure. Grain size increases due to ionic radius. The functional groups and chemical species of Cr doped ZnO samples were determined using FTIR data. UV-Vis study revealed that red shift is clearly observed in absorption band. Surface morphology of pure and 10% Cr doped samples was investigated by SEM technique and it is confirmed that images exibit cubic form of the samples. Using EDS, percentage of chemical compositions of material recorded.

  4. Beyond crystallography: the study of disorder, nanocrystallinity and crystallographically challenged materials with pair distribution functions.

    Science.gov (United States)

    Billinge, Simon J L; Kanatzidis, M G

    2004-04-07

    Studying the structure of disordered and partially ordered materials is notoriously difficult. Recently, significant advances have been made using the atomic pair distribution function (PDF) analysis of powder diffraction data coupled with the use of advanced X-ray and neutron sources and fast computers. Here we summarize some of the more spectacular successes of this technique in studying the structure of complex materials and compounds. Our purpose is to make the PDF analysis technique familiar to the chemical community by describing its methodologies and highlighting its potential in solving structural characterization problems that are intractable by any other technique available to this community e.g. single crystal diffraction, Rietveld refinement of powder diffraction data and extended X-ray absorption fine structure analysis (EXAFS).

  5. Device for the crystallographic study of substances maintained at liquid nitrogen temperature

    International Nuclear Information System (INIS)

    Pluchery, M.; Debrenne, P.

    1961-01-01

    When a substance to be studied has been submitted to a processing at low temperature, and that no heating can be tolerated between this processing and the X-ray investigation, conventional low temperature devices are difficult to use. Diffraction lines are recorded, as well as Bragg angles between 55 and 88 deg. The authors present a device that allows a sample permanently immersed in liquid nitrogen to be studied, either through its lower part, or as a whole. They describe the operation principle, how a sample is set into place, how measurements are performed. They comment technical characteristics and performance. This device has been used to measure parameters of graphite irradiated at high temperature [fr

  6. Molecular Photocrystallography:A Study of Metastable and Transient Species by Non-Ambient Crystallographic Techniques

    OpenAIRE

    Hatcher, L E

    2014-01-01

    This thesis describes the synthesis and crystallisation of a selection of known and novel transition-metal – nitrite complexes and their detailed study using non-ambient X-ray diffraction techniques. These coordination compounds are specifically investigated for their ability to undergo nitro – nitrito linkage isomerisation in the single-crystal, with conversion between isomers achieved on either thermal- or photoactivation. The lifetime of the excited-state isomer is strongly dependent on th...

  7. Novel biphenyl ester derivatives as tyrosinase inhibitors: Synthesis, crystallographic, spectral analysis and molecular docking studies.

    Directory of Open Access Journals (Sweden)

    Huey Chong Kwong

    Full Text Available Biphenyl-based compounds are clinically important for the treatments of hypertension and inflammatory, while many more are under development for pharmaceutical uses. In the present study, a series of 2-([1,1'-biphenyl]-4-yl-2-oxoethyl benzoates, 2(a-q, and 2-([1,1'-biphenyl]-4-yl-2-oxoethyl pyridinecarboxylate, 2(r-s were synthesized by reacting 1-([1,1'-biphenyl]-4-yl-2-bromoethan-1-one with various carboxylic acids using potassium carbonate in dimethylformamide at ambient temperature. Single-crystal X-ray diffraction studies revealed a more closely packed crystal structure can be produced by introduction of biphenyl moiety. Five of the compounds among the reported series exhibited significant anti-tyrosinase activities, in which 2p, 2r and 2s displayed good inhibitions which are comparable to standard inhibitor kojic acid at concentrations of 100 and 250 μg/mL. The inhibitory effects of these active compounds were further confirmed by computational molecular docking studies and the results revealed the primary binding site is active-site entrance instead of inner copper binding site which acted as the secondary binding site.

  8. Complex crystallographic study of potassium sulfate-ammonium sulfate solid solutions

    International Nuclear Information System (INIS)

    Punin, Yu.O.; Smetannikov, O.G.; Zhogin, A.N.; Demidova, G.E.

    1999-01-01

    The variation in the morphological, optical, and crystallochemical characteristics of a continuous series of (NH 4 ,K) 2 SO 4 solid solutions have been considered. It has been established that both habit and optical sign of the crystals of these solid solutions change twice. In the composition range studied, the unit-cell parameters have two anomalous ranges of their variation: the dependences of a and c on the (NH 4 ) 2 SO 4 content show the inflections at 8-13 mol%(NH 4 ) 2 SO 4 , whereas the dependences of a and b on the (NH 4 ) 2 SO 4 content show the discontinuities at 43-60 mol%(NH 4 ) 2 SO 4 . The comparison of the experimental and theoretical intensity ratios, I 002 /I 013 , shows that crystals with different degree of order with respect to K + and the (NH 4 ) + cations can exist. The results obtained indicate that the (K,NH 4 ) 2 SO 4 solid solutions are far from being ideal, which is seen from the nonlinear variation of the properties studied for crystals of different compositions. The phase diagram of the system has been refined

  9. Cloning, expression, purification and crystallographic studies of galectin-11 from domestic sheep (Ovis aries).

    Science.gov (United States)

    Sakthivel, Dhanasekaran; Littler, Dene; Shahine, Adam; Troy, Sally; Johnson, Matthew; Rossjohn, Jamie; Piedrafita, David; Beddoe, Travis

    2015-08-01

    Galectins are an evolutionarily conserved family of proteins that translate glycan recognition into cellular effects. Galectin-11 is a unique member of the galectin family that is only expressed in ruminants such as sheep, goat and cattle and that plays a critical role in several important biological processes, such as reproduction and parasite-mediated innate immune responses. Currently, these two areas are of major importance for the sustainability of ruminant livestock production. Despite the emerging biological significance of galectin-11, no structural information is available. It is expected that structural studies will unravel the functional mechanisms of galectin-11 activity. Here, the expression, purification and crystallization of the ruminant-specific galectin-11 from domestic sheep and the collection of X-ray data to 2.0 Å resolution are reported.

  10. Study of the Adsorption of Atoms and Molecules on Silicon Surfaces: Crystallographics and Electronic Structure

    International Nuclear Information System (INIS)

    Bengio, Silvina

    2003-01-01

    This thesis work has been concerned with adsorption properties of silicon surfaces.The atomic and electronic structure of molecules and atoms adsorbed on Si has been investigated by means of photoemission experiments combined with synchrotron radiation.The quantitative atomic structure determination was held applying the photoelectron diffraction technique.This technique is sensible to the local structure of a reference atomic specie and has elemental and chemical-state specificity.This approach has been applied to three quite different systems with different degrees of complexity, Sb/Si(111) √3x √3R30 0 , H 2 O/Si(100)2x1 and NH 3 /Si(111)7x7.Our results show that Sb which forms a ( √3√3)R30 0 phase produces a bulklike-terminated Si(111)1x1 substrate free of stacking faults.Regarding the atomic structure of its interface, this study strongly favours the T4-site milkstool model over the H3 one.An important aspect regarding the H 2 O/Si(100)(2x1) system was establishing the limits of precision with which one can determine not only the location of the adsorbed hydroxyl (OH) species, but also the extent to which this adsorption modifes the asymmetric dimers of the clean surface to which it is bonded.On the Si(111)(7x7) surface the problem is particularly complex because there are several different potentially active sites for NH3 adsorption and fragmentation.The application of the PhD method, however, has shown that the majority of the N atoms are on so-called 'rest atom' sites when deposited at RT.This is consistent with the N in the NH2 chemical state.This investigation represents the first quantitative structural study of any molecular adsorbate on the complex Si(111)(7x7) surface.This atomic structures determination shows the PhD is a powerful tool for the atomic structure determination.The molecular systems interacting with the active sites of the substrate fragments producing a short-range order surface.This long-range disorder is produced by the

  11. Charge-assisted triel bonding interactions in solid state chemistry: A combined computational and crystallographic study

    Science.gov (United States)

    Bauzá, Antonio; García-Llinás, Xavier; Frontera, Antonio

    2016-12-01

    A combined energetic and geometric study of a series of triel bond complexes involving haloborane salts has been carried out at the M06-2X/def2-QZVPD level of theory. We have used 1-(dihaloboranyl)pyridin-1-ium compounds Py+BX2 (X = Cl, Br and I) as triel bond donors and Cl-, Br-, HCO2-, BF4- and ClO4- as electron donor moieties. In addition we have used Bader's theory of 'atoms in molecules' to further characterize the noncovalent interactions described herein. Finally, several examples were retrieved from the CSD (Cambridge Structural Database) in order to provide experimental support to the results presented in this work.

  12. Complex assembly, crystallization and preliminary X-ray crystallographic studies of duck MHC class I molecule

    International Nuclear Information System (INIS)

    Zhang, Jianhua; Chen, Yong; Gao, Feng; Chen, Weihong; Qi, Jianxun; Xia, Chun

    2009-01-01

    Using a peptide derived from H5N1, a complex of duck MHC class I molecule (DuMHC I) with duck β 2 -microglobulin (Duβ 2 m) was assembled and crystallized. Initial structure analysis indicated that the crystals did not contain the complete DuMHC I complex but instead contained DuMHC I α3-domain and Duβ 2 m subunits. In order to understand the biological properties of the immune systems of waterfowl and to establish a system for structural studies of duck class I major histocompatibility complex (DuMHC I), a complex of DuMHC I with duck β 2 -microglobulin (Duβ 2 m) and the peptide AEIEDLIF (AF8) derived from H5N1 NP residues 251–258 was assembled. The complex was crystallized; the crystals belonged to space group C222 1 , with unit-cell parameters a = 54.7, b = 72.4, c = 102.2 Å, and diffracted to 2.3 Å resolution. Matthews coefficient calculation and initial structure determination by molecular replacement showed that the crystals did not contain the whole DuMHC I complex, but instead contained the DuMHC I α3 domain and a Duβ2m molecule (DuMHC I α3+β2m). Another complex of DuMHC I with the peptide IDWFDGKE derived from a chicken fusion protein also generated the same results. The stable structure of DuMHC I α3+β2m may reflect some unique characteristics of DuMHC I and pave the way for novel MHC structure-related studies in the future

  13. Study of the Adsorption of Atoms and Molecules on Silicon Surfaces Crystallographics and Electronic Structure

    CERN Document Server

    Bengio, S

    2003-01-01

    This thesis work has been concerned with adsorption properties of silicon surfaces.The atomic and electronic structure of molecules and atoms adsorbed on Si has been investigated by means of photoemission experiments combined with synchrotron radiation.The quantitative atomic structure determination was held applying the photoelectron diffraction technique.This technique is sensible to the local structure of a reference atomic specie and has elemental and chemical-state specificity.This approach has been applied to three quite different systems with different degrees of complexity, Sb/Si(111) sq root 3x sq root 3R30 sup 0 , H sub 2 O/Si(100)2x1 and NH sub 3 /Si(111)7x7.Our results show that Sb which forms a ( sq root 3 sq root 3)R30 sup 0 phase produces a bulklike-terminated Si(111)1x1 substrate free of stacking faults.Regarding the atomic structure of its interface, this study strongly favours the T4-site milkstool model over the H3 one.An important aspect regarding the H sub 2 O/Si(100)(2x1) system was esta...

  14. Purification, crystallization and preliminary X-ray crystallographic studies of the Mycobacterium tuberculosis DNA gyrase CTD

    International Nuclear Information System (INIS)

    Darmon, Amélie; Piton, Jérémie; Roué, Mélanie; Petrella, Stéphanie; Aubry, Alexandra; Mayer, Claudine

    2012-01-01

    The M. tuberculosis DNA gyrase A C-terminal domain (CTD) was crystallized using the hanging-drop vapour-diffusion method. The crystals belonged to space group P2 1 2 1 2 1 and diffraction data were collected to a resolution of 1.55 Å. Mycobacterium tuberculosis DNA gyrase, a nanomachine involved in regulation of DNA topology, is the only type II topoisomerase present in this organism and hence is the sole target of fluoroquinolone in the treatment of tuberculosis. The C-terminal domain (CTD) of the DNA gyrase A subunit possesses a unique feature, the ability to wrap DNA in a chiral manner, that plays an essential role during the catalytic cycle. A construct of 36 kDa corresponding to this domain has been overproduced, purified and crystallized. Diffraction data were collected to 1.55 Å resolution. Cleavage of the N-terminal His tag was crucial for obtaining crystals. The crystals belonged to space group P2 1 2 1 2 1 , with one molecule in the asymmetric unit and a low solvent content (33%). This is the first report of the crystallization and preliminary X-ray diffraction studies of a DNA gyrase CTD from a species that contains one unique type II topoisomerase

  15. Crystallization and preliminary X-ray crystallographic studies of the alkanesulfonate FMN reductase from Escherichia coli

    International Nuclear Information System (INIS)

    Gao, Benlian; Bertrand, Adam; Boles, William H.; Ellis, Holly R.; Mallett, T. Conn

    2005-01-01

    Crystallization of the native and SeMet FMN reductase protein of the E. coli alkanesulfonate monooxygenase two-component enzyme system is reported. The alkanesulfonate FMN reductase (SsuE) from Escherichia coli catalyzes the reduction of FMN by NADPH to provide reduced flavin for the monooxygenase (SsuD) enzyme. The vapor-diffusion technique yielded single crystals that grow as hexagonal rods and diffract to 2.9 Å resolution using synchrotron X-ray radiation. The protein crystallizes in the primitive hexagonal space group P622. The SsuE protein lacks any cysteine or methionine residues owing to the role of the SsuE enzyme in the acquisition of sulfur during sulfate starvation. Therefore, substitution of two leucine residues (Leu114 and Leu165) to methionine was performed to obtain selenomethionine-containing SsuE for MAD phasing. The selenomethionine derivative of SsuE has been expressed and purified and crystals of the protein have been obtained with and without bound FMN. These preliminary studies should lead to the structure solution of SsuE. It is anticipated that this new protein structure will provide detailed structural information on specific active-site regions of the protein and insight into the mechanism of flavin reduction and transfer of reduced flavin

  16. Palladium(II) complexes of 2-pyridylmethylamine and 8-aminoquinoline: A crystallographic and DFT study

    Science.gov (United States)

    Akerman, Kate J.; Venter, Chané; Hunter, Leigh A.; Akerman, Matthew P.

    2015-07-01

    Two nominally square planar palladium(II) chelates: dichloro-(2-aminomethylpyridine-N,N‧)-palladium(II) ([Pd(L1)Cl2]) and dichloro-(8-aminoquinoline)-palladium(II) ([Pd(L2)Cl2]) have been synthesised and studied by X-ray crystallography and DFT methods. [Pd(L1)Cl2] crystallised in the monoclinic space group C2/c. In the solid state this compound exists as a one-dimensional supramolecular structure supported by Nsbnd H⋯Cl hydrogen bonds and metallophilic Pd⋯Pd interactions. The same hydrogen bonding motif leads to a two-dimensional supramolecular structure in the case of [Pd(L2)Cl2]; this structure is devoid of metallophilic interactions. DFT simulations show that the planar geometry of [Pd(L1)Cl2] in the solid state is not the lowest energy conformation. An out-of-plane distortion of the methylene group leads to a structure ca. 11 kJ mol-1 lower in energy. The NBO partial charges provide insight into the stability of the hydrogen bonding motif. TD-DFT calculations were used to delineate the experimental UV-visible spectra.

  17. Crystallographic Study of Peptidoglycan Biosynthesis Enzyme MurD: Domain Movement Revisited.

    Directory of Open Access Journals (Sweden)

    Roman Šink

    Full Text Available The biosynthetic pathway of peptidoglycan, an essential component of bacterial cell wall, is a well-recognized target for antibiotic development. Peptidoglycan precursors are synthesized in the bacterial cytosol by various enzymes including the ATP-hydrolyzing Mur ligases, which catalyze the stepwise addition of amino acids to a UDP-MurNAc precursor to yield UDP-MurNAc-pentapeptide. MurD catalyzes the addition of D-glutamic acid to UDP-MurNAc-L-Ala in the presence of ATP; structural and biochemical studies have suggested the binding of the substrates with an ordered kinetic mechanism in which ligand binding inevitably closes the active site. In this work, we challenge this assumption by reporting the crystal structures of intermediate forms of MurD either in the absence of ligands or in the presence of small molecules. A detailed analysis provides insight into the events that lead to the closure of MurD and reveals that minor structural modifications contribute to major overall conformation alterations. These novel insights will be instrumental in the development of new potential antibiotics designed to target the peptidoglycan biosynthetic pathway.

  18. Crystallization and preliminary crystallographic studies of human septin 1 with site-directed mutations

    International Nuclear Information System (INIS)

    Hu, Hao; Yu, Wen-bo; Li, Shu-xing; Ding, Xiang-ming; Yu, Long; Bi, Ru-Chang

    2006-01-01

    The homogeneity of septin 1 has been improved by site-directed mutation of serine residues and only a small alteration in the secondary structure is observed to arise from the mutations. Crystals of the septin 1 mutant were grown and diffraction data were collected to 2.5 Å resolution. Septin 1 is a member of an evolutionarily conserved family of GTP-binding and filament-forming proteins named septins, which function in diverse processes including cytokinasis, vesicle trafficking, apoptosis, remodelling of the cytoskeleton, infection, neurodegeneration and neoplasia. Human septin 1 has been expressed and purified, but suffers from severe aggregation. Studies have shown that septin 1 with site-directed mutations of five serine residues (Ser19, Ser206, Ser307, Ser312 and Ser315) has a much lower degree of aggregation and better structural homogeneity and that the mutations cause only slight perturbations in the secondary structure of septin 1. This septin 1 mutant was crystallized and diffraction data were collected to 2.5 Å resolution. The space group is P422, with unit-cell parameters a = b = 106.028, c = 137.852 Å

  19. Expression, purification, crystallization and crystallographic study of Lutzomyia longipalpis LJL143

    International Nuclear Information System (INIS)

    Kelleher, Alan; Liu, Zhuyun; Seid, Christopher A.; Zhan, Bin; Asojo, Oluwatoyin A.

    2015-01-01

    LJL143, a salivary protein from L. longipalpis, was produced using P. pastoris and crystallized in space group P2 1 2 1 2 1 . Leishmaniasis is a neglected vector-borne disease with a global prevalence of over 12 million cases and 59 000 annual deaths. Transmission of the parasite requires salivary proteins, including LJL143 from the New World sandfly Lutzomyia longipalpis. LJL143 is a known marker of sandfly exposure in zoonotic hosts. LJL143 was crystallized from soluble protein expressed using Pichia pastoris. X-ray data were collected to 2.6 Å resolution from orthorhombic crystals belonging to space group P2 1 2 1 2 1 , with average unit-cell parameters a = 57.39, b = 70.24, c = 79.58 Å. The crystals are predicted to have a monomer in the asymmetric unit, with an estimated solvent content of 48.5%. LJL143 has negligible homology to any reported structures, so the phases could not be determined by molecular replacement. All attempts at S-SAD failed and future studies include experimental phase determination using heavy-atom derivatives

  20. Expression, purification, crystallization and crystallographic study of Lutzomyia longipalpis LJL143

    Energy Technology Data Exchange (ETDEWEB)

    Kelleher, Alan; Liu, Zhuyun; Seid, Christopher A.; Zhan, Bin; Asojo, Oluwatoyin A., E-mail: asojo@bcm.edu [Baylor College of Medicine, 1102 Bates Avenue, Suite 550, Mail Stop BCM320, Houston, TX 77030-3411 (United States)

    2015-06-27

    LJL143, a salivary protein from L. longipalpis, was produced using P. pastoris and crystallized in space group P2{sub 1}2{sub 1}2{sub 1}. Leishmaniasis is a neglected vector-borne disease with a global prevalence of over 12 million cases and 59 000 annual deaths. Transmission of the parasite requires salivary proteins, including LJL143 from the New World sandfly Lutzomyia longipalpis. LJL143 is a known marker of sandfly exposure in zoonotic hosts. LJL143 was crystallized from soluble protein expressed using Pichia pastoris. X-ray data were collected to 2.6 Å resolution from orthorhombic crystals belonging to space group P2{sub 1}2{sub 1}2{sub 1}, with average unit-cell parameters a = 57.39, b = 70.24, c = 79.58 Å. The crystals are predicted to have a monomer in the asymmetric unit, with an estimated solvent content of 48.5%. LJL143 has negligible homology to any reported structures, so the phases could not be determined by molecular replacement. All attempts at S-SAD failed and future studies include experimental phase determination using heavy-atom derivatives.

  1. Expression, purification, crystallization and crystallographic study of Lutzomyia longipalpis LJL143.

    Science.gov (United States)

    Kelleher, Alan; Liu, Zhuyun; Seid, Christopher A; Zhan, Bin; Asojo, Oluwatoyin A

    2015-07-01

    Leishmaniasis is a neglected vector-borne disease with a global prevalence of over 12 million cases and 59,000 annual deaths. Transmission of the parasite requires salivary proteins, including LJL143 from the New World sandfly Lutzomyia longipalpis. LJL143 is a known marker of sandfly exposure in zoonotic hosts. LJL143 was crystallized from soluble protein expressed using Pichia pastoris. X-ray data were collected to 2.6 Å resolution from orthorhombic crystals belonging to space group P2(1)2(1)2(1), with average unit-cell parameters a = 57.39, b = 70.24, c = 79.58 Å. The crystals are predicted to have a monomer in the asymmetric unit, with an estimated solvent content of 48.5%. LJL143 has negligible homology to any reported structures, so the phases could not be determined by molecular replacement. All attempts at S-SAD failed and future studies include experimental phase determination using heavy-atom derivatives.

  2. First-Row Transition Metal Doping in Calcium Phosphate Bioceramics: A Detailed Crystallographic Study

    Directory of Open Access Journals (Sweden)

    Guillaume Renaudin

    2017-01-01

    Full Text Available Doped calcium phosphate bioceramics are promising materials for bone repair surgery because of their chemical resemblance to the mineral constituent of bone. Among these materials, BCP samples composed of hydroxyapatite (Ca10(PO46(OH2 and β-TCP (Ca3(PO42 present a mineral analogy with the nano-multi-substituted hydroxyapatite bio-mineral part of bones. At the same time, doping can be used to tune the biological properties of these ceramics. This paper presents a general overview of the doping mechanisms of BCP samples using cations from the first-row transition metals (from manganese to zinc, with respect to the applied sintering temperature. The results enable the preparation of doped synthetic BCP that can be used to tailor biological properties, in particular by tuning the release amounts upon interaction with biological fluids. Intermediate sintering temperatures stabilize the doping elements in the more soluble β-TCP phase, which favors quick and easy release upon integration in the biological environment, whereas higher sintering temperatures locate the doping elements in the weakly soluble HAp phase, enabling a slow and continuous supply of the bio-inspired properties. An interstitial doping mechanism in the HAp hexagonal channel is observed for the six investigated cations (Mn2+, Fe3+, Co2+, Ni2+, Cu2+ and Zn2+ with specific characteristics involving a shift away from the center of the hexagonal channel (Fe3+, Co2+, cationic oxidation (Mn3+, Co3+, and also cationic reduction (Cu+. The complete crystallochemical study highlights a complex HAp doping mechanism, mainly realized by an interstitial process combined with calcium substitution for the larger cations of the series leading to potentially calcium deficient HAp.

  3. A crystallographic and spectroscopic study on the reactions of WCl6 with carbonyl compounds.

    Science.gov (United States)

    Dolci, Sara; Marchetti, Fabio; Pampaloni, Guido; Zacchini, Stefano

    2013-04-28

    WCl6, 1, reacted with two equivalents of HC(O)NR2 (R = Me, Et) in CH2Cl2 to afford the W(VI) oxo-derivatives WOCl4(OCHNR2) (R = Me, 2a; R = Et, 2b) as main products. The hexachlorotungstate(V) salts [{O=C–N(Me)CH2CH2CH2}2(μ-H)][WCl6], 3, and [PhNHC(Me)N(Ph)C(O)Me][WCl6], 4, were isolated in moderate yields from the 1:2 molar reactions of 1 with N-methyl-2-pyrrolidone (in CH2Cl2) and acetanilide (in CDCl3), respectively. The additions of two equivalents of ketones/aldehydes to 1/CH2Cl2 yielded the complexes WOCl4[OC(R)(R′)] (R = Me, R′ = Ph, 5a; R = R′ = Ph, 5b; R = R′ = Me, 5c; R = R′ = Et, 5d; R = H, R′ = 2-Me-C6H4, 5e) and equimolar amounts of C(R)(R′)Cl2. Analogously, WOCl3[κ(2)-{1,2-C6H4(O)(CHO)}], 5f, and 1,2-C6H4(OH)(CHCl2) were obtained from 1 and salicylaldehyde. The 1:1 reaction of 1 with acetone in CH2Cl2 resulted in the clean formation of WOCl4 and 2,2-dichloropropane. Compounds 5a,b,f were isolated as crystalline solids, whereas 5c,d,e could be detected by solution NMR only. The interaction of 1/CH2Cl2 with isatin, in a 1:1 molar ratio, revealed to be a new, convenient route for the synthesis of 3,3-dichloro-2,3-dihydro-1H-indol-2-one, 6. The 1:1 reactions of 1 with R′OCH(R)CO2Me (R = H, R′ = Me; R = Me, R′ = H) in a chlorinated solvent afforded the tungsten(V) adducts WCl4[κ(2)-OCH(R)CO2Me] (R = H, 7a; R = Me, 7b). 1/CH2Cl2 reacted sluggishly with equimolar quantities of trans-(CO2Et)CH=CH(CO2Et) and CH2(CO2Me)2 to give, respectively, the W(IV) derivatives WCl4[κ(2)-CH2(CO2Me)2], 8a, and [WCl4-κ(2)-{trans-(CO2Et)CH=CH (CO2Et)}]n, 8b, in about 70% yields. The molecular structures of 2a, 3, 4, 5a, 5f, 7a and 7b were ascertained by X-ray diffraction studies.

  4. Crystallographic Information Resources

    Science.gov (United States)

    Glasser, Leslie

    2016-01-01

    Crystallographic information provides the fundamental basis for understanding the properties and behavior of materials. This data, such as chemical composition, unit cell dimensions, space group, and atomic positions, derives from the primary literature--that is, from published experimental measurement or theoretical calculation. Although the…

  5. Cloning, expression, purification and initial crystallographic studies of UbiG: a methyltransferase involved in ubiquinone biosynthesis in Escherichia coli

    Energy Technology Data Exchange (ETDEWEB)

    Costa, M.A.F.; Magalhaes, R.D.; Nagem, R.A.P. [Universidade Federal de Minas Gerais (UFMG), Belo Horizonte, MG (Brazil); Ferreira-Junior, J.R.; Barros, M.H. [Universidade de Sao Paulo (USP), SP (Brazil)

    2012-07-01

    Full text: Ubiquinone is a molecule that functions as an electron carrier in the respiratory chain in living organisms. Some clinical phenotypes, including, encephalomyopathy, has been associated with ubiquinone deficiency, raising the interest in the biosynthetic pathway of this molecule. This pathway was proposed mainly from the results of the genetic analysis of mutants of E. coli. UbiG is a methyltransferase involved in ubiquinone biosynthesis in E. coli. In this work we have cloned, expressed, purified and made initial crystallographic assessments of UbiG for later determination of its three-dimensional structure. The gene encoding UbiG was amplified from E. coli genomic DNA by polymerase chain reaction. The 753 bases pairs amplicon was inserted into the expression plasmid pMCSG7 by ligation independent cloning system and transformed into BL21(DE3) E. coli strain. The expression of UbiG, verified by SDS polyacrylamide gel, showed a protein of approximately 29kDa after IPTG induction. The recombinant UbiG, in the soluble fraction of the cellular lysate, was purified by affinity chromatography and the molecular weight of recombinant UbiG of approximately 29 kDa was confirmed by mass spectrometry. After removal of His-tag by TEV protease, another affinity chromatography was performed and UbiG, without His-tag, was observed in flow-through fraction. In Size-Exclusion Chromatography (SEC), the recombinant UbiG showed a unique peak with correct molecular weight of a monomer. Analysis of CD indicated that recombinant UbiG has 31,80% of alpha helix at 20 deg C and DLS showed that 70.9% of the sample is still monomeric in solution even five days after purification. Initial crystallization studies were performed with Crystal Screen 1 and Crystal Screen 2 from Hampton Research. Needle-shaped microcrystals of UbiG were obtained using a precipitant solution consisting of 0,1M lithium sulfate, 0,1M Tris pH 7,5 and 30% w/v polyethylene glycol 4,000. (author)

  6. Frameworks with crystallographic symmetry.

    Science.gov (United States)

    Borcea, Ciprian S; Streinu, Ileana

    2014-02-13

    Periodic frameworks with crystallographic symmetry are investigated from the perspective of a general deformation theory of periodic bar-and-joint structures in Euclidean spaces of arbitrary dimension. It is shown that natural parametrizations provide affine section descriptions for families of frameworks with a specified graph and symmetry. A simple geometrical setting for displacive phase transitions is obtained. Upper bounds are derived for the number of realizations of minimally rigid periodic graphs.

  7. 40 CFR 152.93 - Citation of a previously submitted valid study.

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 23 2010-07-01 2010-07-01 false Citation of a previously submitted... Data Submitters' Rights § 152.93 Citation of a previously submitted valid study. An applicant may... the citation is necessary. (b) Study previously submitted by another person. If the applicant is not...

  8. Purification, crystallization and preliminary crystallographic studies of a Kunitz-type proteinase inhibitor from tamarind (Tamarindus indica) seeds.

    Science.gov (United States)

    Patil, Dipak N; Chaudhry, Anshul; Sharma, Ashwani K; Tomar, Shailly; Kumar, Pravindra

    2009-07-01

    A Kunitz-type proteinase inhibitor has been purified from tamarind (Tamarindus indica) seeds. SDS-PAGE analysis of a purified sample showed a homogeneous band corresponding to a molecular weight of 21 kDa. The protein was identified as a Kunitz-type proteinase inhibitor based on N-terminal amino-acid sequence analysis. It was crystallized by the vapour-diffusion method using PEG 6000. The crystals belonged to the orthorhombic space group C222(1), with unit-cell parameters a = 37.2, b = 77.1, c = 129.1 A. Diffraction data were collected to a resolution of 2.7 A. Preliminary crystallographic analysis indicated the presence of one proteinase inhibitor molecule in the asymmetric unit, with a solvent content of 44%.

  9. Macromolecular crystallographic estructure refinement

    Directory of Open Access Journals (Sweden)

    Afonine, Pavel V.

    2015-04-01

    Full Text Available Model refinement is a key step in crystallographic structure determination that ensures final atomic structure of macromolecule represents measured diffraction data as good as possible. Several decades have been put into developing methods and computational tools to streamline this step. In this manuscript we provide a brief overview of major milestones of crystallographic computing and methods development pertinent to structure refinement.El refinamiento es un paso clave en el proceso de determinación de una estructura cristalográfica al garantizar que la estructura atómica de la macromolécula final represente de la mejor manera posible los datos de difracción. Han hecho falta varias décadas para poder desarrollar nuevos métodos y herramientas computacionales dirigidas a dinamizar esta etapa. En este artículo ofrecemos un breve resumen de los principales hitos en la computación cristalográfica y de los nuevos métodos relevantes para el refinamiento de estructuras.

  10. Irradiation and lithium presence influence on the crystallographic nature of zirconia in the framework of PWR zircaloy 4 fuel cladding corrosion study

    International Nuclear Information System (INIS)

    Gibert, C.

    1999-01-01

    The-increasing deterioration of the initially protective zirconia layer is one of the hypotheses which can explain the impairment with time of PWR fuel cladding corrosion. This deterioration could be worsened by irradiation or lithium presence in the oxidizing medium. The aim of this thesis was to underline the influence of those two parameters on zirconia crystallographic nature. We first studied the impact of ionic irradiation on pure, powdery, monoclinic zirconia and oxidation formed zirconia, mainly with X-ray diffraction and Raman microscopy. The high or low energy particles used (Kr n+- , Ar n+ ) respectively favored electronic or atomic defaults production. The crystallographic analyses showed that these irradiation have a significant effect on zirconia by inducing nucleation or growth of tetragonal phase. The extent depends on sample nature and particles energy. In all cases, phase transformation is correlated with crystalline parameters, grain size and especially micro-stress changes. The results are consistent with those obtained with 1 to 5 cycles PWR claddings. Therefore, the corrosion acceleration observed in reactor can partly be explained by the stress fields appearance under irradiation, which is particularly detrimental to zirconia layer cohesion. Last, we have underlined that the presence of considerable amounts of lithium in the oxidizing medium ((> 700 ppm) induces the disappearance of the tetragonal zirconia located at the metal/oxide interface and the appearance of a porosity of the dense under layer, which looses its protectiveness. (author)

  11. Summary of Previous Chamber or Controlled Anthrax Studies and Recommendations for Possible Additional Studies

    Energy Technology Data Exchange (ETDEWEB)

    Piepel, Gregory F.; Amidan, Brett G.; Morrow, Jayne B.

    2010-12-29

    This report and an associated Excel file(a) summarizes the investigations and results of previous chamber and controlled studies(b) to characterize the performance of methods for collecting, storing and/or transporting, extracting, and analyzing samples from surfaces contaminated by Bacillus anthracis (BA) or related simulants. This report and the Excel are the joint work of the Pacific Northwest National Laboratory (PNNL) and the National Institute of Standards and Technology (NIST) for the Department of Homeland Security, Science and Technology Directorate. The report was originally released as PNNL-SA-69338, Rev. 0 in November 2009 with limited distribution, but was subsequently cleared for release with unlimited distribution in this Rev. 1. Only minor changes were made to Rev. 0 to yield Rev. 1. A more substantial update (including summarizing data from other studies and more condensed summary tables of data) is underway

  12. [Intra-scrotal lithiasis. Crystallographic analysis].

    Science.gov (United States)

    Sánchez Merino, José María; Lancina Martín, Alberto; Grases Freixedas, Félix; Parra Muntaner, Luis; Gómez Cisneros, Sergio Carlos; García Alonso, Jesús

    2002-06-01

    To present two cases of intrascrotal lithiasis associated with hydrocele and the results of the crystallographic study. Three intrascrotal calculi in two patients aged 72 and 75 years that underwent surgery for hydrocele were analyzed. Two 2-mm. calculi were incidentally discovered during surgery for a right hydrocele in one patient. An ultrasound scan of the other patient showed a left hydrocele with a free-floating, round, hyperechoic, 6-mm. calculus, with posterior acoustic shadow. None of the patients had a previous history of trauma. The 3 calculi were white and smooth, but turned yellow and rough after removal. Scanning electron microscopy and x-ray dispersion studies were performed. All 3 calculi had a center comprised of hydroxyapatite and white organic matter, and an exterior of yellow organic matter. The mineral portion of the center of the 6-mm. calculus and one of the 2-mm. calculi was composed of 33% phosphorus and 67% calcium, and the other 2-mm. calculus contained 32% phosphorus and 68% calcium by x-ray dispersion analysis. Intrascrotal lithiasis is rare. In the two cases described herein, we observed abundant organic matter, particularly on the stone surface, and hydroxyapatite, particularly in the center. Among the possible etiologic causes, the deposit of organic matter in the presence of high oversaturation of calcium phosphates and absence of crystallization inhibitors, can initiate calcification and the subsequent collection of organic matter makes the process irreversible.

  13. Identification of multidrug resistance in previously treated tuberculosis patients: a mixed methods study in Cambodia

    Science.gov (United States)

    Royce, S; Khann, S; Yadav, RP; Mao, ET; Cattamanchi, A; Sam, S; Handley, MA

    2014-01-01

    SUMMARY Setting Previously treated tuberculosis (TB) patients are a priority for drug susceptibility testing (DST) to identify cases with multidrug resistance (MDR). In Cambodia, a recent study found that only one-third of smear-positive previously treated patients had DST results. Objective To quantify the gaps in detecting MDR in previously treated TB patients in Cambodia, and describe health workers’ perspectives on barriers, facilitators and potential interventions. Design We analyzed case notifications in Cambodia (2004–2012) and conducted semi-structured interviews with key stakeholders Results The proportion of previously treated notifications varied significantly across provinces 2010–12, in the context of longer term trends of decreasing relapse and increasing “other” retreatment notifications. Correct classification of patients’ TB treatment history and ensuring specimens from previously-treated patients are collected and reach the laboratory could nearly double the number of detected MDR-TB cases. Identified barriers include patients’ reluctance to disclose and staff difficulty eliciting treatment history, partly due to availability of streptomycin only in hospitals. Facilitators include trained health workers, collection of sputum for DST even if previously treated patients are not taking streptomycin, streamlining sputum transportation and promptly reporting results. Conclusion Improved monitoring, supportive supervision, and correctly classifying previously treated patients are essential for improving detection of MDR-TB. PMID:25299861

  14. Matched cohort study of external cephalic version in women with previous cesarean delivery.

    Science.gov (United States)

    Keepanasseril, Anish; Anand, Keerthana; Soundara Raghavan, Subrahmanian

    2017-07-01

    To evaluate the efficacy and safety of external cephalic version (ECV) among women with previous cesarean delivery. A retrospective study was conducted using data for women with previous cesarean delivery and breech presentation who underwent ECV at or after 36 weeks of pregnancy during 2011-2016. For every case, two multiparous women without previous cesarean delivery who underwent ECV and were matched for age and pregnancy duration were included. Characteristics and outcomes were compared between groups. ECV was successful for 32 (84.2%) of 38 women with previous cesarean delivery and 62 (81.6%) in the control group (P=0.728). Multivariate regression analysis confirmed that previous cesarean was not associated with ECV success (odds ratio 1.89, 95% confidence interval 0.19-18.47; P=0.244). Successful vaginal delivery after successful ECV was reported for 19 (59.4%) women in the previous cesarean delivery group and 52 (83.9%) in the control group (Pcesarean delivery. To avoid a repeat cesarean delivery, ECV can be offered to women with breech presentation and previous cesarean delivery who are otherwise eligible for a trial of labor. © 2017 International Federation of Gynecology and Obstetrics.

  15. Developing Reading Comprehension through Metacognitive Strategies: A Review of Previous Studies

    Science.gov (United States)

    Channa, Mansoor Ahmed; Nordin, Zaimuariffudin Shukri; Siming, Insaf Ali; Chandio, Ali Asgher; Koondher, Mansoor Ali

    2015-01-01

    This paper has reviewed the previous studies on metacognitive strategies based on planning, monitoring, and evaluating in order to develop reading comprehension. The main purpose of this review in metacognition, and reading domain is to help readers to enhance their capabilities and power reading through these strategies. The researchers reviewed…

  16. Study of some physical aspects previous to design of an exponential experiment

    International Nuclear Information System (INIS)

    Caro, R.; Francisco, J. L. de

    1961-01-01

    This report presents the theoretical study of some physical aspects previous to the design of an exponential facility. The are: Fast and slow flux distribution in the multiplicative medium and in the thermal column, slowing down in the thermal column, geometrical distribution and minimum needed intensity of sources access channels and perturbations produced by possible variations in its position and intensity. (Author) 4 refs

  17. Crystallographic topology and its applications

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, C.K.; Burnett, M.N. [Oak Ridge National Lab., TN (United States); Dunbar, W.D. [Simon`s Rock Coll., Great Barrington, MA (United States). Div. of Natural Sciences and Mathematics

    1996-10-01

    Geometric topology and structural crystallography concepts are combined to define a new area we call Structural Crystallographic Topology, which may be of interest to both crystallographers and mathematicians. In this paper, we represent crystallographic symmetry groups by orbifolds and crystal structures by Morse - functions. The Morse function uses mildly overlapping Gaussian thermal-motion probability density functions centered on atomic sites to form a critical net with peak, pass, pale, and pit critical points joined into a graph by density gradient-flow separatrices. Critical net crystal structure drawings can be made with the ORTEP-III graphics pro- An orbifold consists of an underlying topological space with an embedded singular set that represents the Wyckoff sites of the crystallographic group. An orbifold for a point group, plane group, or space group is derived by gluing together equivalent edges or faces of a crystallographic asymmetric unit. The critical-net-on-orbifold model incorporates the classical invariant lattice complexes of crystallography and allows concise quotient-space topological illustrations to be drawn without the repetition that is characteristic of normal crystal structure drawings.

  18. Study of functional-performance deficits in athletes with previous ankle sprains

    Directory of Open Access Journals (Sweden)

    hamid Babaee

    2008-04-01

    Full Text Available Abstract Background: Despite the importance of functional-performance deficits in athletes with history of ankle sprain few, studies have been carried out in this area. The aim of this research was to study relationship between previous ankle sprains and functional-performance deficits in athletes. Materials and methods: The subjects were 40 professional athletes selected through random sampling among volunteer participants in soccer, basketball, volleyball and handball teams of Lorestan province. The subjects were divided into 2 groups: Injured group (athletes with previous ankle sprains and healthy group (athletes without previous ankle sprains. In this descriptive study we used Functional-performance tests (figure 8 hop test and side hop test to determine ankle deficits and limitations. They participated in figure 8 hop test including hopping in 8 shape course with the length of 5 meters and side hop test including 10 side hop repetitions in course with the length of 30 centimeters. Time were recorded via stopwatch. Results: After data gathering and assessing information distributions, Pearson correlation was used to assess relationships, and independent T test to assess differences between variables. Finally the results showed that there is a significant relationship between previous ankle sprains and functional-performance deficits in the athletes. Conclusion: The athletes who had previous ankle sprains indicated functional-performance deficits more than healthy athletes in completion of mentioned functional-performance tests. The functional-performance tests (figure 8 hop test and side hop test are sensitive and suitable to assess and detect functional-performance deficits in athletes. Therefore we can use the figure 8 hop and side hop tests for goals such as prevention, assessment and rehabilitation of ankle sprains without spending too much money and time.

  19. Previous treatment influences fingolimod efficacy in relapsing-remitting multiple sclerosis: results from an observational study.

    Science.gov (United States)

    Baldi, Eleonora; Guareschi, Angelica; Vitetta, Francesca; Senesi, Caterina; Curti, Erica; Montepietra, Sara; Simone, Anna Maria; Immovilli, Paolo; Caniatti, Luisa; Tola, Maria Rosaria; Pesci, Ilaria; Montanari, Enrico; Sola, Patrizia; Granella, Franco; Motti, Luisa; Ferraro, Diana

    2014-09-01

    Fingolimod (FTY) is licensed as a disease-modifying treatment in highly active relapsing-remitting multiple sclerosis. The aim of the study was to evaluate the efficacy and safety of FTY in a real-life setting and to explore the possible role of clinical and MRI parameters, including previous treatment type, in predicting its efficacy. Clinical and MRI data was collected on 127 patients assigned to treatment with FTY in six multiple sclerosis centers in Emilia-Romagna, Italy, between August 2011 and June 2013. During a mean follow-up period of 10 months (range 1-22), we observed a total of 47 relapses in 39 patients (30.7%); new T2 lesions or gadolinium-enhancing (Gd+) lesions were present at follow-up MRI in 32/71 patients (45%). Expanded disability status scale (EDSS) at the end of the follow-up period was not different when compared to the baseline EDSS. Serious adverse events occurred in three patients (2.4%). A higher proportion of patients previously treated with natalizumab showed clinical (41%) or MRI activity (54%). Previous treatment with natalizumab increased the risk of a relapse within 30 days (versus immunomodulatory drugs; OR: 4.3; p = 0.011) and at survival analysis (versus remaining patients; HR: 1.9; p = 0.046). Study limitations include a small population sample, a short observation period with variable timing of follow-up MRI and different baseline characteristics of patients previously treated with natalizumab compared to those treated with immunomodulatory drugs. This study confirms the efficacy of FTY in reducing relapse rate in patients previously treated with immunomodulatory drugs, while it seems to be less effective in patients discontinuing natalizumab. Due to the short duration of follow-up it is not possible to evaluate disability progression; however, no difference was observed between the groups.

  20. Crystallographic studies on complexes of potassium iodide and copper perchlorate with N, Nʹ-dicyclohexylurea tethered to a benzo-12-crown-4

    Science.gov (United States)

    Tripathi, Garima; Ramanathan, Gurunath

    2018-03-01

    The N, N‧-dicyclohexylurea-capped benzo-12-crown-4 (compound 1) has been synthesized. The coordination behaviour of this compound (1) has been studied by crystallizing it with KI (2) and Cu(ClO4)2 (3) salts. The crystallographic studies were performed with all three compounds. The presence of metal ions significantly affects the crystal packing of the compound 1. The crystal lattice of compound 1 was stabilized by Csbnd H⋯π and Cdbnd O⋯Hsbnd N hydrogen bonding. The presence of KI in compound 2 results in a dimer structure in which iodide anion behaves as a bridging ligand. The K+ forms a perching structure with the crown ring. In the compound 3, Cu2+ ion and ligand molecule (1) crystallized independently. They were connected through hydrogen bonding. Interestingly, Cu2+ adopts two different geometries with the coordination number 5 and 6. The centre Cu2+ (Cu1) adopted an octahedral geometry whereas the terminal Cu2+ (Cu2) acquired square pyramidal geometry. The coordination sphere of Cu2+ contains ClO4- anion and water molecules. Cu2+ ion forms a chain structure through ClO4- anion and water molecules involve in hydrogen bonding with the ligand molecule.

  1. Study of the crystallographic phase change on copper (I) selenide thin films prepared through chemical bath deposition by varying the pH of the solution

    Energy Technology Data Exchange (ETDEWEB)

    Sandoval-Paz, M.G., E-mail: myrnasandoval@udec.cl [Departament of Physics, Faculty of Physical Sciences and Mathematics, University of Concepcion, Box 160-C, Concepción (Chile); Rodríguez, C.A. [Department of Materials Engineering, Faculty of Engineering, University of Concepción, Edmundo Larenas 270, Concepción 4070409 (Chile); Porcile-Saavedra, P.F. [Departament of Physics, Faculty of Physical Sciences and Mathematics, University of Concepcion, Box 160-C, Concepción (Chile); Trejo-Cruz, C. [Department of Physics, Faculty of Science, University of Biobío, Avenue Collao 1202, Box 5C, Concepción 4051381 (Chile)

    2016-07-15

    Copper (I) selenide thin films with orthorhombic and cubic structure were deposited on glass substrates by using the chemical bath deposition technique. The effects of the solution pH on the films growth and subsequently the structural, optical and electrical properties of the films were studied. Films with orthorhombic structure were obtained from baths wherein both metal complex and hydroxide coexist; while films with cubic structure were obtained from baths where the metal hydroxide there is no present. The structural modifications are accompanied by changes in bandgap energy, morphology and electrical resistivity of the films. - Graphical abstract: “Study of the crystallographic phase change on copper (I) selenide thin films prepared through chemical bath deposition by varying the pH of the solution” by M. G. Sandoval-Paz, C. A. Rodríguez, P. F. Porcile-Saavedra, C. Trejo-Cruz. Display Omitted - Highlights: • Copper (I) selenide thin films were obtained by chemical bath deposition. • Orthorhombic to cubic phase change was induced by varying the reaction solution pH. • Orthorhombic phase is obtained mainly from a hydroxides cluster mechanism. • Cubic phase is obtained mainly from an ion by ion mechanism. • Structural, optical and electrical properties are presented as a function of pH.

  2. Crystallographic and thermodynamic study of La0.55Y0.45Ni5-H2, a candidate system for hydrogen buffer tanks

    International Nuclear Information System (INIS)

    Challet, S.; Latroche, M.; Percheron-Guegan, A.; Heurtaux, F.

    2005-01-01

    Electrical vehicles (EV) powered by a fuel cell will need a buffer tank to supply hydrogen especially for cold start and/or to overcome the delayed response time in the hydrogen supply system (reformer, dehydrogenation, etc.). To allow hydrogen supply at low temperature, the crystallographic and thermodynamic properties of the system La 0.55 Y 0.45 Ni 5 -H 2 have been investigated. The pressure-composition-isotherm (PCI) curves have been carried out between 253 and 318-bar K. The compound La 0.55 Y 0.45 Ni 5 can deliver 5.4-bar H/f.u. (1.3-bar wt.%) under 0.35-bar MPa at 253-bar K. At room temperature, between 0.6 and 3.3-bar H/f.u., a well-defined plateau is observed in the PCI curve. However, for capacity values larger than 3.3-bar H/f.u., a step is observed followed by a sloppy domain. Investigation by neutron diffraction at various states of charge has allowed determination of the La 0.55 Y 0.45 Ni 5 -D 2 phase diagram. The existence of an intermediate γ phase has been established. The crystal structures of the α,γ and β phases have been determined. The occurrence of the γ phase could significantly increase the cycle life of the hydride by decreasing the constraints which are generated during absorption/desorption cycling as previously observed in other LaNi 5 -type systems

  3. Previous infection and the risk of ischaemic stroke in Italy: the IN2 study.

    Science.gov (United States)

    Consoli, D; Vidale, S; Aguglia, U; Bassi, P; Cavallini, A; Galati, F; Guidetti, D; Marcello, N; Micieli, G; Pracucci, G; Rasura, M; Siniscalchi, A; Sterzi, R; Toni, D; Inzitari, D

    2015-03-01

    There is an increasing interest in new risk factors for ischaemic stroke. Acute and chronic infections could contribute to different aetiological mechanisms of atherosclerosis that lead to cerebrovascular disease. The aim of this study was to investigate the hypothesis that previous infections and Chlamydia pneumoniae in particular increase the risk of ischaemic stroke in the population. This was a prospective case-control study involving 11 Italian stroke units. Controls were age- and sex-matched with cases, represented by patients admitted to hospital for acute ischaemic stroke. For each participant classical vascular risk factors and previous inflammatory and infectious events up to 1 month before were registered. Blood samples were collected to analyse inflammatory markers and titres of antibodies against C. pneumoniae. A total of 1002 participants were included (mean age 69 years) with 749 ischaemic stroke patients. Infections occurred within 1 month previously in 12% of the entire sample with a higher prevalence in the case group (14.4% vs. 3.9%). At multivariate analysis of the seropositivity of IgA antibodies against C. pneumoniae increased the risk of stroke significantly (relative risk 2.121; 95% confidence interval 1.255-3.584) and an early previous infection (up to 7 days before the event) contributed to a rise in probability of acute cerebral ischaemia (relative risk 3.692; 95% confidence interval 1.134-6.875). Early previous infections and persistent chronic infection of C. pneumoniae could contribute to increase the risk of ischaemic stroke significantly, in the elderly especially. © 2014 EAN.

  4. The Crystallographic Information File (CIF

    Directory of Open Access Journals (Sweden)

    I D Brown

    2006-11-01

    Full Text Available The Crystallographic Information File (CIF, owned by the International Union of Crystallography, is a file structure based on tag-value ASCII pairs with tags defined in machine-readable dictionaries. The crystallographic community publishes and archives large quantities of numeric information generated by crystal structure determinations, and CIF's acceptance was assured by its adoption as the submission format for Acta Crystallographica and by the obvious needs of the community. CIF's strength lies in its dictionaries, which define most of the concepts of crystallography; its weakness is the difficulty of writing software that exploits its full potential.

  5. Crystallization and preliminary crystallographic studies of the W2 domain of Drosophila melanogaster eukaryotic translation initiation factor 5C domain-containing protein

    International Nuclear Information System (INIS)

    Zhao, Hui; Wang, Hong; Liu, Huihui; Teng, Maikun; Li, Xu

    2012-01-01

    The crystallization and preliminary crystallographic studies of the carboxy-terminal domain of D. melanogaster eukaryotic translation initiation factor 5C domain-containing protein are reported. The Drosophila melanogaster eukaryotic translation initiation factor 5C domain-containing protein (ECP) is composed of two independently folded domains which belong to the basic leucine-zipper and W2 domain-containing protein (BZW) family. Based on the sequence similarity between the C-terminal W2 domain of ECP and some eukaryotic translation initiation factors (such as eIF2B∊, eIF4γ, eIF5 etc.), ECP has been speculated to participate in the translation initiation process. Structural information on the C-terminal W2 domain of ECP would be helpful in understanding the specific cellular function of this protein. Here, the W2 domain of ECP was expressed and crystallized. Crystals grown by the hanging-drop vapour-diffusion method diffracted to 2.70 Å resolution and belonged to space group I4, with unit-cell parameters a = b = 81.05, c = 57.44 Å. The Matthews coefficient suggested that there was one molecule per asymmetric unit in the crystal

  6. Reactivity of 12-tungstophosphoric acid and its inhibitor potency toward Na+/K+-ATPase: A combined 31P NMR study, ab initio calculations and crystallographic analysis.

    Science.gov (United States)

    Bošnjaković-Pavlović, Nada; Bajuk-Bogdanović, Danica; Zakrzewska, Joanna; Yan, Zeyin; Holclajtner-Antunović, Ivanka; Gillet, Jean-Michel; Spasojević-de Biré, Anne

    2017-11-01

    Influence of 12-tungstophosphoric acid (WPA) on conversion of adenosine triphosphate (ATP) to adenosine diphosphate (ADP) in the presence of Na + /K + -ATPase was monitored by 31 P NMR spectroscopy. It was shown that WPA exhibits inhibitory effect on Na + /K + -ATPase activity. In order to study WPA reactivity and intermolecular interactions between WPA oxygen atoms and different proton donor types (D=O, N, C), we have considered data for WPA based compounds from the Cambridge Structural Database (CSD), the Crystallographic Open Database (COD) and the Inorganic Crystal Structure Database (ICSD). Binding properties of Keggin's anion in biological systems are illustrated using Protein Data Bank (PDB). This work constitutes the first determination of theoretical Bader charges on polyoxotungstate compound via the Atom In Molecule theory. An analysis of electrostatic potential maps at the molecular surface and charge of WPA, resulting from DFT calculations, suggests that the preferred protonation site corresponds to WPA bridging oxygen. These results enlightened WPA chemical reactivity and its potential biological applications such as the inhibition of the ATPase activity. Copyright © 2017 Elsevier Inc. All rights reserved.

  7. Crystallographic theory of the martensitic transformation

    Directory of Open Access Journals (Sweden)

    Edwar A. Torres-López

    2014-08-01

    Full Text Available The martensitic transformation is one of the most researched topics in the materials science during the 20th century. The second half of this century was mainly remembered by the development of several theories related with the kinetics of phase transformation, the mechanisms involved in the nucleation phenomenon, and the way as the crystallographic change is produced. In this paper are described the fundamental concepts that are defined in the crystallographic framework of the martensitic transformation. The study is focused on the application of the most outstanding crystallographic models: the Bain; the Wechsler, Lieberman & Read; and the Bowles & Mackenzie. The topic is presented based upon the particular features of the martensitic transformation, such as its non-diffusional character, type of interface between parent (austenite and product (martensite phases, the formation of substructural defects, and the shape change; all of these features are mathematically described by equations aimed to predict how the transformation will take place rather than to explain the actual movement of the atoms within the structure. This mathematical development is known as the Phenomenological Theory of Martensite Crystallography (PTMC.

  8. [Crystallographic evaluation of structural changes in water].

    Science.gov (United States)

    Farashchuk, N F; Rakhmanin, Yu A; Savostikova, O N; Telenkova, O G

    2014-01-01

    The study of the structural state of tap water that has been stored for two days in the packaging materials of various type and in different conditions, was performed with the use of crystallographic method for the investigation of liquids based on a special approach for dehydration of the drop, which is a fixed thin "slice" of the examines liquid. Most organized crystallographic pattern was shown to observe in a drop of water after treatment Bioptron lamp (content of liquid-crystal associates (LCA)--6.90 ± 0.23), and stored in a silver vessel (content LCA--6.28 ± 0.17), and the least organized, almost amorphous precipitate is formed in a drop of water stored in plastic containers (content LCA--2.92 ± 0.15%). Basing on the obtained results, it can be concluded that the crystallographic method can be used for the identification of qualitative changes occurring in liquid water under the influence of various physical factors, for the identification of the rationality of the use of hereafter sophisticated quantitative techniques.

  9. New conformations of linear polyubiquitin chains from crystallographic and solution-scattering studies expand the conformational space of polyubiquitin.

    Science.gov (United States)

    Thach, Trung Thanh; Shin, Donghyuk; Han, Seungsu; Lee, Sangho

    2016-04-01

    The conformational flexibility of linkage-specific polyubiquitin chains enables ubiquitylated proteins and their receptors to be involved in a variety of cellular processes. Linear or Met1-linked polyubiquitin chains, associated with nondegradational cellular signalling pathways, have been known to adopt multiple conformations from compact to extended conformations. However, the extent of such conformational flexibility remains open. Here, the crystal structure of linear Ub2 was determined in a more compact conformation than that of the previously known structure (PDB entry 3axc). The two structures differ significantly from each other, as shown by an r.m.s.d. between C(α) atoms of 3.1 Å. The compactness of the linear Ub2 structure in comparison with PDB entry 3axc is supported by smaller values of the radius of gyration (Rg; 18 versus 18.9 Å) and the maximum interatomic distance (Dmax; 55.5 versus 57.8 Å). Extra intramolecular hydrogen bonds formed among polar residues between the distal and proximal ubiquitin moieties seem to contribute to stabilization of the compact conformation of linear Ub2. An ensemble of three semi-extended and extended conformations of linear Ub2 was also observed by small-angle X-ray scattering (SAXS) analysis in solution. In addition, the conformational heterogeneity in linear polyubiquitin chains is clearly manifested by SAXS analyses of linear Ub3 and Ub4: at least three distinct solution conformations are observed in each chain, with the linear Ub3 conformations being compact. The results expand the extent of conformational space of linear polyubiquitin chains and suggest that changes in the conformational ensemble may be pivotal in mediating multiple signalling pathways.

  10. HIV-related neuropsychological impairment in patients with previous substance use: A preliminary study

    OpenAIRE

    García-Torres, Amalia; Vergara-Moragues, Esperanza (UNIR); Piñón-Blanco, Adolfo; Pérez-García, Miguel

    2015-01-01

    Human immunodeficiency virus (HIV) can result in cognitive disorders that significantly interfere with the daily activities of HIV patients. These disorders may be worse when there is a history of psychoactive substance use. Our objective is to assess the neuropsychological profile in a group of HIV patients with previous drug use compared to a group of HIV-negative patients with a history of drug use. The study included a total of 28 Spanish adult subjects, of which 14 were HIV-infected and ...

  11. Data from studies of previous radioactive waste disposal in Massachusetts Bay

    International Nuclear Information System (INIS)

    Curtis, W.R.; Mardis, H.M.

    1984-12-01

    This report presents the results of studies conducted in Massachusetts Bay during 1981 and 1982. Included are data from: (1) a side scan sonar survey of disposal areas in the Bay that was carried out by the National Oceanic and Atmospheric Administration (NOAA) for EPA; (2) Collections of sediment and biota by NOAA for radiochemical analysis by EPA; (3) collections of marketplace seafood samples by the Food and Drug Administration (FDA) for radioanalysis by both FDA and EPA; and (4) a radiological monitoring survey of LLW disposal areas by EPA to determine whether there should be any concern for public health resulting from previous LLW disposals in the Bay

  12. Cystic echinococcosis in Jordan: A review of causative species, previous studies, serological and radiological diagnosis.

    Science.gov (United States)

    Hijjawi, Nawal S; Al-Radaideh, Ali M; Rababah, Eman M; Al-Qaoud, Khaled M; Bani-Hani, Kamal E

    2018-03-01

    Cystic echinococcosis (CE)/hydatidosis is a zoonotic disease which occur in human and herbivore animals as a result of infection with the larval stage of the taeniid cestode Echinococcus granulosus sensu lato (s. l.). In human, CE is a serious public health concern in many parts of the world including Jordan. The present review will cover CE causative agent: E. granulosus species/genotypes; life cycle of E. granulosus parasite, all published previous studies on CE in Jordan (humans, intermediate hosts, definitive host) as well as its diagnostic methods in human. Copyright © 2017 Elsevier B.V. All rights reserved.

  13. Synthesis, spectroscopic characterization, crystallographic studies and antibacterial assays of new copper(II) complexes with sulfathiazole and nimesulide

    Science.gov (United States)

    Nunes, Julia Helena Bormio; de Paiva, Raphael Enoque Ferraz; Cuin, Alexandre; da Costa Ferreira, Ana Maria; Lustri, Wilton Rogério; Corbi, Pedro Paulo

    2016-05-01

    New ternary copper(II) complexes of sulfathiazole (SFT, C9H8N3O2S2) or nimesulide (NMS, C13H11N2O5S) and 2,2‧-bipyridine (bipy) were synthesized, and characterized by chemical and spectroscopic techniques. Elemental analyses indicated a 2:1:1 sulfonamide/copper/bipy composition for both complexes. Mass spectrometric measurements permitted identifying the molecular ions [Cu(SFT)2(bipy)+H]+ and [Cu(NMS)2(bipy)+H]+ at m/z 728 and 835, respectively, confirming the proposed compositions. Crystal structure of the [Cu(SFT)2(bipy)] complex was solved by powder X-ray diffraction analysis (PXRD), attesting that the Cu(II) ion is hexacoordinated in a distorted octahedral geometry. Each SFT molecule coordinates to the metal ion by the nitrogen atoms of the SO2-N group and of the heterocyclic ring. The coordination sphere is completed by a bipyridine. Electronic paramagnetic resonance (EPR) studies were carried out for the [Cu(NMS)2(bipy)] complex, indicating a tetragonal environment around the metal ion. It was suggested that NMS coordinates to Cu(II) by the nitrogen and oxygen atoms of the SO2-N group, which was confirmed by infrared spectroscopic studies. Biological studies showed the antibacterial activity of both Cu-SFT and Cu-NMS complexes, with the minimum inhibitory concentration (MIC) values ranging from 0.10 to 0.84 mmol L-1 against Gram-negative bacteria for [Cu(SFT)2(bipy)], and from 1.50 to 3.00 mmol L-1 against Gram-positive and -negative bacteria for [Cu(NMS)2(bipy)].

  14. Crystallographic study of the intermediate compounds SbZn, Sb3Zn4 and Sb2Zn3

    International Nuclear Information System (INIS)

    Adjadj, Fouzia; Belbacha, El-djemai; Bouharkat, Malek; Kerboub, Abdellah

    2006-01-01

    The processes of development of semiconductor ceramics made up of bismuth, antimony and zinc often require during their preparation to know the nature of the involved phases. For that, it is always essential to refer to the diagrams of balance between phases of the binary systems or ternary. We presented in this work the study by X-rays diffraction relating to the intermediate compounds SbZn, Sb 3 Zn 4 and Sb 2 Zn 3 . The analysis by X-rays is often useful to give supplement the results of the other experimental methods

  15. Does the previous diagnosis of arterial hypertension affect one's daily life? Pro-Saude Study.

    Science.gov (United States)

    Goffredo Filho, Gilberto Senechal de; Lopes, Claudia de Souza; Faerstein, Eduardo

    2013-12-01

    In addition to damaging several target organs, arterial hypertension may negatively impact patients' activities of daily living. Biological and behavioral mechanisms underlying such limitations have yet to be clarified. The objectives of this study were to investigate whether having been previously told of a hypertension diagnosis is associated with the frequency and duration of temporary limitations in activities of daily living, and whether these relationships differ by gender, age, or socioeconomic position. We analyzed sectional data from 2,666 participants (56% women; 55% with high school or lower schooling) at the baseline phase (1999 - 2001) of a longitudinal investigation of university employees in Rio de Janeiro, Brazil (Pró-Saúde Study), asking participants whether they had ever been diagnosed with hypertension by a health professional, if they had been unable to perform any activities of daily living due to a health problem in the previous 2 weeks, and for how many days that had occurred. Multinomial logistic regression models were fitted for the overall study population and for age, gender, educational level, and per capita household income strata. Associations between hypertension diagnosis and temporary limitations were not observed in the overall study population and in gender, education and income strata. However, there were higher odds of temporary limitations among participants aged 55 years old or more with hypertension diagnosis (adjusted OR = 9.5; 95%CI 1.5 - 58.6), regardless of blood pressure levels and use of antihypertensive medication. Elderly people may keep an attitude of higher vigilance regarding conditions or events potentially worsening their health status.

  16. Crystallographic studies with xenon and nitrous oxide provide evidence for protein-dependent processes in the mechanisms of general anesthesia.

    Science.gov (United States)

    Abraini, Jacques H; Marassio, Guillaume; David, Helene N; Vallone, Beatrice; Prangé, Thierry; Colloc'h, Nathalie

    2014-11-01

    The mechanisms by which general anesthetics, including xenon and nitrous oxide, act are only beginning to be discovered. However, structural approaches revealed weak but specific protein-gas interactions. To improve knowledge, we performed x-ray crystallography studies under xenon and nitrous oxide pressure in a series of 10 binding sites within four proteins. Whatever the pressure, we show (1) hydrophobicity of the gas binding sites has a screening effect on xenon and nitrous oxide binding, with a threshold value of 83% beyond which and below which xenon and nitrous oxide, respectively, binds to their sites preferentially compared to each other; (2) xenon and nitrous oxide occupancies are significantly correlated respectively to the product and the ratio of hydrophobicity by volume, indicating that hydrophobicity and volume are binding parameters that complement and oppose each other's effects; and (3) the ratio of occupancy of xenon to nitrous oxide is significantly correlated to hydrophobicity of their binding sites. These data demonstrate that xenon and nitrous oxide obey different binding mechanisms, a finding that argues against all unitary hypotheses of narcosis and anesthesia, and indicate that the Meyer-Overton rule of a high correlation between anesthetic potency and solubility in lipids of general anesthetics is often overinterpreted. This study provides evidence that the mechanisms of gas binding to proteins and therefore of general anesthesia should be considered as the result of a fully reversible interaction between a drug ligand and a receptor as this occurs in classical pharmacology.

  17. Comparison of the Binding of Reversible Inhibitors to Human Butyrylcholinesterase and Acetylcholinesterase: A Crystallographic, Kinetic and Calorimetric Study

    Directory of Open Access Journals (Sweden)

    Terrone L. Rosenberry

    2017-11-01

    Full Text Available Acetylcholinesterase (AChE and butyrylcholinesterase (BChE hydrolyze the neurotransmitter acetylcholine and, thereby, function as coregulators of cholinergic neurotransmission. Although closely related, these enzymes display very different substrate specificities that only partially overlap. This disparity is largely due to differences in the number of aromatic residues lining the active site gorge, which leads to large differences in the shape of the gorge and potentially to distinct interactions with an individual ligand. Considerable structural information is available for the binding of a wide diversity of ligands to AChE. In contrast, structural data on the binding of reversible ligands to BChE are lacking. In a recent effort, an inhibitor competition approach was used to probe the overlap of ligand binding sites in BChE. Here, we extend this study by solving the crystal structures of human BChE in complex with five reversible ligands, namely, decamethonium, thioflavin T, propidium, huprine, and ethopropazine. We compare these structures to equivalent AChE complexes when available in the protein data bank and supplement this comparison with kinetic data and observations from isothermal titration calorimetry. This new information now allows us to define the binding mode of various ligand families and will be of importance in designing specific reversible ligands of BChE that behave as inhibitors or reactivators.

  18. Purification, characterization and preliminary X-ray crystallographic studies of monodehydroascorbate reductase from Oryza sativa L. japonica.

    Science.gov (United States)

    Do, Hackwon; Kim, Il-Sup; Kim, Young-Saeng; Shin, Sun-Young; Kim, Jin-Ju; Mok, Ji-Eun; Park, Seong-Im; Wi, Ah Ram; Park, Hyun; Lee, Jun Hyuck; Yoon, Ho-Sung; Kim, Han-Woo

    2014-09-01

    Monodehydroascorbate reductase (MDHAR; EC 1.6.5.4) is a key enzyme in the reactive oxygen species (ROS) detoxification system of plants. The participation of MDHAR in ascorbate (AsA) recycling in the ascorbate-glutathione cycle is important in the acquired tolerance of crop plants to abiotic environmental stresses. Thus, MDHAR represents a strategic target protein for the improvement of crop yields. Although physiological studies have intensively characterized MDHAR, a structure-based functional analysis is not available. Here, a cytosolic MDHAR (OsMDHAR) derived from Oryza sativa L. japonica was expressed using Escherichia coli strain NiCo21 (DE3) and purified. The purified OsMDHAR showed specific enzyme activity (approximately 380 U per milligram of protein) and was crystallized using the hanging-drop vapour-diffusion method at pH 8.0 and 298 K. The crystal diffracted to 1.9 Å resolution and contained one molecule in the asymmetric unit (the Matthews coefficient VM is 1.98 Å(3) Da(-1), corresponding to a solvent content of 38.06%) in space group P41212 with unit-cell parameters a = b = 81.89, c = 120.4 Å. The phase of the OsMDHAR structure was resolved by the molecular-replacement method using a ferredoxin reductase from Acidovorax sp. strain KKS102 (PDB entry 4h4q) as a model.

  19. Expression, refolding, crystallization and preliminary crystallographic study of MHC H-2Kk complexed with octapeptides and nonapeptides.

    Science.gov (United States)

    Kellenberger, Christine; Porciero, Sophie; Roussel, Alain

    2004-07-01

    Major histocompatibility complex (MHC) molecules are heterodimeric cell-surface receptors that play a crucial role in the cellular immune response by presenting epitope peptides to T-cell antigen receptors (TCR). Although the structural basis of the peptide-MHC binding mechanism is becoming better understood, it is still difficult to predict a binding mode for an MHC of unknown structure. Therefore, as the first stage of a TCR-MHC interaction study, the crystal structures of the mouse H-2K(k) molecule in complex with both an octapeptide from Influenza A virus and a nonapeptide from simian virus SV40 were solved. Here, the expression, refolding, purification and crystallization of the two complexes are reported. For the H-2K(k)-HA(259-266) complex, crystals were obtained via an extensive screen using a nanodrop-dispensing robot and diffracted to 2.5 A resolution. For the H-2K(k)-SV40(560-568) complex, microscopic needles were initially obtained and their size was improved by macroseeding and a stepwise increase in precipitant concentration. Diffraction data to a resolution of 3.0 A were collected at a synchrotron facility.

  20. Weakly coordinating anions: crystallographic and NQR studies of halogen-metal bonding in silver, thallium, sodium, and potassium halomethanesulfonates.

    Science.gov (United States)

    Wulfsberg, Gary; Parks, Katherine D; Rutherford, Richard; Jackson, Debra Jones; Jones, Frank E; Derrick, Dana; Ilsley, William; Strauss, Steven H; Miller, Susie M; Anderson, Oren P; Babushkina, T A; Gushchin, S I; Kravchenko, E A; Morgunov, V G

    2002-04-22

    35Cl, (79,81)Br, and (127)I NQR (nuclear quadrupole resonance) spectroscopy in conjunction with X-ray crystallography is potentially one of the best ways of characterizing secondary bonding of metal cations such as Ag(+) to halogen donor atoms on the surfaces of very weakly coordinating anions. We have determined the X-ray crystal structure of Ag(O(3)SCH(2)Cl) (a = 13.241(3) A; b = 7.544(2) A; c = 4.925(2) A; orthorhombic; space group Pnma; Z = 4) and compared it with the known structure of Ag(O(3)SCH(2)Br) (Charbonnier, F.; Faure, R.; Loiseleur, H. Acta Crystallogr., Sect. B 1978, 34, 3598-3601). The halogen atom in each is apical (three-coordinate), being weakly coordinated to two silver ions. (127)I NQR studies on Ag(O(3)SCH(2)I) show the expected NQR consequences of three-coordination of iodine: substantially reduced NQR frequencies nu(1) and nu(2) and a fairly small NQR asymmetry parameter eta. The reduction of the halogen NQR frequency of the coordinating halogen atom in Ag(O(3)SCH(2)X) becomes more substantial in the series X = Cl thallium. A scheme for recycling of thallium halide wastes is included.

  1. A longitudinal study of plasma insulin and glucagon in women with previous gestational diabetes

    DEFF Research Database (Denmark)

    Damm, P; Kühl, C; Hornnes, P

    1995-01-01

    OBJECTIVE: To investigate whether plasma insulin or glucagon predicts later development of diabetes in women with gestational diabetes mellitus (GDM). RESEARCH DESIGN AND METHODS: The subjects studied were 91 women with diet-treated GDM and 33 healthy women. Plasma insulin and glucagon during a 50...... at follow-up (2 had insulin-dependent diabetes mellitus, 13 had non-insulin-dependent diabetes mellitus, and 12 had impaired glucose tolerance). Compared with the control subjects, women with previous GDM had relatively impaired insulin secretion (decreased insulinogenic index and delayed peak insulin...... for subsequent development of overt diabetes (logistic regression analysis). CONCLUSIONS: Women who develop GDM have a relative insulin secretion deficiency, the severity of which is predictive for later development of diabetes. Furthermore, our data indicate that their relatively reduced beta-cell function may...

  2. Case-control study for colorectal cancer genetic susceptibility in EPICOLON: previously identified variants and mucins

    International Nuclear Information System (INIS)

    Abulí, Anna; Morillas, Juan D; Rigau, Joaquim; Latorre, Mercedes; Fernández-Bañares, Fernando; Peña, Elena; Riestra, Sabino; Payá, Artemio; Jover, Rodrigo; Xicola, Rosa M; Llor, Xavier; Fernández-Rozadilla, Ceres; Carvajal-Carmona, Luis; Villanueva, Cristina M; Moreno, Victor; Piqué, Josep M; Carracedo, Angel; Castells, Antoni; Andreu, Montserrat; Ruiz-Ponte, Clara; Castellví-Bel, Sergi; Alonso-Espinaco, Virginia; Muñoz, Jenifer; Gonzalo, Victoria; Bessa, Xavier; González, Dolors; Clofent, Joan; Cubiella, Joaquin

    2011-01-01

    Colorectal cancer (CRC) is the second leading cause of cancer death in developed countries. Familial aggregation in CRC is also important outside syndromic forms and, in this case, a polygenic model with several common low-penetrance alleles contributing to CRC genetic predisposition could be hypothesized. Mucins and GALNTs (N-acetylgalactosaminyltransferase) are interesting candidates for CRC genetic susceptibility and have not been previously evaluated. We present results for ten genetic variants linked to CRC risk in previous studies (previously identified category) and 18 selected variants from the mucin gene family in a case-control association study from the Spanish EPICOLON consortium. CRC cases and matched controls were from EPICOLON, a prospective, multicenter, nationwide Spanish initiative, comprised of two independent stages. Stage 1 corresponded to 515 CRC cases and 515 controls, whereas stage 2 consisted of 901 CRC cases and 909 controls. Also, an independent cohort of 549 CRC cases and 599 controls outside EPICOLON was available for additional replication. Genotyping was performed for ten previously identified SNPs in ADH1C, APC, CCDN1, IL6, IL8, IRS1, MTHFR, PPARG, VDR and ARL11, and 18 selected variants in the mucin gene family. None of the 28 SNPs analyzed in our study was found to be associated with CRC risk. Although four SNPs were significant with a P-value < 0.05 in EPICOLON stage 1 [rs698 in ADH1C (OR = 1.63, 95% CI = 1.06-2.50, P-value = 0.02, recessive), rs1800795 in IL6 (OR = 1.62, 95% CI = 1.10-2.37, P-value = 0.01, recessive), rs3803185 in ARL11 (OR = 1.58, 95% CI = 1.17-2.15, P-value = 0.007, codominant), and rs2102302 in GALNTL2 (OR = 1.20, 95% CI = 1.00-1.44, P-value = 0.04, log-additive 0, 1, 2 alleles], only rs3803185 achieved statistical significance in EPICOLON stage 2 (OR = 1.34, 95% CI = 1.06-1.69, P-value = 0.01, recessive). In the joint analysis for both stages, results were only significant for rs3803185 (OR = 1.12, 95% CI = 1

  3. Case-control study for colorectal cancer genetic susceptibility in EPICOLON: previously identified variants and mucins

    Directory of Open Access Journals (Sweden)

    Moreno Victor

    2011-08-01

    Full Text Available Abstract Background Colorectal cancer (CRC is the second leading cause of cancer death in developed countries. Familial aggregation in CRC is also important outside syndromic forms and, in this case, a polygenic model with several common low-penetrance alleles contributing to CRC genetic predisposition could be hypothesized. Mucins and GALNTs (N-acetylgalactosaminyltransferase are interesting candidates for CRC genetic susceptibility and have not been previously evaluated. We present results for ten genetic variants linked to CRC risk in previous studies (previously identified category and 18 selected variants from the mucin gene family in a case-control association study from the Spanish EPICOLON consortium. Methods CRC cases and matched controls were from EPICOLON, a prospective, multicenter, nationwide Spanish initiative, comprised of two independent stages. Stage 1 corresponded to 515 CRC cases and 515 controls, whereas stage 2 consisted of 901 CRC cases and 909 controls. Also, an independent cohort of 549 CRC cases and 599 controls outside EPICOLON was available for additional replication. Genotyping was performed for ten previously identified SNPs in ADH1C, APC, CCDN1, IL6, IL8, IRS1, MTHFR, PPARG, VDR and ARL11, and 18 selected variants in the mucin gene family. Results None of the 28 SNPs analyzed in our study was found to be associated with CRC risk. Although four SNPs were significant with a P-value ADH1C (OR = 1.63, 95% CI = 1.06-2.50, P-value = 0.02, recessive, rs1800795 in IL6 (OR = 1.62, 95% CI = 1.10-2.37, P-value = 0.01, recessive, rs3803185 in ARL11 (OR = 1.58, 95% CI = 1.17-2.15, P-value = 0.007, codominant, and rs2102302 in GALNTL2 (OR = 1.20, 95% CI = 1.00-1.44, P-value = 0.04, log-additive 0, 1, 2 alleles], only rs3803185 achieved statistical significance in EPICOLON stage 2 (OR = 1.34, 95% CI = 1.06-1.69, P-value = 0.01, recessive. In the joint analysis for both stages, results were only significant for rs3803185 (OR = 1

  4. A study about the interest and previous contact of high school students with Astronomy

    Science.gov (United States)

    Carvalho, C. L.; Zanitti, M. H. R.; Felicidade, B. L.; Gomes, A. D. T.; Dias, E. W.; Coelho, F. O.

    2016-04-01

    The currently problems in Astronomy teaching in Brazilian Basic Education contrast with the space, and the popularity that astronomical themes have in various media in the country. In this work, we present the results of a study about the interest, and previous contact of high school students from a public school in the city of "São João del-Rei"/MG with topics related to Astronomy. The study and the pedagogical intervention were carried out by students of the PIBID/CAPES/UFSJ. The intervention was performed through an oral exposition with the students' participation, followed by the use of the Stellarium program. The results suggest the majority of students surveyed are interested in Astronomy, and have had some contact with the area. However, some inconsistencies in their responses were identified and examined. The implications for research and for Astronomy Education are discussed. We also make some considerations about relationship between the lack of specific knowledge and the misinformation as one possible reason for the little interest of students in various areas of Science.

  5. Biosystematic studies on Dactylis L. l. Review of the previous studies. 1.2. Cytology, genetics, experimental studies, and evolution

    Directory of Open Access Journals (Sweden)

    Marta Mizianty

    2014-01-01

    Full Text Available In this paper the author presents a review of the previous studies on Dactylis L., dealing with cytology,genetics, experimental studies and evolution. Following cytotypes of Dactylis are distributed mostly in Central Europe: 16 diploids, 7 tetraploids and also 2 hexaploids in North Africa. Some aneuploids and accessory chromosomes were also found in this genus. Data dealing with karyotypes of some taxa, and geographical distribution of cytotypes are also listed. Selected problems concerning crossing within diploids as well as tetraploids and also between diploids and teraploids were presented. Some opinions regarding the evolution in the genus Dactylis were also demonstrated. In all these hypotheses the following diploids are considered to be the oldest: D. smithii Link subsp. smithii, D. g. subsp. aschersoniana (Greabn. Thell. and D. g. subsp. himalayensis Dom.

  6. Crystallographic Texture in Ceramics and Metals.

    Science.gov (United States)

    Vaudin, M D

    2001-01-01

    Preferred crystallographic orientation, or texture, occurs almost universally, both in natural and man-made systems. Many components and devices in electronic and magnetic systems are fabricated from materials that have crystallographic texture. With the rapidly increasing use of thin film technology, where sharp axisymmetric crystallographic texture normal to the film plane is frequently observed, the occurrence and impact of texture are rising. Thin film applications in which the texture of the material plays a key role in determining properties and performance are broad: complex oxides in random access memory devices, ZnO thin film resonators for cell phone applications, metallic alloys in magnetic recording media, and Al and Cu interconnects in integrated circuits are but a few examples. Texture is established during the synthesis or post-synthesis heat treatment of a material and thus has a strong dependence upon processing history. Accurate measurement of texture is not simple and a variety of tools and approaches are being actively employed in texture studies. X-ray, neutron and electron diffraction based techniques are practiced around the world at varying levels of complexity with regard to equipment and analysis methods. Despite the well-documented existence of these varied approaches, many reported texture measurements on electronic materials are based solely on the relative intensities of conventional θ-2θ x-ray diffraction peaks, which typically yield inaccurate results. NIST has developed quantitative texture measurement techniques that employ equipment commonly available in most industrial and academic settings. A number of examples of texture measurement in ceramic and metal systems will be presented, taken from the historical development and application of these techniques at NIST over the past 7 years.

  7. The biomechanics of running in athletes with previous hamstring injury: A case-control study.

    Science.gov (United States)

    Daly, C; Persson, U McCarthy; Twycross-Lewis, R; Woledge, R C; Morrissey, D

    2016-04-01

    Hamstring injury is prevalent with persistently high reinjury rates. We aim to inform hamstring rehabilitation by exploring the electromyographic and kinematic characteristics of running in athletes with previous hamstring injury. Nine elite male Gaelic games athletes who had returned to sport after hamstring injury and eight closely matched controls sprinted while lower limb kinematics and muscle activity of the previously injured biceps femoris, bilateral gluteus maximus, lumbar erector spinae, rectus femoris, and external oblique were recorded. Intergroup comparisons of muscle activation ratios and kinematics were performed. Previously injured athletes demonstrated significantly reduced biceps femoris muscle activation ratios with respect to ipsilateral gluteus maximus (maximum difference -12.5%, P = 0.03), ipsilateral erector spinae (maximum difference -12.5%, P = 0.01), ipsilateral external oblique (maximum difference -23%, P = 0.01), and contralateral rectus femoris (maximum difference -22%, P = 0.02) in the late swing phase. We also detected sagittal asymmetry in hip flexion (maximum 8°, P = 0.01), pelvic tilt (maximum 4°, P = 0.02), and medial rotation of the knee (maximum 6°, P = 0.03) effectively putting the hamstrings in a lengthened position just before heel strike. Previous hamstring injury is associated with altered biceps femoris associated muscle activity and potentially injurious kinematics. These deficits should be considered and addressed during rehabilitation. © 2015 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  8. Rancidity inhibition study in frozen whole mackerel (scomber scombrus by a previous plant extract treatment.

    Directory of Open Access Journals (Sweden)

    Aubourg, Santiago P.

    2005-09-01

    Full Text Available The effect of flaxseeds (Linum usitatissimum on rancidity development in frozen whole mackerel (Scomber scombrus was studied. For it, fresh mackerel were dipped in flaxseeds aqueous extract during 60 min, frozen at –80 ºC during 24 hours and kept frozen (–20 ºC up to 12 months. Sampling was carried out on the initial material and at months 1, 3, 5, 7, 9 and 12 of frozen storage at –20 ºC. A parallel experiment with non treated fish was carried out in the same conditions. Rancidity development was measured by several biochemical indices (free fatty acids, peroxides, conjugated dienes and trienes, secondary oxidation products and lipoxygenase activity and complemented by the sensory analysis (skin, flesh odour, consistency and flesh appearance. As a result of the previous antioxidant treatment, peroxides showed to breakdown faster (pSe ha estudiado el efecto del lino (Linum usitatissimum en el desarrollo de rancidez en caballa entera congelada (Scomber scombrus. Para ello, caballas frescas fueron sumergidas en extractos acuosos de semillas de lino durante 60 min, congeladas a -80 ºC durante 24 h y mantenidas congeladas ( -20 ºC durante 12 meses. Se tomaron muestras del material inicial y tras 1, 3, 5, 7, 9 y 12 meses de congelación a -20 ºC . Un experimento paralelo con pescado no tratado fue llevado acabo en las mismas condiciones. El desarrollo de la rancidez fue medido por varios índices bioquímicos (ácidos grasos libres, peróxidos, dienos y trienos conjugados, productos secundarios de oxidación y actividad lipoxigenasa y completado con análisis sensorial (piel, olor de la carne, consistencia y apariencia de la carne. Como resultado del tratamiento antioxidante, los peróxidos se degradaron más rápidos (p < 0.05 después del mes 7, y por tanto, contenidos mayores (p < 0.05 de dienos y trienos conjugados pudieron ser detectados en el pescado tratado. El tratamiento antioxidante también condujo a un

  9. (S-2-(4-Chlorobenzoyl-1,2,3,4-tetrahydrobenzo[e]pyrazino[1,2-a][1,4]diazepine-6,12(11H,12aH-dione—Synthesis and Crystallographic Studies

    Directory of Open Access Journals (Sweden)

    Adam Mieczkowski

    2017-10-01

    Full Text Available (S-2-(4-Chlorobenzoyl-1,2,3,4-tetrahydrobenzo[e]pyrazino[1,2-a][1,4]diazepine-6,12(11H,12aH-dione was obtained in a three-step, one-pot synthesis, starting from optically pure (S-2-piperazine carboxylic acid dihydrochloride. Selective acylation of the β-nitrogen atom followed by condensation with isatoic anhydride and cyclization with HATU/DIPEA to a seven-member benzodiazepine ring, led to the tricyclic benzodiazepine derivative. Crystallographic studies and initial biological screening were performed for the title compound.

  10. Crystallization and preliminary X-ray crystallographic studies of VibE, a vibriobactin-specific 2,3-dihydroxybenzoate-AMP ligase from Vibrio cholerae

    International Nuclear Information System (INIS)

    Liu, Xiuhua; Wang, Zhi; Zhu, Deyu; Wei, Tiandi; Gu, Lichuan; Xu, Sujuan

    2011-01-01

    This article reports the molecular cloning, protein expression and purification, crystallization and preliminary X-ray crystallographic analysis of the vibriobactin synthetase VibE from V. cholerae. Vibriobactin synthetases (VibABCDEFH) catalyze the biosynthesis of vibriobactin in the pathogenic bacterium Vibrio cholerae. VibE, a vibriobactin-specific 2,3-dihydroxybenzoate-AMP ligase, plays a critical role in the transfer of 2,3-dihydroxybenzoate to the aryl carrier protein domain of holo VibB. Here, the cloning, protein expression and purification, crystallization and preliminary X-ray crystallographic analysis of VibE from V. cholerae are reported. The VibE crystal diffracted to 2.3 Å resolution. The crystal belonged to space group P2 1 , with unit-cell parameters a = 56.471, b = 45.927, c = 77.014 Å, β = 95.895°. There is one protein molecule in the asymmetric unit, with a corresponding Matthews coefficient of 1.63 Å 3 Da −1 and solvent content of 24.41%

  11. Effect of Previous Irradiation on Vascular Thrombosis of Microsurgical Anastomosis: A Preclinical Study in Rats

    Science.gov (United States)

    Gallardo-Calero, Irene; López-Fernández, Alba; Romagosa, Cleofe; Vergés, Ramona; Aguirre-Canyadell, Marius; Soldado, Francisco; Velez, Roberto

    2016-01-01

    Background: The objective of the present investigation was to compare the effect of neoadjuvant irradiation on the microvascular anastomosis in cervical bundle using an experimental model in rats. Methods: One hundred forty male Sprague–Dawley rats were allocated into 4 groups: group I, control, arterial microanastomosis; group II, control, venous microanastomosis; group III, arterial microanastomosis with previous irradiation (20 Gy); and group IV, venous microanastomosis with previous irradiation (20 Gy). Clinical parameters, technical values of anastomosis, patency, and histopathological parameters were evaluated. Results: Irradiated groups (III and IV) and vein anastomosis groups (II and IV) showed significantly increased technical difficulties. Group IV showed significantly reduced patency rates (7/35) when compared with the control group (0/35). Radiotherapy significantly decreased the patency rates of the vein (7/35) when compared with the artery (1/35). Groups III and IV showed significantly reduced number of endothelial cells and also showed the presence of intimal thickening and adventitial fibrosis as compared with the control group. Conclusion: Neoadjuvant radiotherapy reduces the viability of the venous anastomosis in a preclinical rat model with a significant increase in the incidence of vein thrombosis. PMID:27975009

  12. Late preterm birth and previous cesarean section: a population-based cohort study.

    Science.gov (United States)

    Yasseen Iii, Abdool S; Bassil, Kate; Sprague, Ann; Urquia, Marcelo; Maguire, Jonathon L

    2018-02-21

    Late preterm birth (LPB) is increasingly common and associated with higher morbidity and mortality than term birth. Yet, little is known about the influence of previous cesarean section (PCS) and the occurrence of LPB in subsequent pregnancies. We aim to evaluate this association along with the potential mediation by cesarean sections in the current pregnancy. We use population-based birth registry data (2005-2012) to establish a cohort of live born singleton infants born between 34 and 41 gestational weeks to multiparous mothers. PCS was the primary exposure, LPB (34-36 weeks) was the primary outcome, and an unplanned or emergency cesarean section in the current pregnancy was the potential mediator. Associations were quantified using propensity weighted multivariable Poisson regression, and mediating associations were explored using the Baron-Kenny approach. The cohort included 481,531 births, 21,893 (4.5%) were LPB, and 119,983 (24.9%) were predated by at least one PCS. Among mothers with at least one PCS, 6307 (5.26%) were LPB. There was increased risk of LPB among women with at least one PCS (adjusted Relative Risk (aRR): 1.20 (95%CI [1.16, 1.23]). Unplanned or emergency cesarean section in the current pregnancy was identified as a strong mediator to this relationship (mediation ratio = 97%). PCS was associated with higher risk of LPB in subsequent pregnancies. This may be due to an increased risk of subsequent unplanned or emergency preterm cesarean sections. Efforts to minimize index cesarean sections may reduce the risk of LPB in subsequent pregnancies.

  13. High-level Expression Purification Crystallization and Preliminary X-ray Crystallographic Studies of the Receptor Binding Domain of botulinum neurotoxin Serotype D

    Energy Technology Data Exchange (ETDEWEB)

    Y Zhang; X Gao; G Buchko; H Robinson; S Varnum

    2011-12-31

    Botulinum neurotoxins (BoNTs) are highly toxic proteins for humans and animals that are responsible for the deadly neuroparalytic disease botulism. Here, details of the expression and purification of the receptor-binding domain (HCR) of BoNT/D in Escherichia coli are presented. Using a codon-optimized cDNA, BoNT/D{_}HCR was expressed at a high level (150-200 mg per litre of culture) in the soluble fraction. Following a three-step purification protocol, very pure (>98%) BoNT/D{_}HCR was obtained. The recombinant BoNT/D{_}HCR was crystallized and the crystals diffracted to 1.65 {angstrom} resolution. The crystals belonged to space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 60.8, b = 89.7, c = 93.9 {angstrom}. Preliminary crystallographic data analysis revealed the presence of one molecule in the asymmetric unit.

  14. Radon diffusion coefficients for soils. Previous studies and their application to uranium-bearing wastes

    International Nuclear Information System (INIS)

    Sasaki, Tomozo; Gunji, Yasuyoshi; Iida, Takao

    2008-01-01

    Radon diffusion in soils has been studied over the years by many researchers. The application of such studies to the evaluation of radiation exposure caused by radon from uranium-bearing wastes disposed in a shallow land site is very important. The present paper surveyed closely relevant studies and elucidated the inherent nature of radon diffusion in terms of the definition of radon diffusion coefficients. Then, basic features of measurement methods for determining radon diffusion coefficients in soils were explained. Furthermore, theoretical aspects of radon diffusion in soils were discussed in terms of microscopic radon diffusion in soils and large-scale radon diffusion through cover soil defects for uranium mill tailings. Finally, in order to apply the radon diffusion studies to uranium-bearing waste disposal in shallow land sites, new challenges were presented: elucidation of radon diffusion in uranium-bearing wastes and cover-soil cracks, and demonstration of the validity of applying only radon diffusion in the evaluation of radiation exposure caused by radon, which would come through Japanese cover soils for uranium-bearing waste disposal. (author)

  15. A time marker instrument for kinematics movement studies: a development of previous versions

    Directory of Open Access Journals (Sweden)

    Carlos Eduardo Laburú

    2009-03-01

    Full Text Available This article presents a time marker to study movements in kinematics. It contributes to elaborate a version of time marker which low cost and more efficient in comparison with the marker presented in another work as well as the earlier commercial version.

  16. Segmental hair analysis after a single dose of zolpidem: comparison with a previous study.

    Science.gov (United States)

    Cui, Xiaopei; Xiang, Ping; Zhang, Jingshuo; Shi, Yan; Shen, Baohua; Shen, Min

    2013-01-01

    Hair is a useful aid and sometimes even the only matrix in the analytical strategy in drug-facilitated crime (DFC) investigations. In this novel study, segmental hair analysis was performed after a single 10 mg dose of zolpidem was given to 20 Chinese volunteers. Hair was collected 1 month after administration and was analyzed using ultra-high-pressure liquid chromatography/electrospray ionization tandem mass spectrometry. Zolpidem concentrations were found to be in the range of 135.0-554.6 pg/mg in the proximal 0-2 cm segments. These results were markedly different from those reported by Villain et al., who used volunteers administered equal doses of zolpidem. The analytical method used, as well as the volunteers' hair color, inter-individual variations such as metabolic capacity, hair growth rate, drug incorporation rates, physical state of the hair, age, gender, body weight, etc. and diffusion from sweat or other secretions are all factors that should be considered when interpreting the DFC results.

  17. Life cycle impact assessment of ammonia production in Algeria: A comparison with previous studies

    International Nuclear Information System (INIS)

    Makhlouf, Ali; Serradj, Tayeb; Cheniti, Hamza

    2015-01-01

    In this paper, a Life Cycle Analysis (LCA) from “cradle to gate” of one anhydrous ton of ammonia with a purity of 99% was achieved. Particularly, the energy and environmental performance of the product (ammonia) were evaluated. The eco-profile of the product and the share of each stage of the Life Cycle on the whole environmental impacts have been evaluated. The flows of material and energy for each phase of the life cycle were counted and the associated environmental problems were identified. Evaluation of the impact was achieved using GEMIS 4.7 software. The primary data collection was executed at the production installations located in Algeria (Annaba locality). The analysis was conducted according to the LCA standards ISO 14040 series. The results show that Cumulative Energy Requirement (CER) is of 51.945 × 10 3 MJ/t of ammonia, which is higher than the global average. Global Warming Potential (GWP) is of 1.44 t CO 2 eq/t of ammonia; this value is lower than the world average. Tropospheric ozone precursor and Acidification are also studied in this article, their values are: 549.3 × 10 −6 t NMVOC eq and 259.3 × 10 −6 t SO 2 eq respectively

  18. Effect of Acupressure, Acupuncture and Moxibustion in Women With Pregnancy-Related Anxiety and Previous Depression: A Preliminary Study

    OpenAIRE

    Suzuki, Shunji; Tobe, Chiharu

    2017-01-01

    Background In this preliminary study, we examined the effect of acupressure, acupuncture and moxibustion (oriental treatments) to prevent of the relapse/deterioration of perinatal depression in women with pregnancy-related anxiety and previous depression. Methods and results Between 2014 and 2016, there were 48 women with pregnancy-related anxiety and previous depression who had delivery at ? 22 weeks? gestation in our institute. Of these, oriental treatments were performed in eight and two w...

  19. Crystallographic Mapping of Guided Nanowires by Second Harmonic Generation Polarimetry.

    Science.gov (United States)

    Neeman, Lior; Ben-Zvi, Regev; Rechav, Katya; Popovitz-Biro, Ronit; Oron, Dan; Joselevich, Ernesto

    2017-02-08

    The growth of horizontal nanowires (NWs) guided by epitaxial and graphoepitaxial relations with the substrate is becoming increasingly attractive owing to the possibility of controlling their position, direction, and crystallographic orientation. In guided NWs, as opposed to the extensively characterized vertically grown NWs, there is an increasing need for understanding the relation between structure and properties, specifically the role of the epitaxial relation with the substrate. Furthermore, the uniformity of crystallographic orientation along guided NWs and over the substrate has yet to be checked. Here we perform highly sensitive second harmonic generation (SHG) polarimetry of polar and nonpolar guided ZnO NWs grown on R-plane and M-plane sapphire. We optically map large areas on the substrate in a nondestructive way and find that the crystallographic orientations of the guided NWs are highly selective and specific for each growth direction with respect to the substrate lattice. In addition, we perform SHG polarimetry along individual NWs and find that the crystallographic orientation is preserved along the NW in both polar and nonpolar NWs. While polar NWs show highly uniform SHG along their axis, nonpolar NWs show a significant change in the local nonlinear susceptibility along a few micrometers, reflected in a reduction of 40% in the ratio of the SHG along different crystal axes. We suggest that these differences may be related to strain accumulation along the nonpolar wires. We find SHG polarimetry to be a powerful tool to study both selectivity and uniformity of crystallographic orientations of guided NWs with different epitaxial relations.

  20. Origin of the stereospecificity in binding hydroxamates of alpha- and beta-phenylalanine methylamide to thermolysin revealed by the X-ray crystallographic study.

    Science.gov (United States)

    Kim, Seung-Jun; Kim, Dong H; Park, Jung Dae; Woo, Joo-Rang; Jin, Yonghao; Ryu, Seong Eon

    2003-05-29

    Optically active N-formyl-N-hydroxy-alpha-phenylalanine methylamide (1) and N-formyl-N-hydroxy-beta-phenylalanine methylamide (2) were evaluated as inhibitors for thermolysin (TLN) to find that while the D-form is more potent than its enantiomer in the case of the hydroxamate of alpha-Phe-NHMe, in the inhibition with hydroxamate of beta-Phe-NHMe, the L-isomer (K(i)=1.66+/-0.05 microM) is more effective than its enantiomer. In order to shed light on the stereochemical preference observed in the inhibitions, X-ray crystallographic analyses of the crystalline TLN.D-1 and TLN.L-2 complexes were performed to the resolution of 2.1A. While L-2 binds TLN like substrate does with its benzyl aromatic ring occupying the S(1)' pocket, the electron density in the S(1)' pocket in the complex of TLN.D-1 is weak and could best be accounted for by the methylcarbamoyl moiety. For both inhibitors, the hydroxamate moiety coordinates the active site zinc ion in a bidentate fashion.

  1. High-level expression, purification, crystallization and preliminary X-ray crystallographic studies of the receptor-binding domain of botulinum neurotoxin serotype D

    International Nuclear Information System (INIS)

    Zhang, Yanfeng; Gao, Xiaoli; Qin, Ling; Buchko, Garry W.; Robinson, Howard; Varnum, Susan M.

    2010-01-01

    The receptor-binding domain of botulinum neurotoxin serotype D was expressed in E. coli using a codon-optimized cDNA. The highly purified protein crystallized in space group P2 1 2 1 2 1 , with unit-cell parameters a = 60.8, b = 89.7, c = 93.9 Å, and the crystals diffracted to 1.65 Å resolution. Botulinum neurotoxins (BoNTs) are highly toxic proteins for humans and animals that are responsible for the deadly neuroparalytic disease botulism. Here, details of the expression and purification of the receptor-binding domain (HCR) of BoNT/D in Escherichia coli are presented. Using a codon-optimized cDNA, BoNT/D-HCR was expressed at a high level (150–200 mg per litre of culture) in the soluble fraction. Following a three-step purification protocol, very pure (>98%) BoNT/D-HCR was obtained. The recombinant BoNT/D-HCR was crystallized and the crystals diffracted to 1.65 Å resolution. The crystals belonged to space group P2 1 2 1 2 1 , with unit-cell parameters a = 60.8, b = 89.7, c = 93.9 Å. Preliminary crystallographic data analysis revealed the presence of one molecule in the asymmetric unit

  2. Estimating the effect of current, previous and never use of drugs in studies based on prescription registries

    DEFF Research Database (Denmark)

    Nielsen, Lars Hougaard; Løkkegaard, Ellen; Andreasen, Anne Helms

    2009-01-01

    PURPOSE: Many studies which investigate the effect of drugs categorize the exposure variable into never, current, and previous use of the study drug. When prescription registries are used to make this categorization, the exposure variable possibly gets misclassified since the registries do not ca...

  3. Maternal and perinatal outcomes of delivery after a previous Cesarean section in Enugu, Southeast Nigeria: a prospective observational study.

    Science.gov (United States)

    Ugwu, George O; Iyoke, Chukwuemeka A; Onah, Hyacinth E; Egwuatu, Vincent E; Ezugwu, Frank O

    2014-01-01

    Obstetricians in developing countries appear generally reluctant to conduct vaginal delivery in women with a previous Cesarean because of lack of adequate facilities for optimal fetomaternal monitoring. To describe delivery outcomes among women with one previous Cesarean section at a tertiary hospital in Southeast Nigeria. This was a prospective observational study to determine maternal and perinatal outcomes of attempted vaginal birth after Cesarean sections (VBAC) following one previous Cesarean section. Analysis was done with SPSS statistical software version 17.0 for Windows using descriptive and inferential statistics at 95% level of confidence. Two thousand six hundred and ten women delivered in the center during the study period, of whom 395 had one previous Cesarean section. A total of 370 women with one previous Cesarean section had nonrecurrent indications, of whom 355 consenting pregnant women with one previous Cesarean section were studied. A majority of the women (320/355, 90.1%) preferred to have vaginal delivery despite the one previous Cesarean section. However, only approximately 54% (190/355) were found suitable for trial of VBAC, out of whom 50% (95/190 had successful VBAC. Ninety-five women (50.0%) had failed attempt at VBAC and were delivered by emergency Cesarean section while 35 women (9.8%) had emergency Cesarean section for other obstetric indications (apart from failed VBAC). There was no case of uterine rupture or neonatal and maternal deaths recorded in any group. Apgar scores of less than 7 in the first minute were significantly more frequent amongst women who had vaginal delivery when compared to those who had elective repeat Cesarean section (P=0.03). Most women who had one previous Cesarean delivery chose to undergo trial of VBAC, although only about half were considered suitable for VBAC. The maternal and fetal outcomes of trial of VBAC in selected women with one previous Cesarean delivery for non-recurrent indications were good

  4. Preliminary X-Ray Crystallographic Studies of the N-Terminal Domains of Hsp104 from Yeast Candida albicans and Saccharomyces cerevisiae

    Science.gov (United States)

    Wang, P.; Li, J.; Sha, B.

    2017-12-01

    Yeast Hsp104 is an ATP-dependent molecular chaperone, which can solublize and rescue denatured proteins from aggregates into active form by cooperating with Hsp70 and Hsp40 chaperones. Moreover, overexpression of Hsp104 of Saccharomyces cerevisiae (ScHsp104) cures the yeast [ PSI +] prion due to the completely dissolution of the prion seeds, demonstrating ScHsp104's potential to clear amyloid-like protein aggregates, thus making ScHsp104 a promising medication approach for human amyloidogenic neurodegenerative diseases. Because the working mechanisms for ScHsp104's activities have not been clearly elucidated yet, crystallographic determination of ScHsp104 stands for great significance. Here, the expression, purification and crystallization of the N-terminal domains of Hsp104 from yeast Candida albicans (CaHsp104N) and S. cerevisiae (ScHsp104N) are described. The CaHsp104N crystals diffracted to 1.54 Å and belonged to the sp. gr. P3221 or P3121, with unit cell parameters of a = 55.213 Å, c = 109.451 Å. The data of the ScHsp104N crystals were collected to the resolution of 2.53 Å in the sp. gr. C2, with unit cell parameters a = 148.587 Å, b = 66.255 Å, c = 74.577 Å, β = 107.369°. The phase of ScHsp104N is determined by the molecular replacement method using CaHsp104N as the search model.

  5. Treatment of osteochondral defects of the talus with a metal resurfacing inlay implant after failed previous surgery: a prospective study

    NARCIS (Netherlands)

    van Bergen, C. J. A.; van Eekeren, I. C. M.; Reilingh, M. L.; Sierevelt, I. N.; van Dijk, C. N.

    2013-01-01

    We have evaluated the clinical effectiveness of a metal resurfacing inlay implant for osteochondral defects of the medial talar dome after failed previous surgical treatment. We prospectively studied 20 consecutive patients with a mean age of 38 years (20 to 60), for a mean of three years (2 to 5)

  6. An fMRI study of neuronal activation in schizophrenia patients with and without previous cannabis use

    Directory of Open Access Journals (Sweden)

    Else-Marie eLøberg

    2012-10-01

    Full Text Available Previous studies have mostly shown positive effects of cannabis use on cognition in patients with schizophrenia, which could reflect lower neurocognitive vulnerability. There are however no studies comparing whether such cognitive differences have neuronal correlates. Thus, the aim of the present study was to compare whether patients with previous cannabis use differ in brain activation from patients who has never used cannabis. The patients groups were compared on the ability to up-regulate an effort mode network during a cognitive task and down-regulate activation in the same network during a task-absent condition. Task-present and task-absent brain activation was measured by functional magnetic resonance neuroimaging (fMRI. Twenty-six patients with a DSM-IV and ICD-10 diagnosis of schizophrenia were grouped into a previous cannabis user group and a no-cannabis group. An auditory dichotic listening task with instructions of attention focus on either the right or left ear stimulus was used to tap verbal processing, attention and cognitive control, calculated as an aggregate score. When comparing the two groups, there were remaining activations in the task-present condition for the cannabis group, not seen in the no-cannabis group, while there was remaining activation in the task-absent condition for the no-cannabis group, not seen in the cannabis group. Thus, the patients with previous cannabis use showed increased activation in an effort mode network and decreased activation in the default mode network as compared to the no-cannabis group. It is concluded that the present study show some differences in brain activation to a cognitively challenging task between previous cannabis and no-cannabis schizophrenia patients.

  7. Crystallographic characteristics and fine structures of semiconducting transition metal silicides

    Energy Technology Data Exchange (ETDEWEB)

    Shao, G., E-mail: G.Shao@bolton.ac.uk [Institute for Materials Research and Innovation, University of Bolton, Bolton BL3 5AB (United Kingdom); Gao, Y. [Faculty of Physics and Electronic Technology, Hubei University, Wuhan 430062 (China); Xia, X.H. [Institute for Materials Research and Innovation, University of Bolton, Bolton BL3 5AB (United Kingdom); Faculty of Physics and Electronic Technology, Hubei University, Wuhan 430062 (China); Milosavljevic, M. [VINCA Institute of Nuclear Sciences, P.O. Box 522, Belgrade 11001 (Serbia)

    2011-10-03

    Silicide-based photonic materials have attracted a great deal of research interest due to their compatibility with the well-developed silicon technology. Extensive efforts have been made for the synthesis and characterisation of these materials. This paper covers some aspects of the microstructural and crystallographic characteristics of ion beam synthesised silicides such as the semiconducting iron and ruthenium silicides, using transmission electron microscopy. A previously predicted new orientation relationship has been found to exist between the Si substrate and ion beam synthesised {beta}FeSi{sub 2} nanocrystals, which are free of 90{sup o} rotational order domain boundaries.

  8. Crystallographic, Magnetic, Thermal, and Electric Transport Properties in UPtIn Single Crystal

    Science.gov (United States)

    Matsumoto, Yuji; Haga, Yoshinori; Tateiwa, Naoyuki; Yamamoto, Etsuji; Fisk, Zachary

    2018-02-01

    We have studied the crystallographic, magnetic, thermal, and electric transport properties in UPtIn, one of the UTX (T = transition metal, X = Al, Ga, In) families with the hexagonal ZrNiAl structure. A single crystal of UPtIn was prepared by the flux method for the first time. Crystallographic parameters are determined. UPtIn has strong Ising character, the magnetic easy axis being the c-axis. These results determined magnetic properties are consistent with the magnetic structure obtained by neutron scattering measurements. The residual resistivity of our single crystal is 27.9 µΩ cm which is one-third times smaller than that of polycrystalline sample. Specific heat (C) measurements show that the phase transition at 10.5 K, although the antiferromagnetic order takes place at 22 K prepared by arc melt and at 15 K prepared by solid reaction, indicating that the physical properties of UPtIn are dependent on the sample preparation. C/T deviates from T-linear behavior below 1.4 K, indicating that the electronic specific heat coefficient γ is much smaller than that of previous study. The resistivity is almost independent to the temperature below 3.7 K and A coefficient of the quadratic temperature dependence of electrical resistivity is small, indicating that the mass enhancement is small. These results indicate that UPtIn is not a heavy-fermion system.

  9. Changes in association between previous therapeutic abortion and preterm birth in Scotland, 1980 to 2008: a historical cohort study.

    Directory of Open Access Journals (Sweden)

    Clare Oliver-Williams

    Full Text Available Numerous studies have demonstrated that therapeutic termination of pregnancy (abortion is associated with an increased risk of subsequent preterm birth. However, the literature is inconsistent, and methods of abortion have changed dramatically over the last 30 years. We hypothesized that the association between previous abortion and the risk of preterm first birth changed in Scotland between 1 January 1980 and 31 December 2008.We studied linked Scottish national databases of births and perinatal deaths. We analysed the risk of preterm birth in relation to the number of previous abortions in 732,719 first births (≥24 wk, adjusting for maternal characteristics. The risk (adjusted odds ratio [95% CI] of preterm birth was modelled using logistic regression, and associations were expressed for a one-unit increase in the number of previous abortions. Previous abortion was associated with an increased risk of preterm birth (1.12 [1.09-1.16]. When analysed by year of delivery, the association was strongest in 1980-1983 (1.32 [1.21-1.43], progressively declined between 1984 and 1999, and was no longer apparent in 2000-2003 (0.98 [0.91-1.05] or 2004-2008 (1.02 [0.95-1.09]. A statistical test for interaction between previous abortion and year was highly statistically significant (p<0.001. Analysis of data for abortions among nulliparous women in Scotland 1992-2008 demonstrated that the proportion that were surgical without use of cervical pre-treatment decreased from 31% to 0.4%, and that the proportion of medical abortions increased from 18% to 68%.Previous abortion was a risk factor for spontaneous preterm birth in Scotland in the 1980s and 1990s, but the association progressively weakened and disappeared altogether by 2000. These changes were paralleled by increasing use of medical abortion and cervical pre-treatment prior to surgical abortion. Although it is plausible that the two trends were related, we could not test this directly as the data on

  10. Previous early antenatal service utilization improves timely booking: cross-sectional study at university of Gondar hospital, northwest Ethiopia.

    Science.gov (United States)

    Belayneh, Tadesse; Adefris, Mulat; Andargie, Gashaw

    2014-01-01

    Early booking of antenatal care (ANC) is regarded as a cornerstone of maternal and neonatal health care. However, existing evidence from developing countries indicate that lots of pregnant woman begin ANC booking lately. Objective. It was aimed to assess timing of ANC booking and associated factors among pregnant women attending ANC clinic at University of Gondar Hospital, 2013. An institution based cross-sectional study design was used to collect data with a face-to-face interview technique. Bivariate and multivariate analysis was used to identify associated factors for early ANC visit using SPSS version 20. From total women (N = 369) interviewed, 47.4% were timely booked. Mothers with younger age (AOR = 3.83, 95% CI: 1.89, 10.53), formal education (AOR = 1.06, 95% CI: 1.03, -7.61), previous early ANC visit (AOR = 2.39, 95% CI: 2.23, 9.86), and perceived ANC visit per pregnancy of four and greater were significantly associated with early ANC visit. Although late booking is a problem in this study, previous early utilization of ANC visit favors current timely booking. This indicates that the importance of early booking was appropriately addressed from previous visits. Counseling of timely booking during ANC visit should be strengthened. Moreover, empowering through education is also recommended.

  11. Dependence of Crystallographic Orientation on Pitting Corrosion Behavior of Ni-Fe-Cr Alloy 028

    Science.gov (United States)

    Zhang, LiNa; Szpunar, Jerzy A.; Dong, JianXin; Ojo, Olanrewaju A.; Wang, Xu

    2018-03-01

    The influence of crystallographic orientation on the pitting corrosion behavior of Ni-Fe-Cr alloy 028 was studied using a combination of X-ray diffraction (XRD), electron backscatter diffraction (EBSD), potentiodynamic polarization technique, and atomic force microscopy (AFM). The results show that there is anisotropy of pitting corrosion that strongly depends on crystallographic orientation of the surface plane. The distribution of pit density in a standard stereographic triangle indicates that the crystallographic planes close to {100} are more prone to pitting corrosion compared to planes {110} and {111}. The surface energy calculation of (001) and (111) shows that the plane with a high atomic packing density has a low surface energy with concomitant strong resistance to pitting corrosion. A correlation function between crystallographic orientation and pitting corrosion susceptibility suggests a method that not only predicts the pitting resistance of known textured materials, but also could help to improve corrosion resistance by controlling material texture.

  12. Effect of Acupressure, Acupuncture and Moxibustion in Women With Pregnancy-Related Anxiety and Previous Depression: A Preliminary Study.

    Science.gov (United States)

    Suzuki, Shunji; Tobe, Chiharu

    2017-06-01

    In this preliminary study, we examined the effect of acupressure, acupuncture and moxibustion (oriental treatments) to prevent of the relapse/deterioration of perinatal depression in women with pregnancy-related anxiety and previous depression. Between 2014 and 2016, there were 48 women with pregnancy-related anxiety and previous depression who had delivery at ≥ 22 weeks' gestation in our institute. Of these, oriental treatments were performed in eight and two women (totally 10, 21%) during pregnancy and postpartum, respectively. One of the 10 (10%) who received oriental treatments admitted depressive symptoms during pregnancy or postpartum, while 18 of the rest 38 who did not receive oriental treatments admitted depressive symptoms (47%, P = 0.065). The oriental treatments may be useful for pregnant women who need perinatal mental health care.

  13. [Cervical ripening after previous cesarean section with Foley catheter: A prospective study of 41 patients].

    Science.gov (United States)

    Lamourdedieu, C; Gnisci, A; Marcelli, M; Heckenroth, H; Gamerre, M; Agostini, A

    2015-05-01

    Effectiveness of cervical ripening with Foley catheter for patients requiring labor induction with a previous cesarean section and unfavorable cervical conditions. Prospective unicentric study conducted between 1 April 2011 and 31 October 2013 on 41 patients with medical indication for labor induction with a Bishop's scorecesarean section. Outcomes evaluated were mode of delivery, Bishop's score variations and maternal or neonatal complications. Cervical ripening was performed in 39 patients and 17 (43.5%) were delivered vaginally. A total of 24/39 (61.5%) patients were put into work and 10/39 (25.6%) came into work immediately after removal of the Foley catheter. The average score improvement Bishop was 2.7±0.6 points. No maternal or fetal complication was reported. Foley catheter is an interesting procedure in patients with previous cesarean section and unfavorable cervical conditions requiring labor induction. Copyright © 2014 Elsevier Masson SAS. All rights reserved.

  14. A Crystallographic Study of the Role of Sequence Context in Thymine Glycol Bypass by a Replicative DNA Polymerase Serendipitously Sheds Light on the Exonuclease Complex

    Energy Technology Data Exchange (ETDEWEB)

    Aller, Pierre; Duclos, Stéphanie; Wallace, Susan S.; Doublié, Sylvie (Vermont)

    2012-06-27

    Thymine glycol (Tg) is the most common oxidation product of thymine and is known to be a strong block to replicative DNA polymerases. A previously solved structure of the bacteriophage RB69 DNA polymerase (RB69 gp43) in complex with Tg in the sequence context 5'-G-Tg-G shed light on how Tg blocks primer elongation: The protruding methyl group of the oxidized thymine displaces the adjacent 5'-G, which can no longer serve as a template for primer elongation [Aller, P., Rould, M. A., Hogg, M, Wallace, S. S. and Doublie S. (2007). A structural rationale for stalling of a replicative DNA polymerase at the most common oxidative thymine lesion, thymine glycol. Proc. Natl. Acad. Sci. USA, 104, 814-818.]. Several studies showed that in the sequence context 5'-C-Tg-purine, Tg is more likely to be bypassed by Klenow fragment, an A-family DNA polymerase. We set out to investigate the role of sequence context in Tg bypass in a B-family polymerase and to solve the crystal structures of the bacteriophage RB69 DNA polymerase in complex with Tg-containing DNA in the three remaining sequence contexts: 5'-A-Tg-G, 5'-T-Tg-G, and 5'-C-Tg-G. A combination of several factors - including the associated exonuclease activity, the nature of the 3' and 5' bases surrounding Tg, and the cis-trans interconversion of Tg - influences Tg bypass. We also visualized for the first time the structure of a well-ordered exonuclease complex, allowing us to identify and confirm the role of key residues (Phe123, Met256, and Tyr257) in strand separation and in the stabilization of the primer strand in the exonuclease site.

  15. Crystallographic Data Centre Services and Publications.

    Science.gov (United States)

    Cambridge Univ. (England). Chemical Lab.

    The Cambridge Crystallographic Data Centre is concerned with the retrieval, evaluation, synthesis, and dissemination of structural data based on diffraction methods. The source of input is almost entirely primary journals. Bibliographic information and numeric data on crystal and molecular structures are on magnetic tapes. The bibliographic file…

  16. Previous experiences and emotional baggage as barriers to lifestyle change - a qualitative study of Norwegian Healthy Life Centre participants.

    Science.gov (United States)

    Følling, Ingrid S; Solbjør, Marit; Helvik, Anne-S

    2015-06-23

    Changing lifestyle is challenging and difficult. The Norwegian Directorate of Health recommends that all municipalities establish Healthy Life Centres targeted to people with lifestyle issues. Little is known about the background, experiences and reflections of participants. More information is needed about participants to shape effective lifestyle interventions with lasting effect. This study explores how participants in a lifestyle intervention programme describe previous life experiences in relation to changing lifestyle. Semi-structured qualitative in-depth interviews were performed with 23 participants (16 women and 7 men) aged 18 - 70 years. The data were analysed using systematic text condensation searching for issues describing participants' responses, and looking for the essence, aiming to share the basis of life-world experiences as valid knowledge. Participants identified two main themes: being stuck in old habits, and being burdened with emotional baggage from their previous negative experiences. Participants expressed a wish to change their lifestyles, but were unable to act in accordance with the health knowledge they possessed. Previous experiences with lifestyle change kept them from initiating attempts without professional assistance. Participants also described being burdened by an emotional baggage with problems from childhood and/or with family, work and social life issues. Respondents said that they felt that emotional baggage was an important explanation for why they were stuck in old habits and that conversely, being stuck in old habits added load to their already emotional baggage and made it heavier. Behavioural change can be hard to perform as psychological distress from life baggage can influence the ability to change. The study participants' experience of being stuck in old habits and having substantial emotional baggage raises questions as to whether or not Healthy Life Centres are able to help participants who need to make a lifestyle

  17. Outcomes of induction of labour in women with previous caesarean delivery: a retrospective cohort study using a population database.

    Directory of Open Access Journals (Sweden)

    Sarah J Stock

    Full Text Available There is evidence that induction of labour (IOL around term reduces perinatal mortality and caesarean delivery rates when compared to expectant management of pregnancy (allowing the pregnancy to continue to await spontaneous labour or definitive indication for delivery. However, it is not clear whether IOL in women with a previous caesarean section confers the same benefits. The aim of this study was to describe outcomes of IOL at 39-41 weeks in women with one previous caesarean delivery and to compare outcomes of IOL or planned caesarean delivery to those of expectant management.We performed a population-based retrospective cohort study of singleton births greater than 39 weeks gestation, in women with one previous caesarean delivery, in Scotland, UK 1981-2007 (n = 46,176. Outcomes included mode of delivery, perinatal mortality, neonatal unit admission, postpartum hemorrhage and uterine rupture. 40.1% (2,969/7,401 of women who underwent IOL 39-41 weeks were ultimately delivered by caesarean. When compared to expectant management IOL was associated with lower odds of caesarean delivery (adjusted odds ratio [AOR] after IOL at 39 weeks of 0.81 [95% CI 0.71-0.91]. There was no significant effect on the odds of perinatal mortality but greater odds of neonatal unit admission (AOR after IOL at 39 weeks of 1.29 [95% CI 1.08-1.55]. In contrast, when compared with expectant management, elective repeat caesarean delivery was associated with lower perinatal mortality (AOR after planned caesarean at 39 weeks of 0.23 [95% CI 0.07-0.75] and, depending on gestation, the same or lower neonatal unit admission (AOR after planned caesarean at 39 weeks of 0.98 [0.90-1.07] at 40 weeks of 1.08 [0.94-1.23] and at 41 weeks of 0.77 [0.60-1.00].A more liberal policy of IOL in women with previous caesarean delivery may reduce repeat caesarean delivery, but increases the risks of neonatal complications.

  18. Birth outcome in women with previously treated breast cancer--a population-based cohort study from Sweden.

    Directory of Open Access Journals (Sweden)

    Kristina Dalberg

    2006-09-01

    Full Text Available Data on birth outcome and offspring health after the appearance of breast cancer are limited. The aim of this study was to assess the risk of adverse birth outcomes in women previously treated for invasive breast cancer compared with the general population of mothers.Of all 2,870,932 singleton births registered in the Swedish Medical Birth Registry during 1973-2002, 331 first births following breast cancer surgery--with a mean time to pregnancy of 37 mo (range 7-163--were identified using linkage with the Swedish Cancer Registry. Logistic regression analysis was used. The estimates were adjusted for maternal age, parity, and year of delivery. Odds ratios (ORs and 95% confidence intervals (CIs were used to estimate infant health and mortality, delivery complications, the risk of preterm birth, and the rates of instrumental delivery and cesarean section. The large majority of births from women previously treated for breast cancer had no adverse events. However, births by women exposed to breast cancer were associated with an increased risk of delivery complications (OR 1.5, 95% CI 1.2-1.9, cesarean section (OR 1.3, 95% CI 1.0-1.7, very preterm birth (<32 wk (OR 3.2, 95% CI 1.7-6.0, and low birth weight (<1500 g (OR 2.9, 95% CI 1.4-5.8. A tendency towards an increased risk of malformations among the infants was seen especially in the later time period (1988-2002 (OR 2.1, 95% CI 1.2-3.7.It is reassuring that births overall were without adverse events, but our findings indicate that pregnancies in previously treated breast cancer patients should possibly be regarded as higher risk pregnancies, with consequences for their surveillance and management.

  19. A crystallographic and spectroscopic study of crystal sites in the 'spinel' structure; Etude cristallographique et spectroscopique des sites cristallins dans la structure 'spinelle'

    Energy Technology Data Exchange (ETDEWEB)

    Drifford, M. [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1967-06-15

    A crystallographic study on magnesium aluminates led to the determination of crystal site average distortion. A spectroscopic study of transition elements doped spinels gave the position of the doping element in tetrahedral (A) or octahedral (B) sites, and the local distortion of the latter. The comparison of average and local parameters points to differences in the behaviour of doping elements and shows the size of (A) sites are independent of the host crystal composition while the average size of (B) sites varies with the composition. (author) [French] Une etude cristallographique des aluminates de magnesium a permis de determiner la deformation moyenne des sites cristallins. Une etude spectroscopique des aluminates de magnesium dopes avec des elements de transition a permis de localiser les dopants entre les sites tetraedriques (A) et octaedriques (B) et d'etudier la deformation locale de ces sites. La comparaison entre les parametres moyens et locaux a caracterise le comportement du dopant et montre que les dimensions des sites (A) sont independantes de la composition de la matrice, alors que les caracteristiques geometriques moyennes des sites (B) varient continument avec la composition. (auteur)

  20. STUDY OF INFLUENCE OF PREVIOUS ORAL APPLICATION OF DIPHTHERIA ANTIGENIC PREPARATIONS ON RABBIT ALLERGIC REACTION FORMING AFTER SKIN TEST

    Directory of Open Access Journals (Sweden)

    Babych YeM

    2013-03-01

    Full Text Available It’s studied an influence of previous oral application of diphtheria antigenic preparations on allergic inflammation forming after skin test. It’s used destroyed by ultrasonic microbe cells C.diphtheriae var. gravis tox+ massachusets, free from destroyed cells by the use of centrifugation supernatant and refined concentrated diphteria toxoid. Experimental rabbits are fed to 3,5 ml of one of antigenic preparations (the total protein dose is 33,6 mg, control ones are fed to saline. In a week all animals were injected intracutaneously 0,2 ml each of corresponding antigenic preparation. The findings testify to decreasing manifestation tendency of rabbit skin reactions on antigenic preparations.

  1. Studies on the immune response of previously infected lambs to vaccination with the radiation attenuated Dictyocaulus filaria vaccine

    International Nuclear Information System (INIS)

    Dhar, D.N.; Sharma, R.L.

    1976-01-01

    The immune response of lambs infected with the lungworm, Dictyocaulus filaria to vaccination with the radiation attenuated D.filaria vaccine was studied under experimental conditions. Healthy, un-infected lambs, 4-6 months of age were randomly distributed into three groups. Group one lambs were previously exposed to single or trickle infections of D.filaria before being vaccinated, group two lambs were vaccinated only whereas the group three lambs received neither infection nor were vaccinated. All the lambs were subsequently challanged with normal infective D.filaria larvae. The results of the experiment indicate that the vaccine confers very little or practically no immunity in lambs already exposed to the infection. The significance of these findings in the use of the vaccine for the control of lungworm disease in sheep under field conditions is discussed. (author)

  2. The suitability of XRF analysis for compositional classification of archaeological ceramic fabric: A comparison with a previous NAA study

    Energy Technology Data Exchange (ETDEWEB)

    Padilla, R. [Centro de Aplicaciones Tecnologicas y Desarrollo Nuclear (CEADEN), Laboratorio de Analisis Quimico, Calle 30 no. 502, Playa, Ciudad Habana (Cuba)]. E-mail: roman.padilla@infomed.sld.cu; Espen, P. van [University of Antwerp (Belgium); Torres, P.P. Godo [Centro de Antropologia, Havana (Cuba)

    2006-02-03

    The main drawbacks of EDXRF techniques, restricting its more frequent use for the specific purpose of compositional analysis of archaeological ceramic fabric, have been the insufficient sensitivity to determine some important elements (like Cr, REE, among others), a somewhat worse precision and the inability to perform standard-less quantitative procedures in the absence of suitable certified reference materials (CRM) for ceramic fabric. This paper presents the advantages of combining two energy dispersive X-ray fluorescence methods for fast and non-destructive analysis of ceramic fabric with increased sensitivity. Selective polarized excitation using secondary targets (EDPXRF) and radioisotope excitation (R-XRF) using a {sup 241}Am source. The analytical performance of the methods was evaluated by analyzing several CRM of sediment type, and the fitness for the purpose of compositional classification was compared with that obtained by using Instrumental Neutron Activation Analysis in a previous study of Cuban aborigine pottery.

  3. Treatment satisfaction with paliperidone extended-release tablets: open-label study in schizophrenia patients dissatisfied with previous antipsychotic medication

    Directory of Open Access Journals (Sweden)

    Yang FD

    2017-04-01

    Full Text Available Fu De Yang,1 Juan Li,1 Yun Long Tan,1 Wei Ye Liang,1 Rongzhen Zhang,1 Ning Wang,1 Wei Feng,1 Shangli Cai,2 Jian Min Zhuo,2 Li Li Zhang2 1Beijing Hui-Long-Guan Hospital, 2Department of Medical Affairs, Xian Janssen Pharmaceutical Ltd, Beijing, People’s Republic of China Objective: The aim of this study was to evaluate the changes in treatment satisfaction after switching to paliperidone extended-release (ER in Chinese schizophrenia patients dissatisfied with their previous antipsychotic treatment.Methods: In this 8-week, open-label, single-arm, multicenter, prospective study, 1,693 patients dissatisfied with previous antipsychotic medication were enrolled and switched to paliperidone ER tablets (3–12 mg/d based on clinical judgment. The primary efficacy end point was change in Medication Satisfaction Questionnaire (MSQ score from baseline to week 8. The secondary end points included percentage of patients with MSQ score ≥4, as well as changes in Clinical Global Improvement-Severity (CGI-S and Personal and Social Performance (PSP scores.Results: MSQ scores increased significantly from baseline (mean [standard deviation {SD}]: 2.48 [0.55] to week 8 (5.47 [0.89], P<0.0001; primary end point, full analysis set. The percentage of patients with MSQ score ≥4 was 95.9% at week 8, indicating that most of the patients were satisfied with their treatment. Significant (P<0.0001 improvements from baseline to week 8 were noted in CGI-S score (2.37 [1.20] and PSP score (25.5 [15.0]. A total of 174 (10.28% patients experienced adverse events (AEs. The most common (>10 patients events were extrapyramidal disorder (n=84, 4.96%, poor quality sleep (n=18, 1.06% and akathisia (n=13, 0.77%. The majority of AEs were mild to moderate in severity. No deaths occurred.Conclusion: Treatment satisfaction improved after switching to paliperidone ER from the previous antipsychotic in Chinese patients with schizophrenia. Keywords: atypical antipsychotics, open label

  4. Evaluation of questionnaire-based information on previous physical work loads. Stockholm MUSIC 1 Study Group. Musculoskeletal Intervention Center.

    Science.gov (United States)

    Torgén, M; Winkel, J; Alfredsson, L; Kilbom, A

    1999-06-01

    The principal aim of the present study was to evaluate questionnaire-based information on past physical work loads (6-year recall). Effects of memory difficulties on reproducibility were evaluated for 82 subjects by comparing previously reported results on current work loads (test-retest procedure) with the same items recalled 6 years later. Validity was assessed by comparing self-reports in 1995, regarding work loads in 1989, with worksite measurements performed in 1989. Six-year reproducibility, calculated as weighted kappa coefficients (k(w)), varied between 0.36 and 0.86, with the highest values for proportion of the workday spent sitting and for perceived general exertion and the lowest values for trunk and neck flexion. The six-year reproducibility results were similar to previously reported test-retest results for these items; this finding indicates that memory difficulties was a minor problem. The validity of the questionnaire responses, expressed as rank correlations (r(s)) between the questionnaire responses and workplace measurements, varied between -0.16 and 0.78. The highest values were obtained for the items sitting and repetitive work, and the lowest and "unacceptable" values were for head rotation and neck flexion. Misclassification of exposure did not appear to be differential with regard to musculoskeletal symptom status, as judged by the calculated risk estimates. The validity of some of these self-administered questionnaire items appears sufficient for a crude assessment of physical work loads in the past in epidemiologic studies of the general population with predominantly low levels of exposure.

  5. A comprehensive study of oculocutaneous albinism type 1 reveals three previously unidentified alleles on the TYR gene.

    Science.gov (United States)

    Lin, Yu-Ying; Wei, Ai-Hua; He, Xin; Zhou, Zhi-Yong; Lian, Shi; Zhu, Wei

    2014-01-01

    Oculocutaneous albinism (OCA) is a congenital genetic disorder characterized by defects in melanin production. OCA type 1 (OCA1) is the most serious and common type of OCA. This study characterized mutations associated with OCA1 in a series of Chinese patients. We recruited 41 unrelated patients with OCA and 100 healthy subjects from the Chinese Han population. Genomic DNA was extracted from their blood samples. Mutational analysis of tyrosinase (TYR) genes was conducted using polymerase chain reaction (PCR) and direct sequencing, specifically to test the 100 control subjects and exclude the possibility of polymorphism. Mutational analysis and bioinformatics study were performed in TYR mutations. Among the 24 (58.5%) patients with OCA1, 21 different TYR mutations were identified, including three previously unidentified alleles (PUAs): one frameshift mutation (c.216delA) and two missense mutations (A241T and N364K). The proband mutation A241T carries three possible mutations in complex OCA. The findings of this study expand current knowledge and data of mutations associated with OCA1 in China and allow us to estimate or explore the mutation spectrum and relative frequencies of the TYR gene in the Chinese population.

  6. Barriers to postpartum screening for type 2 diabetes: a qualitative study of women with previous gestational diabetes.

    Science.gov (United States)

    Rafii, Forough; Rahimparvar, Seyedeh Fatemeh Vasegh; Mehrdad, Neda; Keramat, Afsaneh

    2017-01-01

    Risk of developing type 2 diabetes is increased in women with previous gestational diabetes mellitus (GDM). Postpartum glycemic screening is recommended in women with recent GDM. But this screening rate is low and the reasons are unclear. The aim of this study was to explore the experiences of Iranian women with recent GDM on barriers of postpartum screening for diabetes. This qualitative study was conducted in Tehran, Iran in 2016. Semi-structured interview was used for data collection. 22 women with recent GDM were interviewed. These women gave birth in Tehran hospitals at a minimum of 6 months before interview. The missed screening defined as not attending to laboratory for Fasting Blood Sugar and/or Oral Glucose Tolerance Test, 6 week to 6 month after their child birthing. The data was analyzed by content analysis method. Themes and sub-themes that illustrated the barriers to postpartum diabetes screening were: inadequate education (about developing diabetes in the future, implementation of the screening, and glucometer validity in diagnosis of diabetes), perceiving the screening as difficult (feeling comfortable with the glucometer, poor laboratory conditions, issues related to the baby/babies, and financial problems), improper attitudes toward the screening (unwilling to get diagnosed, not giving priority to oneself, having false beliefs) and procrastination (gap to intention and action, self-deception and self-regulation failure). Women with recent GDM reported several barriers for postpartum diabetes screening. This study help to develop the evidence-based interventions for improving this screening rate.

  7. Value and reliability of findings from previous epidemiologic studies in the assessment of radiation-related cancer risks. Pt. 3

    International Nuclear Information System (INIS)

    Frasch, G.; Martignoni, K.

    1990-01-01

    The theories put forward here are predominantly based on pooled data from previous studies in a number of cohorts made up by mostly non-average individuals. These studies were carried out by various researchers and differed in procedures and aims. Factors of major importance to the validity and reliability of the conclusions drawn from this study are pointed out. In one chapter some light is thrown on factors known to bear a relation to the incidence of radiation-induced cancer of the breast, even though at present this can only very vaguely be described on a quantitative basis. These factors include fractionated dose regimens, pregnancies and parturitions, menarche, menopause, synergisms as well as secondary cancer of the breast. The available body of evidence suggests that exposure of each of 1 million women to a dose of 10 mGy (rad) can be linked with approx. 3 additional cases of mammary cancer reported on an average per year after the latency period. The fact that there is some statistical scatter around this value is chiefly attributable to age-related causes at the beginning of exposure. Differences in ethnic and cultural characteristics between the populations investigated appeared to be less important here. (orig./MG) [de

  8. A Flexible-Dose Study of Paliperidone ER in Patients With Nonacute Schizophrenia Previously Treated Unsuccessfully With Oral Olanzapine

    Science.gov (United States)

    KOTLER, MOSHE; DILBAZ, NESRIN; ROSA, FERNANDA; PATERAKIS, PERIKLIS; MILANOVA, VIHRA; SMULEVICH, ANATOLY B.; LAHAYE, MARJOLEIN

    2016-01-01

    Objective: The goal of this study was to explore the tolerability, safety, and treatment response of switching from oral olanzapine to paliperidone extended release (ER). Methods: Adult patients with nonacute schizophrenia who had been treated unsuccessfully with oral olanzapine were switched to flexible doses of paliperidone ER (3 to 12 mg/d). The primary efficacy outcome was a ≥20% improvement in Positive and Negative Syndrome Scale (PANSS) total scores from baseline to endpoint for patients who switched medications because of lack of efficacy with olanzapine and noninferiority versus previous olanzapine treatment (mean endpoint change in PANSS total scores vs. baseline of ≤5 points) for patients who switched for reasons other than lack of efficacy. Safety and tolerability were assessed by monitoring adverse events, extrapyramidal symptoms, and weight change. Results: Of 396 patients, 65.2% were men, mean age was 40.0±12.0 years, and 75.5% had paranoid schizophrenia. Among the patients whose main reason for switching was lack of efficacy, an improvement in the PANSS total score of ≥20% occurred in 57.4% of patients. Noninferiority was confirmed for each subgroup of patients whose main reason for switching was something other than lack of efficacy. Paliperidone ER was generally well tolerated. Extrapyramidal symptoms as measured by total Extrapyramidal Symptom Rating Scale scores showed statistically significant and clinically relevant improvements at endpoint, the average weight decreased by 0.8±5.2 kg at endpoint, and a clinically relevant weight gain of ≥7% occurred in 8.0% of patients. Conclusion: Paliperidone ER flexibly-dosed over 6 months was well tolerated and associated with a meaningful clinical response in patients with nonacute schizophrenia who had previously been unsuccessfully treated with oral olanzapine. PMID:26813484

  9. A Flexible-Dose Study of Paliperidone ER in Patients With Nonacute Schizophrenia Previously Treated Unsuccessfully With Oral Olanzapine.

    Science.gov (United States)

    Kotler, Moshe; Dilbaz, Nesrin; Rosa, Fernanda; Paterakis, Periklis; Milanova, Vihra; Smulevich, Anatoly B; Lahaye, Marjolein; Schreiner, Andreas

    2016-01-01

    The goal of this study was to explore the tolerability, safety, and treatment response of switching from oral olanzapine to paliperidone extended release (ER). Adult patients with nonacute schizophrenia who had been treated unsuccessfully with oral olanzapine were switched to flexible doses of paliperidone ER (3 to 12 mg/d). The primary efficacy outcome was a ≥ 20% improvement in Positive and Negative Syndrome Scale (PANSS) total scores from baseline to endpoint for patients who switched medications because of lack of efficacy with olanzapine and noninferiority versus previous olanzapine treatment (mean endpoint change in PANSS total scores vs. baseline of ≤ 5 points) for patients who switched for reasons other than lack of efficacy. Safety and tolerability were assessed by monitoring adverse events, extrapyramidal symptoms, and weight change. Of 396 patients, 65.2% were men, mean age was 40.0 ± 12.0 years, and 75.5% had paranoid schizophrenia. Among the patients whose main reason for switching was lack of efficacy, an improvement in the PANSS total score of ≥ 20% occurred in 57.4% of patients. Noninferiority was confirmed for each subgroup of patients whose main reason for switching was something other than lack of efficacy. Paliperidone ER was generally well tolerated. Extrapyramidal symptoms as measured by total Extrapyramidal Symptom Rating Scale scores showed statistically significant and clinically relevant improvements at endpoint, the average weight decreased by 0.8 ± 5.2 kg at endpoint, and a clinically relevant weight gain of ≥ 7% occurred in 8.0% of patients. Paliperidone ER flexibly-dosed over 6 months was well tolerated and associated with a meaningful clinical response in patients with nonacute schizophrenia who had previously been unsuccessfully treated with oral olanzapine.

  10. Crystallographic computing system JANA2006: General features

    Czech Academy of Sciences Publication Activity Database

    Petříček, Václav; Dušek, Michal; Palatinus, Lukáš

    2014-01-01

    Roč. 229, č. 5 (2014), s. 345-352 ISSN 0044-2968 R&D Projects: GA ČR(CZ) GAP204/11/0809; GA ČR(CZ) GA14-03276S Grant - others:AV ČR(CZ) Praemium Academiae Institutional support: RVO:68378271 Keywords : JANA2006 * aperiodic structures * magnetic structures * crystallographic computing Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.310, year: 2014

  11. Quantum crystallographic charge density of urea

    Directory of Open Access Journals (Sweden)

    Michael E. Wall

    2016-07-01

    Full Text Available Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the data is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. The results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.

  12. Patterns and Determinants of Treatment Seeking among Previously Untreated Psychotic Patients in Aceh Province, Indonesia: A Qualitative Study

    Directory of Open Access Journals (Sweden)

    Marthoenis Marthoenis

    2016-01-01

    Full Text Available Immediate treatment of first-episode psychosis is essential in order to achieve a positive outcome. However, Indonesian psychiatric patients often delay accessing health services, the reason for which is not yet fully understood. The current study aimed to understand patterns of treatment seeking and to reveal determinants of the delay in accessing psychiatric care among first-time user psychotic patients. Qualitative interviews were conducted with sixteen family members who accompanied the patients to a psychiatric hospital. Many families expressed beliefs that mental illness appertains to village sickness and not hospital sickness; therefore, they usually take the patients to traditional or religious healers before taking them to a health professional. They also identified various factors that potentially delay accessing psychiatric treatment: low literacy and beliefs about the cause of the illness, stigmatisation, the role of extended family, financial problems, and long distance to the psychiatric hospital. On the other hand, the family mentioned various factors related to timely help seeking, including being a well-educated family, living closer to health facilities, previous experience of successful psychotic therapy, and having more positive symptoms of psychosis. The findings call for mental health awareness campaigns in the community.

  13. Pilot Study of an Individualised Early Postpartum Intervention to Increase Physical Activity in Women with Previous Gestational Diabetes

    Directory of Open Access Journals (Sweden)

    Harold David McIntyre

    2012-01-01

    Full Text Available Optimal strategies to prevent progression towards overt diabetes in women with recent gestational diabetes remain ill defined. We report a pilot study of a convenient, home based exercise program with telephone support, suited to the early post-partum period. Twenty eight women with recent gestational diabetes were enrolled at six weeks post-partum into a 12 week randomised controlled trial of Usual Care (n=13 versus Supported Care (individualised exercise program with regular telephone support; n=15. Baseline characteristics (Mean ± SD were: Age  33±4  years; Weight 80 ± 20 kg and Body Mass Index (BMI 30.0±9.7 kg/m2. The primary outcome, planned physical activity {Median (Range}, increased by 60 (0–540 mins/week in the SC group versus 0 (0–580 mins/week in the UC group (P=0.234. Walking was the predominant physical activity. Body weight, BMI, waist circumference, % body fat, fasting glucose and insulin did not change significantly over time in either group. This intervention designed to increase physical activity in post-partum women with previous gestational diabetes proved feasible. However, no measurable improvement in metabolic or biometric parameters was observed over a three month period.

  14. Using a pregnancy decision support program for women choosing birth after a previous caesarean in Japan: A mixed methods study.

    Science.gov (United States)

    Torigoe, Ikuyo; Shorten, Allison

    2018-02-01

    Opportunities for women and providers to use decision aids and share decisions about birth after caesarean in practice are currently limited in Japan. This is despite known benefits of decision aids to support value-sensitive healthcare decisions. To explore Japanese women's decision making experiences using a decision aid program for birth choices after caesarean. A mixed methods study was conducted among 33 consenting pregnant women with previous caesarean in five obstetrics institutions located in the western part of Japan. Outcome measures included change in level of decisional conflict, change in knowledge, and preference for birth method. Semi-structured interviews examined women's decision making experiences, and qualitative data were analyzed using thematic analysis. The participants in the program experienced a statistically significant improvement in knowledge and reduction in decisional conflict about birth after caesarean. Four themes were identified in the qualitative data related to decision making: change in women's knowledge about birth choices, clarifying women's birth preference, feelings about shared decision making, and contrasting feelings after receiving information. This study confirmed potential benefits of using the decision aid program. However, uncertainty about mode of birth continued for some women immediately prior to the birth. This finding emphasized the need to identify additional ways to support women emotionally throughout the process of decision making about birth after caesarean. It was feasible to adapt the decision aid for use in clinical practice. Future research is necessary to examine its effectiveness when implemented in Japanese clinical settings. Copyright © 2017 Australian College of Midwives. Published by Elsevier Ltd. All rights reserved.

  15. Crystallographic studies evidencing the high energy tolerance to disrupting the interface disulfide bond of thioredoxin 1 from white leg shrimp Litopenaeus vannamei.

    Science.gov (United States)

    Campos-Acevedo, Adam A; Rudiño-Piñera, Enrique

    2014-12-15

    Thioredoxin (Trx) is a small 12-kDa redox protein that catalyzes the reduction of disulfide bonds in proteins from different biological systems. A recent study of the crystal structure of white leg shrimp thioredoxin 1 from Litopenaeus vannamei (LvTrx) revealed a dimeric form of the protein mediated by a covalent link through a disulfide bond between Cys73 from each monomer. In the present study, X-ray-induced damage in the catalytic and the interface disulfide bond of LvTrx was studied at atomic resolution at different transmission energies of 8% and 27%, 12.8 keV at 100 K in the beamline I-24 at Diamond Light Source. We found that at an absorbed dose of 32 MGy, the X-ray induces the cleavage of the disulfide bond of each catalytic site; however, the interface disulfide bond was cleaved at an X-ray adsorbed dose of 85 MGy; despite being the most solvent-exposed disulfide bond in LvTrx (~50 Å2). This result clearly established that the interface disulfide bond is very stable and, therefore, less susceptible to being reduced by X-rays. In fact, these studies open the possibility of the existence in solution of a dimeric LvTrx.

  16. Crystallographic Studies Evidencing the High Energy Tolerance to Disrupting the Interface Disulfide Bond of Thioredoxin 1 from White Leg Shrimp Litopenaeus vannamei

    Directory of Open Access Journals (Sweden)

    Adam A. Campos-Acevedo

    2014-12-01

    Full Text Available Thioredoxin (Trx is a small 12-kDa redox protein that catalyzes the reduction of disulfide bonds in proteins from different biological systems. A recent study of the crystal structure of white leg shrimp thioredoxin 1 from Litopenaeus vannamei (LvTrx revealed a dimeric form of the protein mediated by a covalent link through a disulfide bond between Cys73 from each monomer. In the present study, X-ray-induced damage in the catalytic and the interface disulfide bond of LvTrx was studied at atomic resolution at different transmission energies of 8% and 27%, 12.8 keV at 100 K in the beamline I-24 at Diamond Light Source. We found that at an absorbed dose of 32 MGy, the X-ray induces the cleavage of the disulfide bond of each catalytic site; however, the interface disulfide bond was cleaved at an X-ray adsorbed dose of 85 MGy; despite being the most solvent-exposed disulfide bond in LvTrx (~50 Å2. This result clearly established that the interface disulfide bond is very stable and, therefore, less susceptible to being reduced by X-rays. In fact, these studies open the possibility of the existence in solution of a dimeric LvTrx.

  17. Discovery of previously undetected intellectual disability by psychological assessment: a study of consecutively referred child and adolescent psychiatric inpatients.

    Science.gov (United States)

    Pogge, David L; Stokes, John; Buccolo, Martin L; Pappalardo, Stephen; Harvey, Philip D

    2014-07-01

    Intellectual disability is associated with an increased risk of behavioral disturbances and also complicates their treatment. Despite increases in the sophistication of medical detection of early risk for intellectual disability, there is remarkably little data about the detection of intellectual disability in cases referred for psychiatric treatment. In this study, we used a 10-year sample of 23,629 consecutive child and adolescent admissions (ages between 6 and 17) to inpatient psychiatric treatment. Eleven percent (n=2621) of these cases were referred for psychological assessment and were examined with a general measure of intellectual functioning (i.e., WISC-IV). Of these cases, 16% had Full Scale IQs below 70. Of the cases whose therapists then referred them for formal assessment of their adaptive functioning (i.e., ABAS-II) 81% were found to have composite scores below 70 as well. Only one of the cases whose Full Scale IQ was less than 70 had a referral diagnosis of intellectual disability. Cases with previously undetected intellectual disability were found to be significantly more likely to have a diagnosis of a psychotic disorder and less likely to have a diagnosis of mood disorder than cases with IQs over 70. Disruptive behavior disorder diagnoses did not differ as a function of intellectual performance. These data suggest a high rate of undetected intellectual disability in cases with a psychiatric condition serious enough to require hospitalization and this raises the possibility that many such cases may be misdiagnosed, the basis of their problems may be misconceptualized, and they may be receiving treatments that do not take into account their intellectual level. Copyright © 2014 Elsevier Ltd. All rights reserved.

  18. Use of tracer techniques for studying the influence of addition elements and crystallographic parameters on intergranular diffusion in austenitic stainless steels

    International Nuclear Information System (INIS)

    Assassa, Wafaa.

    1975-01-01

    16% chromium, 14% nickel stainless steel, austenitic at all temperatures, covers a wide field of industrial use. Its behavior was studied in order to find out more about how impurities affect the three basic elements forming the solid solution. After a review of some general properties (segregation, precipitation, migration, structure and energy of boundaries) the physico-chemical aspect of the grain boundaries was investigated. The atomic diffusion rates of the three basic elements forming the solid-solution were compared in order to evaluate their mutual kinetics and the effects of impurities such as C, Si or addition elements such as Ni were studied. The radiotracer technique was used ( 59 Fe, 51 Cr, 63 Ni). The structural aspect of the grain boundaries of this type of steel was then examined by analyzing the self-diffusion of iron in preoriented bicrystals and considering the properties of the boundaries parallel with and perpendicular to the (001) bending axis. A study was devoted to the effect of a new structural parameter, asymmetry of the grain boundaries, little analyzed in diffusion [fr

  19. Crystallographic study of the intermediate compounds SbZn, Sb{sub 3}Zn{sub 4} and Sb{sub 2}Zn{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Adjadj, Fouzia [Laboratoire des etudes Physico-chimiques des Materiaux, Departement de Physique, Faculte des Sciences, Universite de Batna, 05000 Batna (Algeria); Belbacha, El-djemai [Laboratoire des etudes Physico-chimiques des Materiaux, Departement de Physique, Faculte des Sciences, Universite de Batna, 05000 Batna (Algeria)]. E-mail: Beldjem@caramail.com; Bouharkat, Malek [Laboratoire des etudes Physico-chimiques des Materiaux, Departement de Physique, Faculte des Sciences, Universite de Batna, 05000 Batna (Algeria); Kerboub, Abdellah [Laboratoire des etudes Physico-chimiques des Materiaux, Departement de Physique, Faculte des Sciences, Universite de Batna, 05000 Batna (Algeria)

    2006-08-10

    The processes of development of semiconductor ceramics made up of bismuth, antimony and zinc often require during their preparation to know the nature of the involved phases. For that, it is always essential to refer to the diagrams of balance between phases of the binary systems or ternary. We presented in this work the study by X-rays diffraction relating to the intermediate compounds SbZn, Sb{sub 3}Zn{sub 4} and Sb{sub 2}Zn{sub 3}. The analysis by X-rays is often useful to give supplement the results of the other experimental methods.

  20. World directory of crystallographers and of other scientists employing crystallographic methods

    CERN Document Server

    Filippini, G; Hashizume, H; Torriani, I; Duax, W

    1995-01-01

    The 9th edition of the World Directory of Crystallographers and of Other Scientists Employing Crystallographic Methods, which contains 7907 entries embracing 72 countries, differs considerably from the 8th edition, published in 1990. The content has been updated, and the methods used to acquire the information presented and to produce this new edition of the Directory have involved the latest advances in technology. The Directory is now also available as a regularly updated electronic database, accessible via e-mail, Telnet, Gopher, World-Wide Web, and Mosaic. Full details are given in an Appendix to the printed edition.

  1. X-ray crystallographic studies of the extracellular domain of the first plant ATP receptor, DORN1, and the orthologous protein from Camelina sativa

    Energy Technology Data Exchange (ETDEWEB)

    Li, Zhijie; Chakraborty, Sayan; Xu, Guozhou (NCSU)

    2016-10-26

    Does not respond to nucleotides 1 (DORN1) has recently been identified as the first membrane-integral plant ATP receptor, which is required for ATP-induced calcium response, mitogen-activated protein kinase activation and defense responses inArabidopsis thaliana. In order to understand DORN1-mediated ATP sensing and signal transduction, crystallization and preliminary X-ray studies were conducted on the extracellular domain of DORN1 (atDORN1-ECD) and that of an orthologous protein,Camelina sativalectin receptor kinase I.9 (csLecRK-I.9-ECD or csI.9-ECD). A variety of deglycosylation strategies were employed to optimize the glycosylated recombinant atDORN1-ECD for crystallization. In addition, the glycosylated csI.9-ECD protein was crystallized at 291 K. X-ray diffraction data were collected at 4.6 Å resolution from a single crystal. The crystal belonged to space groupC222 orC2221, with unit-cell parametersa= 94.7,b= 191.5,c= 302.8 Å. These preliminary studies have laid the foundation for structural determination of the DORN1 and I.9 receptor proteins, which will lead to a better understanding of the perception and function of extracellular ATP in plants.

  2. Associations of obesity with newly diagnosed and previously known atopic diseases in Chinese adults: a case-control study

    OpenAIRE

    Xie, Biao; Wang, Zhiqiang; Wang, Yupeng; Liu, Meina; Wang, Yongchen

    2017-01-01

    To assess the associations of obesity with newly diagnosed and previously known atopic disorders in Chinese adults. 4,629 adults aged 18 years or older were recruited in Harbin, China. Among them, 1,114 were previously diagnosed atopic cases, 1,298 were newly diagnosed cases, and 2,217 non-atopic controls. Obesity and overweight are defined according to the criteria established by the Working Group on Obesity in China. The associations of obesity with known and newly diagnosed atopic disorder...

  3. Complex assembly, crystallization and preliminary X-ray crystallographic studies of rhesus macaque MHC Mamu-A*01 complexed with an immunodominant SIV-Gag nonapeptide

    International Nuclear Information System (INIS)

    Chu, Fuliang; Lou, Zhiyong; Gao, Bin; Bell, John I.; Rao, Zihe; Gao, George F.

    2005-01-01

    Crystallization of the first rhesus macaque MHC class I complex. Simian immunodeficiency virus (SIV) infection in rhesus macaques has been used as the best model for the study of human immunodeficiency virus (HIV) infection in humans, especially in the cytotoxic T-lymphocyte (CTL) response. However, the structure of rhesus macaque (or any other monkey model) major histocompatibility complex class I (MHC I) presenting a specific peptide (the ligand for CTL) has not yet been elucidated. Here, using in vitro refolding, the preparation of the complex of the rhesus macaque MHC I allele (Mamu-A*01) with human β 2 m and an immunodominant peptide, CTPYDINQM (Gag-CM9), derived from SIV Gag protein is reported. The complex (45 kDa) was crystallized; the crystal belongs to space group I422, with unit-cell parameters a = b = 183.8, c = 155.2 Å. The crystal contains two molecules in the asymmetric unit and diffracts X-rays to 2.8 Å resolution. The structure is being solved by molecular replacement and this is the first attempt to determined the crystal structure of a peptide–nonhuman primate MHC complex

  4. Crystallization and preliminary X-ray crystallographic studies of Rab6A′(Q72L): a GTP-locked form

    International Nuclear Information System (INIS)

    Shin, Young-Cheul; Jang, Tae-Ho; Yoon, Jong Hwan; Jeon, Ju-Hong; Park, Hyun Ho

    2012-01-01

    Rab6A′(Q72L), a constitutively active GTP-binding form of Rab6A, was purified and crystallized. The crystals were found to belong to space group P22 1 2 1 , with unit-cell parameters a = 36.84, b = 96.78, c = 109.99 Å. The crystals were obtained at 293 K and diffracted to a resolution of 1.9 Å. Rab6A, a member of the Ras superfamily of small G proteins, is involved in the regulation of vesicle trafficking, which is critical for endocytosis, cell differentiation and cell growth. Rab6A can exist in two isoforms termed Rab6A and Rab6A′. The substitution of Gln72 by Leu (Q72L) in the Rab6A family blocks GTP-hydrolysis activity, and this mutation usually causes the Rab6A protein to be in a constitutively active form. In this study, in order to understand the functional uniqueness of Rab6A′ and the molecular mechanism of the control of activity by GTP and GDP from the crystal structure, a Rab6A′(Q72L) mutant form was overexpressed in Escherichia coli with an engineered N-terminal His tag. Rab6A′(Q72L) was then purified to homogeneity and crystallized at 293 K. X-ray diffraction data were collected to a resolution of 1.9 Å from a crystal belonging to space group P22 1 2 1 with unit-cell parameters a = 36.84, b = 96.78, c = 109.99 Å. The asymmetric unit was estimated to contain two molecules

  5. Structural mimicry of the dengue virus envelope glycoprotein revealed by the crystallographic study of an idiotype-anti-idiotype Fab complex.

    Science.gov (United States)

    Wong, Yee Hwa; Goh, Boon Chong; Lim, She Yah; Teo, En Wei; Lim, Angeline P C; Dedon, Pete C; Hanson, Brendon J; MacAry, Paul A; Lescar, Julien

    2017-06-21

    A detailed understanding of the fine specificity of serotype-specific human antibodies is vital for the development and evaluation of new vaccines for pathogenic Flaviviruses such as Dengue virus (DENV) and Zika virus. In this study, we thoroughly characterize the structural footprint of an anti-idiotype antibody (E1) specific for a potent, fully human DENV serotype 1-specific antibody termed HM14c10, derived from a recovered patient. The crystal structure at a resolution of 2.5 Å of a complex between the Fab fragments of E1 and HM14c10 provides the first detailed molecular comparison of an anti-idiotype paratope specific for a human antibody with its analogous epitope- a discontinuous quaternary structure located at the surface of the viral particle that spans adjacent envelope (E) proteins. This comparison reveals that the footprints left by E1 and E on HM14c10 largely overlap, explaining why formation of the binary complexes are mutually exclusive. Structural mimicry of the DENV E epitope by the E1 combining site is achieved via the formation of numerous interactions with heavy chain CDRs of HM14c10, while fewer interactions are observed with its light chain, compared to the E protein. We show that E1 can be utilized to detect HM14c10-like antibodies in sera from patients recovered from a DENV-1 infection suggesting that this is a public (common) idiotype. These data demonstrate the utility of employing an anti-idiotype antibody to monitor a patient's specific immune responses and suggest routes for improvement of E 'mimicry' by E1 through increasing its recognition of the FabHM14c10 light chain CDRs. IMPORTANCE A chimeric yellow fever/dengue live-attenuated tetravalent vaccine is now marketed. Dengue remains a significant public health problem, because protection conferred by this vaccine is uneven against the four circulating serotypes. Reliable tools must be developed to measure the immune response of individuals exposed to DENV, either via viral infection

  6. Laparoscopy After Previous Laparotomy

    Directory of Open Access Journals (Sweden)

    Zulfo Godinjak

    2006-11-01

    Full Text Available Following the abdominal surgery, extensive adhesions often occur and they can cause difficulties during laparoscopic operations. However, previous laparotomy is not considered to be a contraindication for laparoscopy. The aim of this study is to present that an insertion of Veres needle in the region of umbilicus is a safe method for creating a pneumoperitoneum for laparoscopic operations after previous laparotomy. In the last three years, we have performed 144 laparoscopic operations in patients that previously underwent one or two laparotomies. Pathology of digestive system, genital organs, Cesarean Section or abdominal war injuries were the most common causes of previouslaparotomy. During those operations or during entering into abdominal cavity we have not experienced any complications, while in 7 patients we performed conversion to laparotomy following the diagnostic laparoscopy. In all patients an insertion of Veres needle and trocar insertion in the umbilical region was performed, namely a technique of closed laparoscopy. Not even in one patient adhesions in the region of umbilicus were found, and no abdominal organs were injured.

  7. Crystallographic study on oligonucleotide coiled-coils

    OpenAIRE

    Luchi, Daniela de

    2008-01-01

    En la presente tesis doctoral se han realizado estudios estructurales de DNA. Estudios previos han demostrado que los coiled-coils de d(ATATATATATAT) y d(ATATATATAT) tienen unos parámetros geométricos muy diferentes. El objetivo de esta tesis es aclarar las propiedades de los coiled-coils.Con esta finalidad se han estudiado por cristalografía de Rayos X oligonucleótidos con diferentes secuencias y con extremos cohesivos que fijen la geometría de los coiled-coils. Se han utilizado oligonucleót...

  8. Crystallographic Studies of the Anthrax Lethal Toxin.

    Science.gov (United States)

    1997-01-01

    Unclassified Unlimited NSN 7540-01-280-5500 Standard Form 298 (Rev. 2-89) Prescribed by ANSI Std. Z39-18 YnTC QUETJTT7 uT_(yr’t7mn 298-102 FOREWORD Opinions...text. *•Rsym = Y-Y-i I<I> - IjI /I <I>. tRiso = I I Fph - Fp I/Z IFp1. TRcullis = Y_ I IFph ± FpI - Fhc/ I X IFph ± FpI for centric reflections. ¶ R

  9. Crystallization and crystallographic studies of kallistatin

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Fang; Zhou, Aiwu; Wei, Zhenquan, E-mail: weizhq@gmail.com [Shanghai Jiaotong University School of Medicine (Room 1006, Building 2, No 280, South Chongqing Road), Shanghai 200025, People’s Republic of (China)

    2015-08-25

    The crystallization of human kallistatin in the relaxed conformation is reported. Kallistatin is a serine protease inhibitor (serpin) which specifically inhibits human tissue kallikrein; however, its inhibitory activity is inhibited by heparin. In order to elucidate the underlying mechanism, recombinant human kallistatin was prepared in Escherichia coli and the protein was crystallized by the sitting-drop vapour-diffusion method. X-ray diffraction data were collected to 1.9 Å resolution. The crystals were found to belong to space group P6{sub 1}, with unit-cell parameters a = 113.51, b = 113.51, c = 76.17 Å. Initial analysis indicated that the crystallized kallistatin was in a relaxed conformation, with its reactive-centre loop inserted in the central β-sheet.

  10. Associations of obesity with newly diagnosed and previously known atopic diseases in Chinese adults: a case-control study.

    Science.gov (United States)

    Xie, Biao; Wang, Zhiqiang; Wang, Yupeng; Liu, Meina; Wang, Yongchen

    2017-03-02

    To assess the associations of obesity with newly diagnosed and previously known atopic disorders in Chinese adults. 4,629 adults aged 18 years or older were recruited in Harbin, China. Among them, 1,114 were previously diagnosed atopic cases, 1,298 were newly diagnosed cases, and 2,217 non-atopic controls. Obesity and overweight are defined according to the criteria established by the Working Group on Obesity in China. The associations of obesity with known and newly diagnosed atopic disorders were assessed using logistic regressions. Obesity was significantly associated with known atopic disorders (adjusted OR = 2.41 (95% CI: 1.81, 3.22)). The association of obesity with newly diagnosed atopic cases was not as strong as that with known cases, and was not statistically significant (adjusted OR = 1.27 (95% CI: 0.94, 1.72)). The similar pattern was observed in different allergic diseases, gender and age stratifications. The association between overweight and atopic diseases were not significant. Obesity is strongly associated with previously diagnosed atopic cases but not so with newly diagnosed atopic cases in Chinese adults. It is likely that people with atopic disorders have a higher risk of developing obesity. Our findings are important for the management of atopic disorders and chronic disease prevention among atopic disease patients.

  11. Radioimmunotherapy with Y-90-epratuzumab in patients with previously treated B-cell lymphoma. A fractionated dose-escalation study

    International Nuclear Information System (INIS)

    Linden, O.; Cavallin-Stahl, E.; Tennvall, J.; Hindorf, C.; Olsson, T.; Strand, S.E.; Stenberg, L.; Wingardh, K.

    2002-01-01

    Aim: Fractionated RIT may improve outcome by decreasing heterogeneity in absorbed dose and by increasing therapeutic window. The humanised anti-CD22 antibody, Epratuzumab, (Immunomedics, Inc., Morris Plains, NJ) can be given repeatedly with minimal risk of neutralising Ab (HAHA), making fractionated treatment with 90 Y-labelled epratuzumab possible. Materials and Methods: Patients with previously treated B-cell lymphoma received increasing number (2-4) of weekly infusions of 90 Y-epratuzumab. Patients received either 185 MBq/m 2 per infusion (group A), or, if they had a history of high-dose chemotherapy with stem-cell rescue, 92.5 MBq/m 2 per infusion (group B). The first infusion included 150 MBq of 111 Indium for scintigraphic verification of tumour targeting and dosimetry. 1.5 mg/kg epratuzumab was administered with each infusion. The treatment could be repeated once after 3 m. Results: Of 23 patients, 16 in group A and 6 in group B were evaluable for response. The RR in group A was 62% objective response (OR) and 25% CR/CRu. One patient in group B showed OR. OR was seen in aggressive and indolent lymphoma. Response was also long-lasting and event-free survival of patients showing CR/CRu was 14 to 25+ months. In group A all seven patient, receiving three infusions, showed less than grade 3 platelet and neutrophil toxicity, except for two patients suffering grade 3 neutropenia. Of five patients with 4 weekly infusions there were two patients with dose-limiting haematological toxicity (DLT), both recently treated with high dose cytosar before RIT. With criteria used the maximal tolerated dose was three infusions 185 MBq/m 2 . In group B no patient suffered DLT and one patient exhibited OR. Seven patients were retreated after 3 months with minor toxicity, but improvement in OR in two cases. No patient has developed HAHA. CD22 expression on tumour cells, as assessed by flow cytometry, is available in 18 of 22 patients. In group A, seven of eight patients with

  12. The effect of silicon crystallographic orientation on the formation of silicon nanoclusters during anodic electrochemical etching

    International Nuclear Information System (INIS)

    Timokhov, D. F.; Timokhov, F. P.

    2009-01-01

    Possible ways for increasing the photoluminescence quantum yield of porous silicon layers have been investigated. The effect of the anodization parameters on the photoluminescence properties for porous silicon layers formed on silicon substrates with different crystallographic orientations was studied. The average diameters for silicon nanoclusters are calculated from the photoluminescence spectra of porous silicon. The influence of the substrate crystallographic orientation on the photoluminescence quantum yield of porous silicon is revealed. A model explaining the effect of the substrate orientation on the photoluminescence properties for the porous silicon layers formed by anode electrochemical etching is proposed.

  13. Magnetic anisotropy induced by crystallographic orientation and morphological alignment in directionally-solidified eutectic Mn-Sb alloy

    International Nuclear Information System (INIS)

    Lou, Chang-Sheng; Liu, Tie; Dong, Meng; Wu, Chun; Shao, Jian-Guo; Wang, Qiang

    2017-01-01

    The influences of the crystallographic orientation and morphological alignment upon the magnetic anisotropic behavior of polycrystalline materials were investigated. Microstructures obtained in eutectic Mn-Sb alloys via directional solidification simultaneously displayed crystallographic orientation and morphological alignment. Both the crystallographic orientation and the morphological alignment were able to induce magnetic anisotropy in the alloys, wherein the influence of the crystallographic orientation and the morphological alignment upon the magnetic anisotropic behavior of the alloys strongly depended upon their directions and exhibited either mutual promotion or competition. These findings may provide useful guidance for the fabrication design of functional magnetic materials. - Highlights: • We study effects of orientation in crystal and morphology on magnetic anisotropy. • Both orientation in crystal and morphology can induce magnetic anisotropy. • Their effects depend on direction and exhibit either mutual promotion or competition.

  14. A comparative crystallographic analysis of the tetragonal-to-monoclinic transformation in the yttria-zirconia system

    Science.gov (United States)

    Navruz, N.

    2008-06-01

    The various requirements for effective transformation toughening cannot be predicted without a detailed understanding of the crystallography of the martensitic transformation. In this connection, a comparative crystallographic analysis for four pairs of lattice-correspondence variants in the yttria-zirconia system has been performed on the basis of infinitesimal-deformation (ID) approach and Wechsler-Lieberman-Read (WLR) crystallographic theory. A comparison of the crystallographic features obtained from these two theories was made. In order to verify the applicability of the two theories to this transformation, the calculated results were also compared with the experimental data available. The present study shows that the predictions of both the ID approach and the WLR crystallographic theory can provide data necessary for the model of transformation toughening and act as a guideline for the experimental work in the yttria-zirconia system.

  15. Study of the crystallographic and magnetic properties of cubic manganite spinels NiMn{sub 2}O{sub 4}; Etude des proprietes cristallographiques et magnetiques des manganites spinelles cubiques NiMn{sub 2}O{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Boucher, B. [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1969-07-01

    We study the variation of the crystallographic properties (inversion degree, position parameters and short range order) of the cubic spinel Mn{sub {nu}}Ni{sub 1-{nu}}[Mn{sub 2{nu}}Ni{sub {nu}}]O{sub 4}, as a function of the thermal treatment applied to the sample. {nu} lies between 0. 74 and 0. 93; the slower the sample is cooled the more inverse it is. We show, in a molecular field theory, that a system of three magnetic sublattices can afford a 'star' configuration. We establish the conditions of stability of such a structure and its evolution as a function of temperature is foreseen. Neutron diffraction measurements show that the magnetic structure of NiMn{sub 2}O{sub 4} at 4.2 K is a 'star' configuration and that with increasing temperature it becomes a collinear structure in agreement with the theory. Furthermore, we find an anomaly in the value of specific heat at the transition temperature between 'star' and collinear structures. (author) [French] On etudie la variation des proprietes cristallographiques (inversion, parametre de position, ordre a courte distance) du spinelle cubique Mn{sub {nu}}Ni{sub 1-{nu}}[Mn{sub 2{nu}}Ni{sub {nu}}]O{sub 4}, en fonction du traitement thermique que subit l'echantillon, {nu} est compris entre 0,74 et 0,93; plus le corps est refroidi lentement, plus il est inverse. On montre, dans le cadre d'une theorie de champ moleculaire, qu'un systeme a trois sous-reseaux magnetiques peut presenter une configuration en ''etoile''. On etablit les conditions de stabilite d'une telle structure et on prevoit son evolution en fonction de la temperature. Les mesures de diffraction de neutrons montrent que la structure magnetique de NiMn{sub 2}O{sub 4} a 4,2 K est du type ''en etoile'' et qu'elle evolue en fonction de la temperature vers une structure colineaire comme le prevoit la theorie. De plus on observe une anomalie de chaleur specifique a la

  16. Evaluation of a rapid dipstick (Crystal VC for the diagnosis of cholera in Zanzibar and a comparison with previous studies.

    Directory of Open Access Journals (Sweden)

    Benedikt Ley

    Full Text Available The gold standard for the diagnosis of cholera is stool culture, but this requires laboratory facilities and takes at least 24 hours. A rapid diagnostic test (RDT that can be used by minimally trained staff at treatment centers could potentially improve the reporting and management of cholera outbreaks.We evaluated the Crystal VC™ RDT under field conditions in Zanzibar in 2009. Patients presenting to treatment centers with watery diarrhea provided a stool sample for rapid diagnostic testing. Results were compared to stool culture performed in a reference laboratory. We assessed the overall performance of the RDT and evaluated whether previous intake of antibiotics, intravenous fluids, location of testing, and skill level of the technician affected the RDT results.We included stool samples from 624 patients. Compared to culture, the overall sensitivity of the RDT was 93.1% (95%CI: 88.7 to 96.2%, specificity was 49.2% (95%CI: 44.3 to 54.1%, the positive predictive value was 47.0% (95%CI: 42.1 to 52.0% and the negative predictive value was 93.6% (95%CI: 89.6 to 96.5%. The overall false positivity rate was 50.8% (213/419; fieldworkers frequently misread very faint test lines as positive.The observed sensitivity of the Crystal VC RDT evaluated was similar compared to earlier versions, while specificity was poorer. The current version of the RDT could potentially be used as a screening tool in the field. Because of the high proportion of false positive results when field workers test stool specimens, positive results will need to be confirmed with stool culture.

  17. XTAL system of crystallographic programs: programmer's manual

    International Nuclear Information System (INIS)

    Hall, S.R.; Stewart, J.M.; Norden, A.P.; Munn, R.J.; Freer, S.T.

    1980-02-01

    This document establishes the basis for collaborative writing of transportable computer programs for x-ray crystallography. The concepts and general-purpose utility subroutines described here can be readily adapted to other scientific calculations. The complete system of crystallographic programs and subroutines is called XTAL and replaces the XRAY (6,7,8) system of programs. The coding language for the XTAL system is RATMAC (5). The XTAL system of programs contains routines for controlling execution of application programs. In this sense it forms a suboperating system that presents the same computational environment to the user and programmer irrespective of the operating system in use at a particular installation. These control routines replace all FORTRAN I/O code, supply character reading and writing, supply binary file reading and writing, serve as a support library for applications programs, and provide for interprogram communication

  18. PREVIOUS SECOND TRIMESTER ABORTION

    African Journals Online (AJOL)

    PNLC

    PREVIOUS SECOND TRIMESTER ABORTION: A risk factor for third trimester uterine rupture in three ... for accurate diagnosis of uterine rupture. KEY WORDS: Induced second trimester abortion - Previous uterine surgery - Uterine rupture. ..... scarred uterus during second trimester misoprostol- induced labour for a missed ...

  19. Studies in iodine metabolism: 33 year summary, 1948-1979 (as previously submitted) with appendix, 1979-1982

    International Nuclear Information System (INIS)

    Middlesworth, L.V.

    1982-01-01

    The results of research into iodine metabolism from 1948 to 1982 are summarized. Study areas included the monitoring of iodine 131 from fallout in the thyroid glands of cattle and humans, the biological functions and metabolism of thyroid hormones, and methods to reduce the retention of radioiodine in the thyroid

  20. Crystallographic Analysis of Nucleation at Hardness Indentations in High-Purity Aluminum

    DEFF Research Database (Denmark)

    Xu, Chaoling; Zhang, Yubin; Lin, Fengxiang

    2016-01-01

    Nucleation at Vickers hardness indentations has been studied in high-purity aluminum cold-rolled 12 pct. Electron channeling contrast was used to measure the size of the indentations and to detect nuclei, while electron backscattering diffraction was used to determine crystallographic orientation...

  1. Discovery of novel inhibitors for DHODH via virtual screening and X-ray crystallographic structures

    Energy Technology Data Exchange (ETDEWEB)

    McLean, Larry R.; Zhang, Ying; Degnen, William; Peppard, Jane; Cabel, Dasha; Zou, Chao; Tsay, Joseph T.; Subramaniam, Arun; Vaz, Roy J.; Li, Yi (Sanofi)

    2010-10-28

    Amino-benzoic acid derivatives 1-4 were found to be inhibitors for DHODH by virtual screening, biochemical, and X-ray crystallographic studies. X-ray structures showed that 1 and 2 bind to DHODH as predicted by virtual screening, but 3 and 4 were found to be structurally different from the corresponding compounds initially identified by virtual screening.

  2. Interpretation of quantitative crystallographic texture in copper electrodeposits on amorphous substrates

    DEFF Research Database (Denmark)

    Pantleon, Karen; Jensen, Jens Arne Dahl; Somers, Marcel A. J.

    2004-01-01

    Crystallographic texture and morphology in Cu electrodeposits was studied in relation to the current density and the content of the organic levelling additive 3-mercapto-1-propanesulfonate. The substrate onto which Cu was electrodeposited consisted of amorphous Ni-P in order to allow substrate...

  3. Fever-Induced Brugada Syndrome Is More Common Than Previously Suspected: A Cross-Sectional Study from an Endemic Area.

    Science.gov (United States)

    Rattanawong, Pattara; Vutthikraivit, Wasawat; Charoensri, Attawit; Jongraksak, Tanawat; Prombandankul, Awapa; Kanjanahattakij, Napatt; Rungaramsin, Sakda; Wisaratapong, Treechada; Ngarmukos, Tachapong

    2016-03-01

    Brugada syndrome (BrS) is defined as presenting of type-1 Brugada pattern (BrP). BrS can also be induced by fever. This study demonstrated a highest prevalence of fever-induced BrS ever reported. During May 2014, febrile (oral temperature ≥ 38 °C) and nonfebrile patients underwent standard and high leads (V1 and V2 at 2nd intercostal space) electrocardiogram. Risk factor and cardiac symptoms were recorded. Patients with a persistent of type-1 BrP after fever had subsided were excluded. The prevalence of BrS, type-2 BrP and early repolarization pattern (ERP) were demonstrated. A total of 401 patients, 152 febrile, and 249 nonfebrile, were evaluated. BrS was identified in six febrile patients (five males and one female) and two males in nonfebrile patients. The study demonstrated higher prevalence of BrS in febrile group compared to nonfebrile group (4.0% vs 0.8%, respectively, P = 0.037). Among fever-induced BrS patients, three patients (50.0%) experienced cardiac symptoms before and at the time of presentation and two patients (33.3%) had history of first-degree relative sudden death. No ventricular arrhythmia was observed. All of type-1 BrP disappeared after fever had subsided. We found no difference in prevalence of type-2 BrP in febrile and nonfebrile group (2.0% vs 2.8%, respectively, P > 0.05) as well as ERP (3.3% vs 6.4%, respectively, P > 0.05). Our study showed a highest prevalence of fever induced BrS ever reported. A larger study of prevalence, risk stratification, genetic test and management of fever-induced BrS should be done, especially in an endemic area. © 2015, Wiley Periodicals, Inc.

  4. Venlafaxine extended release versus conventional antidepressants in the remission of depressive disorders after previous antidepressant failure: ARGOS study.

    Science.gov (United States)

    Baldomero, E Baca; Ubago, J Giner; Cercós, C Leal; Ruiloba, J Vallejo; Calvo, C García; López, R Prieto

    2005-01-01

    Serotonin-norepinephrine reuptake inhibitors (SNRIs) may be used as an alternative treatment for depressed patients who do not tolerate or respond adequately to treatment with a conventional antidepressant. This randomized, open-label, multicenter study compared the effectiveness of the SNRI venlafaxine extended release (VXR) with that of conventional antidepressants (CA) in patients who were referred to an outpatient psychiatric specialty care setting for treatment after failure to tolerate or respond to at least 4 weeks of treatment with a CA in a primary care setting. Patients with a Hamilton Depression Rating Scale (HAM-D17) score > or =17 were randomly assigned to treatment with an alternative CA or VXR. Remission was defined as a score < or =7 on the HAM-D17. Efficacy analyses were carried out on 3,097 patients from the intent-to-treat (ITT) population (1,632 VXR; 1,465 CA). The antidepressants prescribed most frequently in the CA group were paroxetine (21.3%), citalopram (20.1%), sertraline (19.1%), fluoxetine (17.0%), and mirtazapine (7.9%). After 24 weeks of treatment, the VXR group demonstrated a significantly higher remission rate than did the CA group (59.3% VXR; 51.5% CA; P<.0001; odds ratio: 1.37; 95% CI: 1.19-1.58; P<.01). Despite the limitations of the open design, the results of this study suggest that venlafaxine extended release may be more effective than the conventional antidepressants used in this study when treating depressed patients who do not tolerate or respond adequately to treatment with a conventional antidepressant.

  5. CHRONOVAC VOYAGEUR: A study of the immune response to yellow fever vaccine among infants previously immunized against measles.

    Science.gov (United States)

    Goujon, Catherine; Gougeon, Marie-Lise; Tondeur, Laura; Poirier, Béatrice; Seffer, Valérie; Desprès, Philippe; Consigny, Paul-Henri; Vray, Muriel

    2017-10-27

    For administration of multiple live attenuated vaccines, the Advisory Committee on Immunization Practices recommends either simultaneous immunization or period of at least 28days between vaccines, due to a possible reduction in the immune response to either vaccine. The main objective of this study was to compare the immune response to measles (alone or combined with mumps and rubella) and yellow fever vaccines among infants aged 6-24months living in a yellow fever non-endemic country who had receivedmeasles and yellow fever vaccines before travelling to a yellow fever endemic area. A retrospective, multicenter case-control study was carried out in 7 travel clinics in the Paris area from February 1st 2011 to march 31, 2015. Cases were defined as infants immunized with the yellow fever vaccine and with the measles vaccine, either alone or in combination with mumps and rubella vaccine, with a period of 1-27days between each immunization. For each case, two controls were matched based on sex and age: a first control group (control 1) was defined as infants having received the measles vaccine and the yellow fever vaccine simultaneously; a second control group (control 2) was defined as infants who had a period of more than 27days between receiving the measles vaccine and yellow fever vaccine. The primary endpoint of the study was the percentage of infants with protective immunity against yellow fever, measured by the titer of neutralizing antibodies in a venous blood sample. One hundred and thirty-one infants were included in the study (62 cases, 50 infants in control 1 and 19 infants in control 2). Of these, 127 (96%) were shown to have a protective titer of yellow fever antibodies. All 4 infants without a protective titer of yellow fever antibodies were part of control group 1. The measles vaccine, alone or combined with mumps and rubella vaccines, appears to have no influence on humoral immune response to the yellow fever vaccine when administered between 1 and 27

  6. Self-shielding effects in burnup of Gd used as burnable absorber. Previous studies on its experimental verification

    International Nuclear Information System (INIS)

    Abbate, Maximo J.; Sbaffoni, Maria M.

    2003-01-01

    Continuing with the domestic 'Burnable Absorbers Research Plan' studies were done to estimate self-shielding effects during Gd 2 O 3 burnup as burnable absorber included in fuel pins of a CAREM geometry. In this way, its burnup was calculated without and with self-shielding. For the second case, were obtained values depending on internal pin radius and the effective one for the homogenized pin. For Gd 157, the burnup corresponding to the first case resulted 52.6 % and of 1.23 % for the effective one. That shows the magnitude of the effects under study. Considering that is necessary to perform one experimental verification, also are presented calculational results for the case to irradiate a pellet containing UO 2 (natural) and 8 wt % of Gd 2 O 3 , as a function of cooling time, that include: measurable isotopes concentrations, expected activities, and photon spectra for conditions able to be compared with bidimensional calculations with self-shielding. The irradiation time was supposed 30 dpp using RA-3 reactor at 10 MW. (author)

  7. A genome-wide association study confirms previously reported loci for type 2 diabetes in Han Chinese.

    Directory of Open Access Journals (Sweden)

    Bin Cui

    Full Text Available BACKGROUND: Genome-wide association study (GWAS has identified more than 30 loci associated with type 2 diabetes (T2D in Caucasians. However, genomic understanding of T2D in Asians, especially Han Chinese, is still limited. METHODS AND PRINCIPAL FINDINGS: A two-stage GWAS was performed in Han Chinese from Mainland China. The discovery stage included 793 T2D cases and 806 healthy controls genotyped using Illumina Human 660- and 610-Quad BeadChips; and the replication stage included two independent case-control populations (a total of 4445 T2D cases and 4458 controls genotyped using TaqMan assay. We validated the associations of KCNQ1 (rs163182, p = 2.085×10(-17, OR 1.28 and C2CD4A/B (rs1370176, p = 3.677×10(-4, OR 1.124; rs1436953, p = 7.753×10(-6, OR 1.141; rs7172432, p = 4.001×10(-5, OR 1.134 in Han Chinese. CONCLUSIONS AND SIGNIFICANCE: Our study represents the first GWAS of T2D with both discovery and replication sample sets recruited from Han Chinese men and women residing in Mainland China. We confirmed the associations of KCNQ1 and C2CD4A/B with T2D, with the latter for the first time being examined in Han Chinese. Arguably, eight more independent loci were replicated in our GWAS.

  8. Comparative study of a novel application of automated HR HPV assay and stability in a previously untested Preservative media.

    Science.gov (United States)

    Morel, Mike E; McBride, Simon E; Gomez, Maria P

    2017-12-01

    The suitability and stability of cervical cells in Novaprep media (NHQ) for certain HPV assays is unknown. We evaluated the accuracy of an automated HPV assay (Abbott RealTime HR HPV) for cervical cells prepared in NHQ and NHQ with a pre-treatment to mimic a worst case clinical use, compared to the assay manufacturers media; repeatability and reproducibility of HPV results and the stability of detectable HPV in NHQ over time compared to CE marked liquid based cytology preservatives. Cell lines were used to simulate patient samples. Cells stored in NHQ produced accurate, repeatable and reproducible results. Stability in NHQ was comparable to the best performing LBC, with at least 7 months' stability at 18-25°C, 2-8°C, -20°C and -80°C; and at least 3 months' stability at 40°C. Similar results were obtained for pre-treated NHQ except only 3.5 months' stability at 18-25°C. Cell line samples in all media and concentrations tested were detected appropriately by the assay. Based on this first stage validation analytical study, cervical cells stored in NHQ are suitable for the Realtime HPV assay. There should be no reservations for inclusion of NHQ in any further validation and clinical performance evaluation of this assay. Copyright © 2017 The Authors. Published by Elsevier B.V. All rights reserved.

  9. A prototype chopper for synchrotron time-resolved crystallographic measurements

    International Nuclear Information System (INIS)

    Husheer, S. L. G.; Cole, J. M.; D'Almeida, T.; Teat, S. J.

    2010-01-01

    A mechanical x-ray chopper has been designed to perform microsecond time-resolved crystallographic studies at the DIAMOND synchrotron I19 beamline. It consists of two asymmetric absorbers rotating synchronously at frequencies from 0 to 50 Hz in the same direction around a rotation axis that is parallel to the x-ray beam. The duration of the x-ray pulses produced by the chopper is determined by the relative phase between the two blades, which can be adjusted. The chopper system presented in this paper offers a time resolution suitable for conducting in situ experiments that afford the crystal structure of materials while in their transient (>10 μs) photoactivated excited states.

  10. Knowledge of stroke risk factors among primary care patients with previous stroke or TIA: a questionnaire study

    Directory of Open Access Journals (Sweden)

    Strender Lars-Erik

    2010-06-01

    Full Text Available Abstract Background Survivers of stroke or transient ischaemic attacks (TIA are at risk of new vascular events. Our objective was to study primary health care patients with stroke/TIA regarding their knowledge about risk factors for having a new event of stroke/TIA, possible associations between patient characteristics and patients' knowledge about risk factors, and patients' knowledge about their preventive treatment for stroke/TIA. Methods A questionnaire was distributed to 240 patients with stroke/TIA diagnoses, and 182 patients (76% responded. We asked 13 questions about diseases/conditions and lifestyle factors known to be risk factors and four questions regarding other diseases/conditions ("distractors". The patients were also asked whether they considered each disease/condition to be one of their own. Additional questions concerned the patients' social and functional status and their drug use. The t-test was used for continuous variables, chi-square test for categorical variables, and a regression model with variables influencing patient knowledge was created. Results Hypertension, hyperlipidemia and smoking were identified as risk factors by nearly 90% of patients, and atrial fibrillation and diabetes by less than 50%. Few patients considered the distractors as stroke/TIA risk factors (3-6%. Patients with a family history of cardiovascular disease, and patients diagnosed with carotid stenosis, atrial fibrillation or diabetes, knew these were stroke/TIA risk factors to a greater extent than patients without these conditions. Atrial fibrillation or a family history of cardiovascular disease was associated with better knowledge about risk factors, and higher age, cerebral haemorrhage and living alone with poorer knowledge. Only 56% of those taking anticoagulant drugs considered this as intended for prevention, while 48% of those taking platelet aggregation inhibitors thought this was for prevention. Conclusions Knowledge about hypertension

  11. Ocean acidification reduces the crystallographic control in juvenile mussel shells.

    Science.gov (United States)

    Fitzer, Susan C; Cusack, Maggie; Phoenix, Vernon R; Kamenos, Nicholas A

    2014-10-01

    Global climate change threatens the oceans as anthropogenic carbon dioxide causes ocean acidification and reduced carbonate saturation. Future projections indicate under saturation of aragonite, and potentially calcite, in the oceans by 2100. Calcifying organisms are those most at risk from such ocean acidification, as carbonate is vital in the biomineralisation of their calcium carbonate protective shells. This study highlights the importance of multi-generational studies to investigate how marine organisms can potentially adapt to future projected global climate change. Mytilus edulis is an economically important marine calcifier vulnerable to decreasing carbonate saturation as their shells comprise two calcium carbonate polymorphs: aragonite and calcite. M. edulis specimens were cultured under current and projected pCO2 (380, 550, 750 and 1000μatm), following 6months of experimental culture, adults produced second generation juvenile mussels. Juvenile mussel shells were examined for structural and crystallographic orientation of aragonite and calcite. At 1000μatm pCO2, juvenile mussels spawned and grown under this high pCO2 do not produce aragonite which is more vulnerable to carbonate under-saturation than calcite. Calcite and aragonite were produced at 380, 550 and 750μatm pCO2. Electron back scatter diffraction analyses reveal less constraint in crystallographic orientation with increased pCO2. Shell formation is maintained, although the nacre crystals appear corroded and crystals are not so closely layered together. The differences in ultrastructure and crystallography in shells formed by juveniles spawned from adults in high pCO2 conditions may prove instrumental in their ability to survive ocean acidification. Copyright © 2014 Elsevier Inc. All rights reserved.

  12. Synthesis and X-Ray Crystallographic Characterisation of Frustum-Shaped Ligated [Cu18 H16 (DPPE)6 ]2+ and [Cu16 H14 (DPPA)6 ]2+ Nanoclusters and Studies on Their H2 Evolution Reactions.

    Science.gov (United States)

    Li, Jiaye; Ma, Howard Z; Reid, Gavin E; Edwards, Alison J; Hong, Yuning; White, Jonathan M; Mulder, Roger J; O'Hair, Richard A J

    2018-02-09

    We report new structural motifs for Cu nanoclusters that conceptually represent seed crystals for large face-centred cubic (FCC) crystal growth. Kinetically controlled syntheses, high resolution mass spectrometry experiments for determination of the dication formulae and crystallographic characterisation were carried out for [Cu 18 H 16 (DPPE) 6 ][BF 4 ][Cl] (DPPE=bis(diphenylphosphino)ethane) and [Cu 16 H 14 (DPPA) 6 ][(BF 4 ) 2 ] (DPPA=bis(diphenylphosphino)amine) polyhydrido nanoclusters, which feature the unprecedented bifrustum and frustum metal-core architecture in metal nanoclusters. The Cu 18 nanocluster contains two Cu 9 frustum cupolae and the Cu 16 nanocluster has one Cu 9 frustum cupola and a Cu 7 distorted hexagonal-shape base. Gas-phase experiments revealed that both Cu 18 H 16 and Cu 16 H 14 cores can spontaneously release H 2 upon removal of one bisphosphine capping ligand. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Irradiation and lithium presence influence on the crystallographic nature of zirconia in the framework of PWR zircaloy 4 fuel cladding corrosion study; Influence de l'irradiation et de la presence du lithium sur la nature cristallographique de la zircone dans le cadre de l'etude de la corrosion du zircaloy 4 en milieu reacteur a eau pressurisee

    Energy Technology Data Exchange (ETDEWEB)

    Gibert, C

    1999-07-01

    The-increasing deterioration of the initially protective zirconia layer is one of the hypotheses which can explain the impairment with time of PWR fuel cladding corrosion. This deterioration could be worsened by irradiation or lithium presence in the oxidizing medium. The aim of this thesis was to underline the influence of those two parameters on zirconia crystallographic nature. We first studied the impact of ionic irradiation on pure, powdery, monoclinic zirconia and oxidation formed zirconia, mainly with X-ray diffraction and Raman microscopy. The high or low energy particles used (Kr{sup n+-}, Ar{sup n+}) respectively favored electronic or atomic defaults production. The crystallographic analyses showed that these irradiation have a significant effect on zirconia by inducing nucleation or growth of tetragonal phase. The extent depends on sample nature and particles energy. In all cases, phase transformation is correlated with crystalline parameters, grain size and especially micro-stress changes. The results are consistent with those obtained with 1 to 5 cycles PWR claddings. Therefore, the corrosion acceleration observed in reactor can partly be explained by the stress fields appearance under irradiation, which is particularly detrimental to zirconia layer cohesion. Last, we have underlined that the presence of considerable amounts of lithium in the oxidizing medium ((> 700 ppm) induces the disappearance of the tetragonal zirconia located at the metal/oxide interface and the appearance of a porosity of the dense under layer, which looses its protectiveness. (author)

  14. Polychlorinated biphenyl exposure, diabetes and endogenous hormones: a cross-sectional study in men previously employed at a capacitor manufacturing plant.

    Science.gov (United States)

    Persky, Victoria; Piorkowski, Julie; Turyk, Mary; Freels, Sally; Chatterton, Robert; Dimos, John; Bradlow, H Leon; Chary, Lin Kaatz; Burse, Virlyn; Unterman, Terry; Sepkovic, Daniel W; McCann, Kenneth

    2012-08-29

    Studies have shown associations of diabetes and endogenous hormones with exposure to a wide variety of organochlorines. We have previously reported positive associations of polychlorinated biphenyls (PCBs) and inverse associations of selected steroid hormones with diabetes in postmenopausal women previously employed in a capacitor manufacturing plant. This paper examines associations of PCBs with diabetes and endogenous hormones in 63 men previously employed at the same plant who in 1996 underwent surveys of their exposure and medical history and collection of bloods and urine for measurements of PCBs, lipids, liver function, hematologic markers and endogenous hormones. PCB exposure was positively associated with diabetes and age and inversely associated with thyroid stimulating hormone and triiodothyronine-uptake. History of diabetes was significantly related to total PCBs and all PCB functional groupings, but not to quarters worked and job score, after control for potential confounders. None of the exposures were related to insulin resistance (HOMA-IR) in non-diabetic men. Associations of PCBs with specific endogenous hormones differ in some respects from previous findings in postmenopausal women employed at the capacitor plant. Results from this study, however, do confirm previous reports relating PCB exposure to diabetes and suggest that these associations are not mediated by measured endogenous hormones.

  15. Study of some physical aspects previous to design of an exponential experiment; Estudio de algunos aspectos fisicos previos al diseno de una experiencia exponencial

    Energy Technology Data Exchange (ETDEWEB)

    Caro, R.; Francisco, J. L. de

    1961-07-01

    This report presents the theoretical study of some physical aspects previous to the design of an exponential facility. The are: Fast and slow flux distribution in the multiplicative medium and in the thermal column, slowing down in the thermal column, geometrical distribution and minimum needed intensity of sources access channels and perturbations produced by possible variations in its position and intensity. (Author) 4 refs.

  16. Quantifying the influence of previously burned areas on suppression effectiveness and avoided exposure: A case study of the Las Conchas Fire

    Science.gov (United States)

    Matthew P. Thompson; Patrick Freeborn; Jon D. Rieck; Dave Calkin; Julie W. Gilbertson-Day; Mark A. Cochrane; Michael S. Hand

    2016-01-01

    We present a case study of the Las Conchas Fire (2011) to explore the role of previously burned areas (wildfires and prescribed fires) on suppression effectiveness and avoided exposure. Methodological innovations include characterisation of the joint dynamics of fire growth and suppression activities, development of a fire line effectiveness framework, and...

  17. Perturbation of lipids and glucose metabolism associated with previous 2,4-D exposure: a cross-sectional study of NHANES III data, 1988-1994

    Science.gov (United States)

    Background Results from previous population studies showed that mortality rates from acute myocardial infarction and type-2 diabetes during the 1980s and 1990s in rural, agricultural counties of Minnesota, Montana, North and South Dakota, were higher in counties with a higher le...

  18. A cross-sectional study of tuberculosis drug resistance among previously treated patients in a tertiary hospital in Accra, Ghana: public health implications of standardized regimens.

    Science.gov (United States)

    Forson, Audrey; Kwara, Awewura; Kudzawu, Samuel; Omari, Michael; Otu, Jacob; Gehre, Florian; de Jong, Bouke; Antonio, Martin

    2018-04-02

    Mycobacterium tuberculosis drug resistance is a major challenge to the use of standardized regimens for tuberculosis (TB) therapy, especially among previously treated patients. We aimed to investigate the frequency and pattern of drug resistance among previously treated patients with smear-positive pulmonary tuberculosis at the Korle-Bu Teaching Hospital Chest Clinic, Accra. This was a cross-sectional survey of mycobacterial isolates from previously treated patients referred to the Chest Clinic Laboratory between October 2010 and October 2013. The Bactec MGIT 960 system for mycobactrerial culture and drug sensitivity testing (DST) was used for sputum culture of AFB smear-positive patients with relapse, treatment failure, failure of smear conversion, or default. Descriptive statistics were used to summarize patient characteristics, and frequency and patterns of drug resistance. A total of 112 isolates were studied out of 155 from previously treated patients. Twenty contaminated (12.9%) and 23 non-viable isolates (14.8%) were excluded. Of the 112 studied isolates, 53 (47.3%) were pan-sensitive to all first-line drugs tested Any resistance (mono and poly resistance) to isoniazid was found in 44 isolates (39.3%) and any resistance to streptomycin in 43 (38.4%). Thirty-one (27.7%) were MDR-TB. Eleven (35.5%) out of 31 MDR-TB isolates were pre-XDR. MDR-TB isolates were more likely than non-MDR isolates to have streptomycin and ethambutol resistance. The main findings of this study were the high prevalence of MDR-TB and streptomycin resistance among previously treated TB patients, as well as a high prevalence of pre-XDR-TB among the MDR-TB patients, which suggest that first-line and second-line DST is essential to aid the design of effective regimens for these groups of patients in Ghana.

  19. The impact of smoking and previous periodontal disease on peri-implant microbiota and health: a retrospective study up to 7-year follow-up.

    Science.gov (United States)

    Quaranta, Alessandro; Assenza, Bartolomeo; D'Isidoro, Orlando; Profili, Fabia; Polimeni, Antonella; Vozza, Iole

    2015-01-01

    To evaluate the impact of smoking and previous periodontal disease on peri-implant microbiota and health in medium to long-term maintained patients. A retrospective evaluation of partial edentulous patients restored with dental implants and enrolled in a regular supportive therapy was performed. Inclusion criteria were: medium to long-term periodontal and implant maintenance (at least 5 years), a minimum of 2 implants placed in each patient, absence of systemic diseases that may affect osseointegration. 30 implants in 15 patients were included in the study. Subjects were divided in smokers or non-smokers and between patients previously affected by periodontal disease and periodontally healthy. Peri-implant and periodontal parameters were assessed (PD,BoP, mPI). Microbiological samples were collected around implant and an adjacent tooth. Real- Time Polymerase Chain Reaction (RT-PCR) analysis was performed. In all the three groups no differences in bacterial counts between dental and implant sites were observed. Non smoker, healthy patients: healthy clinical parameters, significant counts of spirochetes in isolated patients. Non smokers with previous periodontal disease: occasional positive BoP values, significant high counts of pathogenic bacteria. Smokers with previous periodontal disease: clinical signs of inflammation including deep pockets and slight bone resorption, significant counts of pathogenic bacteria. Over a follow-up of 5 to 7 years, it is possible to state that the absence of smoking habit and previous periodontal disease positively influences the peri-implant microbiological and clinical conditions in partial edentulous patients restored with dental implants and enrolled in a strict regular supportive therapy.

  20. Influence of Carbon Content on the Crystallographic Structure of Boron Carbide Films

    OpenAIRE

    Conde, O.; Silvestre, A. J.; Oliveira, J. C.

    2002-01-01

    Boron carbide thin films were synthesised by laser-assisted chemical vapour deposition (LCVD), using a CO2 laser beam and boron trichloride and methane as precursors. Boron and carbon contents were measured by electron probe microanalysis (EPMA). Microstructural analysis was carried out by Raman microspectroscopy and glancing incidence X-ray diffraction (GIXRD) was used to study the crystallographic structure and to determine the lattice parameters of the polycrystalline films. The rhombohedr...

  1. Shape effect related to crystallographic orientation of deformation behavior in copper crystals

    International Nuclear Information System (INIS)

    Kim, K.H.; Chang, C.H.; Koo, Y.M.; MacDowell, A.A.

    1999-01-01

    The deformation behavior of pure copper single crystals has been investigated by scanning electron microscopy and synchrotron radiation using the in situ reflection Laue method. Two types of samples with the same orientation of tensile axes, but with different crystallographic orientations in the directions of the width and thickness of the samples, have been studied. They showed different characteristics of deformation behavior, such as the activated slip systems, the movement of the tensile axis, and the mode of fracture

  2. Correlating Atom Probe Crystallographic Measurements with Transmission Kikuchi Diffraction Data.

    Science.gov (United States)

    Breen, Andrew J; Babinsky, Katharina; Day, Alec C; Eder, K; Oakman, Connor J; Trimby, Patrick W; Primig, Sophie; Cairney, Julie M; Ringer, Simon P

    2017-04-01

    Correlative microscopy approaches offer synergistic solutions to many research problems. One such combination, that has been studied in limited detail, is the use of atom probe tomography (APT) and transmission Kikuchi diffraction (TKD) on the same tip specimen. By combining these two powerful microscopy techniques, the microstructure of important engineering alloys can be studied in greater detail. For the first time, the accuracy of crystallographic measurements made using APT will be independently verified using TKD. Experimental data from two atom probe tips, one a nanocrystalline Al-0.5Ag alloy specimen collected on a straight flight-path atom probe and the other a high purity Mo specimen collected on a reflectron-fitted instrument, will be compared. We find that the average minimum misorientation angle, calculated from calibrated atom probe reconstructions with two different pole combinations, deviate 0.7° and 1.4°, respectively, from the TKD results. The type of atom probe and experimental conditions appear to have some impact on this accuracy and the reconstruction and measurement procedures are likely to contribute further to degradation in angular resolution. The challenges and implications of this correlative approach will also be discussed.

  3. Mineralogical, crystallographic and morphological characteristics of natural kaolins from the Ivory Coast (West Africa)

    Science.gov (United States)

    Sei, J.; Morato, F.; Kra, G.; Staunton, S.; Quiquampoix, H.; Jumas, J. C.; Olivier-Fourcade, J.

    2006-10-01

    Thirteen clay samples from four deposits in the Ivory Coast (West Africa) were studied using X-ray diffraction, thermogravimetric analysis and chemical analysis. Mineralogical, crystallographic and morphological characteristics of these samples are given. Kaolinite is the principal mineral but other minerals are present in small quantities: illite, quartz, anatase and iron oxides (oxides and oxyhydroxides). The crystallographic, morphological and surface characteristics are influenced by the presence of these impurities. In particular, the presence of iron oxides was associated with reduced structural ordering and thermal stability of kaolinite and increased specific surface area. These clays could be used in the ceramics industry to make tiles and bricks, and also in agronomy as supports for chemical fertilizers or for environmental protection by immobilising potentially toxic waste products.

  4. The quantification of crystallographic preferred orientation using magnetic anisotropy

    Science.gov (United States)

    Richter, Carl; van Der Pluijm, Ben A.; Housen, Bernard A.

    1993-01-01

    Magnetic anisotropy analysis presents an alternative and fast method for obtaining and quantifying crystallographic preferred orientations in rocks, using relatively simple equipment. Two natural examples and numerical modeling demonstrate that magnetic anisotropy increases with increasing degree of crystallographic preferred orientation. The normalized magnetic parameters M i = ln( {k i}/{(k max} ∗ k int ∗ k min) {1}/{3}) (k max ≥ k int ≥ k min are the principal magnetic susceptibilities) correlate directly with March 'strains' obtained from X-ray texture goniometry. The additional advantage of our method is that the preferred fabrics are determined from large sample volumes (typically about 11 cm 3) rather than the essentially two-dimensional slice used in optical and X-ray methods. Thus, magnetic anisotropy provides a reliable measure of bulk crystallographic preferred orientation in rocks.

  5. Mortality and cardiovascular risk associated with different insulin secretagogues compared with metformin in type 2 diabetes, with or without a previous myocardial infarction: a nationwide study

    DEFF Research Database (Denmark)

    Schramm, Tina Ken; Gislason, Gunnar Hilmar; Vaag, Allan

    2011-01-01

    Aims The impact of insulin secretagogues (ISs) on long-term major clinical outcomes in type 2 diabetes remains unclear. We examined mortality and cardiovascular risk associated with all available ISs compared with metformin in a nationwide study. Methods and results All Danish residents >20 years......, initiating single-agent ISs or metformin between 1997 and 2006 were followed for up to 9 years (median 3.3 years) by individual-level linkage of nationwide registers. All-cause mortality, cardiovascular mortality, and the composite of myocardial infarction (MI), stroke, and cardiovascular mortality...... associated with individual ISs were investigated in patients with or without previous MI by multivariable Cox proportional-hazard analyses including propensity analyses. A total of 107 806 subjects were included, of whom 9607 had previous MI. Compared with metformin, glimepiride (hazard ratios and 95...

  6. Synthesis, crystallographic and magnetic properties of protactinium pnictides

    International Nuclear Information System (INIS)

    Hery, Yves.

    1979-03-01

    From a theoretical point of view, protactinium lies in a very important place in the periodic system for it seems to be the first element of the actinide series where the 5f state is occupied. We have studied protactinium pnictides, particularly arsenides and antimonides. PaAs 2 , Pa 3 As 4 , PaSb 2 and Pa 3 Sb 4 were synthetized and their crystallographic properties were determined and discussed. We have measured the magnetic susceptibilities of PaC, PaAs 2 and PaSb 2 . Protactinium exhibits a dual character. In its monocarbide, which is a weakly diamagnet, it behaves as a transition element while in the temperature independent paramagnets PaAs 2 and PaSb 2 , it behaves like a 'f' element. This 'f' element character increases with increasing metal-metal distances. Furthermore the radial expansion of the protactinium 5f orbital seems to be more important than the Uranium one, and consequently the corresponding protactinium 5f electrons are less localized. In addition, some protactinium chalcogenides (βPaS 2 , γPaSe 2 and PaOSe) have been identified [fr

  7. Crystallographic Topology 2: Overview and Work in Progress

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, C.K.

    1999-08-01

    This overview describes an application of contemporary geometric topology and stochastic process concepts to structural crystallography. In this application, crystallographic groups become orbifolds, crystal structures become Morse functions on orbifolds, and vibrating atoms in a crystal become vector valued Gaussian measures with the Radon-Nikodym property. Intended crystallographic benefits include new methods for visualization of space groups and crystal structures, analysis of the thermal motion patterns seen in ORTEP drawings, and a classification scheme for crystal structures based on their Heegaard splitting properties.

  8. Risk for high depressive symptoms in diagnosed and previously undetected diabetes: 5-year follow-up results of the Heinz Nixdorf Recall study.

    Directory of Open Access Journals (Sweden)

    Andrea Icks

    Full Text Available OBJECTIVE: The objective of this study was to determine the risk for the development of high depressive symptoms in study participants with diagnosed and previously undetected diabetes mellitus compared to those without diabetes in a prospective population-based cohort study in Germany. METHODS: We estimated the 5-year cumulative incidence of high depressive symptoms in participants without high depressive symptoms at baseline (n = 3,633, 51.4% men, mean age (SD 59.1 (7.6 years, 7.0% diagnosed diabetes, 5.3% previously undetected diabetes from the population-based Heinz Nixdorf Recall study. Diabetes was assessed by self-report, medication, and blood glucose. High depressive symptoms were assessed using CES-D. We calculated odds ratios and their corresponding 95% confidence interval, using multiple logistic regression analyses. RESULT: Cumulative 5-year incidences (95% CI of high depressive symptoms in participants with diagnosed, undetected, and without diabetes were 7.1 (4.2-10.9, 4.1 (1.8-8.0, and 6.5 (5.6-7.4, respectively. The age-sex-adjusted OR for developing high depressive symptoms was 1.22 (0.74-2.03 in participants with diagnosed compared to those without diabetes, and 1.00 (0.59-1.68 after adjustment for BMI, physical activity, education, stroke, and myocardial infarction. The age-sex adjusted OR for developing high depressive symptoms in participants with previously undetected diabetes compared to those without diabetes was 0.72; 0.35-1.48; and fully adjusted 0.62; 0.30-1.30. CONCLUSION: We found no significant associations, maybe due to low power. However, our results are in line with a recent meta-analysis suggesting that risk of developing high depressive symptoms in patients with diagnosed diabetes may be moderately higher than in those without diabetes, and that comorbidity may explain in part this association. In participants with previously undetected diabetes, this first longitudinal study indicates that the risk is not

  9. Comparison of time until elective intestinal resection regarding previous anti-tumor necrosis factor exposure: a Brazilian study on patients with Crohn's disease

    Directory of Open Access Journals (Sweden)

    Paulo Gustavo Kotze

    2018-01-01

    Full Text Available Background/Aims: The use of anti-tumor necrosis factor (anti-TNF agents seems to reduce surgical rates and delay surgical procedures in prospective trials and population-based studies in the management of Crohn's disease (CD. This study aimed to identify whether preoperative anti-TNF agents influence the time from diagnosis to surgery. Methods: An observational retrospective cohort study was conducted on patients with CD submitted to intestinal resections due to complications or medical therapy failure in a period of 7 years. The patients were allocated into 2 groups according to their previous exposure to anti-TNF agents in the preoperative period. Epidemiological aspects regarding age at diagnosis, smoking, perianal disease, and preoperative conventional therapy were considered. A Kaplan-Meier survival analysis was used to outline possible differences between the groups regarding the time to surgery. Results: A total of 123 patients were included (71 and 52 with and without previous exposure to biologics, respectively. The overall time to surgery was 108±6.9 months (maximum, 276 months. The survival estimation revealed no difference in the mean time to intestinal resection between the groups (99.78±10.62 months in the patients without and 114.01±9.07 months in those with previous anti-TNF use (log-rank P=0.35. There was no significant difference in the time to surgery regarding perianal CD (P=0.49, smoking (P=0.63, preoperative azathioprine (P=0.073 and steroid use (P=0.58. Conclusions: The time from diagnosis to surgery was not influenced by the preoperative use of anti-TNF therapy in this cohort of patients.

  10. Food intake during the previous 24 h as a percentage of usual intake: a marker of hypoxia in infants with bronchiolitis: an observational, prospective, multicenter study

    Directory of Open Access Journals (Sweden)

    Corrard François

    2013-01-01

    Full Text Available Abstract Background Hypoxia associated with bronchiolitis is not always easy to assess on clinical grounds alone. The aim of this study was to determine the value of food intake during the previous 24 hours (bottle and spoon feeding, as a percentage of usual intake (24h FI, as a marker of hypoxia, and to compare its diagnostic value with that of usual clinical signs. Methods In this observational, prospective, multicenter study, 18 community pediatricians, enrolled 171 infants, aged from 0 to 6 months, with bronchiolitis (rhinorrhea + dyspnea + cough + expiratory sounds. Infants with risk factors (history of prematurity, chronic heart or lung disorders, breast-fed infants, and infants having previously been treated for bronchial disorders were excluded. The 24h FI, subcostal, intercostal, supracostal retractions, nasal flaring, respiratory rate, pauses, cyanosis, rectal temperature and respiratory syncytial virus test results were noted. The highest stable value of transcutaneous oxygen saturation (SpO2 was recorded. Hypoxia was noted if SpO2 was below 95% and verified. Results 24h FI ≥ 50% was associated with a 96% likelihood of SpO2 ≥ 95% [95% CI, 91–99]. In univariate analysis, 24h FI  Conclusion In practice, the measure of 24 h FI may be useful in identifying hypoxia and deserves further study.

  11. Accuracy of preoperative real-time dynamic transvaginal ultrasound sliding sign in prediction of pelvic adhesions in women with previous abdominopelvic surgery: prospective, multicenter, double-blind study.

    Science.gov (United States)

    Ayachi, A; Bouchahda, R; Derouich, S; Mkaouer, L; Kehila, M; Abouda, H; Channoufi, B; Bouyahia, M; Braham, M; Zhioua, F; Bouchahda, H; Mourali, M

    2018-02-01

    To investigate the role of the transvaginal sonographic (TVS) sliding sign in predicting pelvic adhesions in women with previous abdominopelvic surgery. This was a multicenter, prospective, interventional, double-blind study of patients with a history of abdominopelvic surgery who were undergoing laparoscopy or laparotomy during the 6-month period from March to August 2016 in one of three academic obstetrics and gynecology departments. Prior to surgery, patients were examined by TVS to assess the vesicouterine pouch, uterus, ovaries and pouch of Douglas, using the TVS pelvic sliding sign. Ultrasound findings and medical and surgical data were recorded. We assessed the accuracy of the preoperative TVS sliding sign in the prediction of pelvic adhesions overall and in each compartment separately. During the study period, complete TVS sliding sign and laparoscopic or laparotomic data were available for 107 women. Their mean age was 44.0 (95% CI, 41.6-46.4; range, 20-79) years. Their mean parity was 2.0 (95% CI, 1.7-2.3; range, 0-9) and the mean number of previous abdominal surgical procedures per patient was 1.3 (95% CI, 1.2-1.5; range, 1-4). Adhesions were noted in 27/107 (25.2%) patients. The TVS sliding sign had a sensitivity of 96.3% and specificity of 92.6% in predicting pelvic adhesions. There was a significant relationship between adhesions in each compartment and the TVS sliding sign (P sign is an effective means to detect preoperatively pelvic adhesions in patients with previous abdominopelvic surgery. Use of such a non-invasive and well-tolerated technique could help in the planning of laparoscopy or laparotomy and counseling of these patients. Copyright © 2017 ISUOG. Published by John Wiley & Sons Ltd. Copyright © 2017 ISUOG. Published by John Wiley & Sons Ltd.

  12. The contribution of previous lameness events and body condition score to the occurrence of lameness in dairy herds: A study of 2 herds.

    Science.gov (United States)

    Randall, L V; Green, M J; Green, L E; Chagunda, M G G; Mason, C; Archer, S C; Huxley, J N

    2018-02-01

    It has been demonstrated that low body condition and previous occurrence of lameness increase the risk of future lameness in dairy cows. To date the population attributable fraction (PAF), which provides an estimate of the contribution that a risk factor makes toward the total number of disease events in a population, has not been explored for lameness using longitudinal data with repeated measures. Estimation of PAF helps to identify control measures that could lead to the largest improvements on-farm. The aim of this study was to use longitudinal data to evaluate the proportion of lameness that could be avoided in 2 separate herds (2 populations) through (1) reduced recurrence of previous lameness events, (2) and moving body condition score (BCS) into more optimal ranges. Data were obtained from 2 UK dairy herds: herd A, a 200-cow herd with 8 yr of data from a total of 724 cows where lameness events were based on weekly locomotion scores (LS; 1 to 5 scale), and herd B, a 600-cow herd with data recorded over 44 mo from a total of 1,040 cows where treatment of clinical cases was used to identify lameness events. The PAF for categories of BCS were estimated using a closed equation appropriate for multiple exposure categories. Simulation models were used to explore theoretical scenarios to reflect changes in BCS and recurrence of previous lameness events in each herd. For herd A, 21.5% of the total risk periods (cow-weeks) contained a lameness event (LS 3, 4, or 5), 96% of which were repeat events and 19% were recorded with BCS events were based on 2 consecutive weeks of LS 4 or 5, 4% of risk periods were recorded as lame, of which 89.5% were repeat events. For herd B, 16.3% of the total risk periods (consecutive 30 d) contained a lameness event (72.6% were repeat events) and 20% were recorded with BCS ≤2 (0 to 120 d previously). The median PAF for all previous lameness was between 79 and 83% in the 2 herds. Between 9 and 21% of lameness events could be attributed

  13. Crystallographic Analysis and Structural Revision of a ...

    African Journals Online (AJOL)

    ABSTRACT. Single crystal X-ray analysis of a spiroterpenoid rearrangement product has revealed that its structure is, in fact, isomeric with the structure proposed previously – an observation that has significant mechanistic implications. KEYWORDS. Spiroterpenoid, rearrangement, X-ray crystallography, camphor derivative.

  14. Crystallographic Analysis and Structural Revision of a ...

    African Journals Online (AJOL)

    Single crystal X-ray analysis of a spiroterpenoid rearrangement product has revealed that its structure is, in fact, isomeric with the structure proposed previously – an observation that has significant mechanistic implications. Keywords: Spiroterpenoid, rearrangement, X-ray crystallography, camphor derivative.

  15. A pilot study of a metronomic chemotherapy regimen with weekly low-dose docetaxel for previously treated non-small cell lung cancer

    Directory of Open Access Journals (Sweden)

    Yokoi T

    2012-05-01

    Full Text Available Takashi Yokoi, Takeshi Tamaki, Toshiki Shimizu, Shosaku NomuraFirst Department of Internal Medicine, Kansai Medical University, Moriguchi City, Osaka, JapanBackground: Low-dose metronomic (LDM chemotherapy is a novel approach that involves frequent administration of a low dose of chemotherapeutic agent without a long interval.Purpose: The aim of this clinical pilot study was to evaluate the toxicity and efficacy of LDM chemotherapy with weekly low-dose docetaxel for previously treated non-small cell lung cancer (NSCLC.Patients and methods: The enrolled patients received 15 mg/m2 of docetaxel intravenously on a weekly basis without any interval.Results: Twenty-seven patients were enrolled in the study; 20 were men, and seven were women. The median age was 62 years (range: 32–75. Eleven patients were stage IIIB, and 16 were stage IV. The Eastern Cooperative Oncology Group performance status was 0 or 1. There was no severe hematological adverse effect; importantly, there was no neutropenia or thrombocytopenia. The objective response rate was 7.4% and the disease control rate was 51.9%. The median survival time was 16.4 months (95% CI: 5.7–36.4.Conclusion: Our preliminary results indicate that our metronomic regimen was well tolerated and active in patients with previously treated NSCLC. Thus, further investigation of this LDM regimen is warranted.Keywords: optimal biological dose, metronomic chemotherapy, docetaxel

  16. Outcome of secondary high-grade glioma in children previously treated for a malignant condition: A study of the Canadian Pediatric Brain Tumour Consortium

    International Nuclear Information System (INIS)

    Carret, Anne-Sophie; Tabori, Uri; Crooks, Bruce; Hukin, Juliette; Odame, Isaac; Johnston, Donna L.; Keene, Daniel L.; Freeman, Carolyn; Bouffet, Eric

    2006-01-01

    Background and purpose: Reports of secondary high-grade glioma (HGG) in survivors of childhood cancer are scarce. The aim of this study was to review the pattern of diagnosis, the treatment, and outcome of secondary pediatric HGG. Patients and methods: We performed a multi-center retrospective study among the 17 paediatric institutions participating in the Canadian Pediatric Brain Tumour Consortium (CPBTC). Results: We report on 18 patients (14 males, 4 females) treated in childhood for a primary cancer, who subsequently developed a HGG as a second malignancy. All patients had previously received radiation therapy +/- chemotherapy for either acute lymphoblastic leukaemia (n = 9) or solid tumour (n = 9). All HGG occurred within the previous radiation fields. At the last follow-up, 17 patients have died and the median survival time is 9.75 months. Conclusion: Although aggressive treatment seems to provide sustained remissions in some patients, the optimal management is still to be defined. Further documentation of such cases is necessary in order to better understand the pathogenesis, the natural history and the prevention of these tumours

  17. Does using testicular sperm retrieval rather than ejaculated spermatozoa improve reproductive outcomes in couples with previous ART failure and poor ovarian response? A case-controlled study.

    Science.gov (United States)

    Gilman, A R; Younes, G; Tannus, S; Son, W Y; Chan, P; Buckett, W

    2018-01-01

    The objective of this study was to assess whether testicular-retrieved spermatozoa improve reproductive outcomes compared to fresh ejaculate in women with poor ovarian response and a history of previous ART failure. The study was performed as a retrospective case-control study at a university-based reproductive center in Montreal, Quebec, Canada. Eighteen poor-responder patients were matched 3 : 1 with 54 controls. Poor responders were defined as those with ≤3 oocytes retrieved at oocyte pickup. Cases were identified as poor responders, and only those with previous IVF failure(s) as an indication for testicular-retrieved spermatozoa were included. Controls were age and cycle attempt number matched. All patients were included only once. From January 1, 2009 to December 31, 2015, all patients and controls underwent an IVF cycle using ICSI with either testicular spermatozoa or ejaculated spermatozoa, respectively. Outcomes included live birth rate, pregnancy rate, miscarriage rate, oocyte number, and embryo transfer (ET) day. The results showed live birth rates, pregnancy rates, and miscarriage rates were similar. There were fewer day 2 ETs (8.5% vs. 48.6%, p = 0.01) and more day 5 blastocyst transfers (25.0% vs. 5.4%, p = 0.05) in the testicular sperm retrieval group compared to controls and thus an overall suggestion of better embryo quality in the testicular sperm group. Overall, however, the use of testicular sperm retrieval appears to add little. Women with poor ovarian response typically have a poor prognosis with respect to live birth rates, and this is further supported in this study. The suggestion of better embryo quality in the testicular-retrieved sperm group would need to be further assessed in a larger multicentered study. © 2017 American Society of Andrology and European Academy of Andrology.

  18. X-Ray powder diffractometry, crystallographic phase analysis and ...

    African Journals Online (AJOL)

    Computerized X-Ray diffraction system has been used to determine the composition and lattice parameters of raw and activated kaolinite. The universal diffractometry URD 63 was interfaced with computer via an APX 63 software package for rapid capturing of data on reflected intensity and other crystallographic ...

  19. A crystallographic evidence of carboxylate(O)...π

    Indian Academy of Sciences (India)

    program46 and expanded by using Fourier techniques.47. For 1, calculations were carried out using SHELXL. 97,48 SHELXS 97,49 PLATON50 and WinGX system,. Ver 1.70.01.51 Whereas for 2, it was performed using the teXsan crystallographic software package from. Molecular Structure Corp.52 and PLATON.50 In ...

  20. Vitamin D deficiency in medical patients at a central hospital in Malawi: a comparison with TB patients from a previous study.

    Directory of Open Access Journals (Sweden)

    Yamikani Mastala

    Full Text Available OBJECTIVES: To determine the prevalence of vitamin D deficiency (VDD in adult medical, non-tuberculous (non-TB patients. To investigate associations with VDD. To compare the results with a similar study in TB patients at the same hospital. DESIGN: Cross-sectional sample. SETTING: Central hospital in Malawi. PARTICIPANTS: Adult non-TB patients (n = 157, inpatients and outpatients. OUTCOME MEASURES: The primary outcome was the prevalence of VDD. Potentially causal associations sought included nutritional status, in/outpatient status, HIV status, anti-retroviral therapy (ART and, by comparison with a previous study, a diagnosis of tuberculosis (TB. RESULTS: Hypovitaminosis D (≤75 nmol/L occurred in 47.8% (75/157 of patients, 16.6% (26/157 of whom had VDD (≤50 nmol/L. None had severe VDD (≤25 nmol/L. VDD was found in 22.8% (23/101 of in-patients and 5.4% (3/56 of out-patients. In univariable analysis in-patient status, ART use and low dietary vitamin D were significant predictors of VDD. VDD was less prevalent than in previously studied TB patients in the same hospital (68/161 = 42%. In multivariate analysis of the combined data set from both studies, having TB (OR 3.61, 95%CI 2.02-6.43 and being an in-patient (OR 2.70, 95%CI 1.46-5.01 were significant independent predictors of VDD. CONCLUSIONS: About half of adult medical patients without TB have suboptimal vitamin D status, which is more common in in-patients. VDD is much more common in TB patients than non-TB patients, even when other variables are controlled for, suggesting that vitamin D deficiency is associated with TB.

  1. Reduced live-birth rates after IVF/ICSI in women with previous unilateral oophorectomy: results of a multicentre cohort study.

    Science.gov (United States)

    Lind, Tekla; Holte, Jan; Olofsson, Jan I; Hadziosmanovic, Nermin; Gudmundsson, Johannes; Nedstrand, Elizabeth; Lood, Mikael; Berglund, Lars; Rodriguez-Wallberg, Kenny

    2018-02-01

    Is there a reduced live-birth rate (LBR) after IVF/ICSI treatment in women with a previous unilateral oophorectomy (UO)? A significantly reduced LBR after IVF/ICSI was found in women with previous UO when compared with women with intact ovaries in this large multicentre cohort, both crudely and after adjustment for age, BMI, fertility centre and calendar period and regardless of whether the analysis was based on transfer of embryos in the fresh cycle only or on cumulative results including transfers using frozen-thawed embryos. Similar pregnancy rates after IVF/ICSI have been previously reported in case-control studies and small cohort studies of women with previous UO versus women without ovarian surgery. In all previous studies multiple embryos were transferred. No study has previously evaluated LBR in a large cohort of women with a history of UO. This research was a multicentre cohort study, including five reproductive medicine centres in Sweden: Carl von Linné Clinic (A), Karolinska University Hospital (B), Uppsala University Hospital (C), Linköping University Hospital (D) and Örebro University Hospital (E). The women underwent IVF/ICSI between January 1999 and November 2015. Single embryo transfer (SET) was performed in approximately 70% of all treatments, without any significant difference between UO exposed women versus controls (68% versus 71%), respectively (P = 0.32), and a maximum of two embryos were transferred in the remaining cases. The dataset included all consecutive treatments and fresh and frozen-thawed cycles. The exposed cohort included 154 women with UO who underwent 301 IVF/ICSI cycles and the unexposed control cohort consisted of 22 693 women who underwent 41 545 IVF/ICSI cycles. Overall, at the five centres (A-E), the exposed cohort underwent 151, 34, 35, 41 and 40 treatments, respectively, and they were compared with controls of the same centre (18 484, 8371, 5575, 4670 and 4445, respectively). The primary outcome was LBR, which was

  2. Everolimus Plus Exemestane in Advanced Breast Cancer: Safety Results of the BALLET Study on Patients Previously Treated Without and with Chemotherapy in the Metastatic Setting.

    Science.gov (United States)

    Generali, Daniele; Montemurro, Filippo; Bordonaro, Roberto; Mafodda, Antonino; Romito, Sante; Michelotti, Andrea; Piovano, Pierluigi; Ionta, Maria Teresa; Bighin, Claudia; Sartori, Donata; Frassoldati, Antonio; Cazzaniga, Marina Elena; Riccardi, Ferdinando; Testore, Franco; Vici, Patrizia; Barone, Carlo Antonio; Schirone, Alessio; Piacentini, Federico; Nolè, Franco; Molino, Annamaria; Latini, Luciano; Simoncini, Edda Lucia; Roila, Fausto; Cognetti, Francesco; Nuzzo, Francesco; Foglietta, Jennifer; Minisini, Alessandro Marco; Goffredo, Francesca; Portera, Giuseppe; Ascione, Gilda; Mariani, Gabriella

    2017-06-01

    The BALLET study was an open-label, multicenter, expanded access study designed to allow treatment with everolimus plus exemestane in postmenopausal women with hormone receptor-positive metastatic breast cancer progressed following prior endocrine therapy. A post hoc analysis to evaluate if previous chemotherapy in the metastatic setting affects the safety profile of the combination regimen of everolimus and exemestane was conducted on the Italian subset, as it represented the major part of the patients enrolled (54%). One thousand one hundred and fifty-one Italian patients were included in the present post hoc analysis, which focused on two sets of patients: patients who never received chemotherapy in the metastatic setting (36.1%) and patients who received at least one chemotherapy treatment in the metastatic setting (63.9%). One thousand one hundred and sixteen patients (97.0%) prematurely discontinued the study drug, and the main reasons reported were disease progression (39.1%), local reimbursement of everolimus (31.1%), and adverse events (AEs) (16.1%). The median duration of study treatment exposure was 139.5 days for exemestane and 135.0 days for everolimus. At least one AE was experienced by 92.5% of patients. The incidence of everolimus-related AEs was higher (83.9%) when compared with those that occurred with exemestane (29.1%), and the most commonly reported everolimus-related AE was stomatitis (51.3%). However, no significant difference in terms of safety related to the combination occurred between patients without and with chemotherapy in the metastatic setting. Real-life data of the Italian patients BALLET-related cohort were an adequate setting to state that previous chemotherapy did not affect the safety profile of the combination regimen of everolimus and exemestane. With the advent of new targeted agents for advanced or metastatic breast cancer, multiple lines of therapy may be possible, and components of the combined regimens can overlap from

  3. Higher frequency of hamstring injuries in elite track and field athletes who had a previous injury to the ankle - a 17 years observational cohort study.

    Science.gov (United States)

    Malliaropoulos, Nikolaos; Bikos, Georgios; Meke, Maria; Vasileios, Korakakis; Valle, Xavier; Lohrer, Heinz; Maffulli, Nicola; Padhiar, Nat

    2018-01-01

    Inversion injury to the ankle and hamstring injuries are common problems in most sports. It is not known whether these injuries constitute a predisposing factor or a precursor of injury or re-injury of these anatomical locations. Therefore, we wished to test the hypothesis that a previous inversion ankle injury exerted a significant effect on the chance of an athlete suffering from a subsequent ipsilateral hamstring injury and vice versa. In an observational cohort study over 17 years (1998-2015), 367 elite track and field athletes, were grouped according to their first traumatic isolated ankle or hamstring injury. Fifty athletes experienced both injuries. The Mann-Whitney U and Chi-square tests ( p  < 0.05) were performed to test possible associations of ankle and hamstring injury with age, gender, athletics discipline, grade, and type of antecedent injury. Athletes with a preceding ankle injury had a statistically significantly higher chance of experiencing a subsequent hamstring injury compared with athletes who had experienced a hamstring injury as their first traumatic event (x 2  = 4.245, p  = 0.039). The proportion of both ankle and hamstring injury events was not statistically different between female (18%) and male (11%) athletes. Age and grade of injury did not influence the proportion of ankle and/or hamstring injury events. There is a statistically significantly higher frequency of hamstring injuries in elite track and field athletes having experienced a previous ankle ligament injury.

  4. A longitudinal study of relationships between previous academic achievement, emotional intelligence and personality traits with psychological health of medical students during stressful periods.

    Science.gov (United States)

    Yusoff, Muhamad Saiful Bahri; Esa, Ab Rahman; Mat Pa, Mohamad Najib; Mey, See Ching; Aziz, Rosniza Abdul; Abdul Rahim, Ahmad Fuad

    2013-01-01

    There is considerable evidence that emotional intelligence, previous academic achievement (i.e. cumulative grade point average (GPA)) and personality are associated with success in various occupational settings. This study evaluated the relationships of these variables with psychological health of first year medical students during stressful periods. A 1-year prospective study was done with students accepted into the School of Medical Sciences, Universiti Sains Malaysia. Information on emotional intelligence, GPA and personality traits were obtained prior to admission. The validated Universiti Sains Malaysia Emotional Quotient Inventory and Universiti Sains Malaysia Personality Inventory were used to measure emotional intelligence and personality traits, respectively. Stress, anxiety and depression were measured by the 21-item Depression Anxiety Stress Scale during the end-of-course (time 1) and final (time 2) examinations. At the less stressful period (time 1), stress level was associated with agreeableness and the final GPA, anxiety level was associated with emotional control and emotional conscientiousness and depression level was associated with the final GPA and extraversion. At the more stressful period (time 2), neuroticism associated with stress level, anxiety level was associated with neuroticism and emotional expression, and depression level was associated with neuroticism. This study found that neuroticism was the strongest associated factor of psychological health of medical students during their most stressful testing period. Various personality traits, emotional intelligence and previous academic performance were associated factors of psychological health during a less stressful period. These data suggest that early identification of medical students who are vulnerable to the stressful environment of medical schools might help them maintain psychological well-being during medical training.

  5. A COMPARATIVE STUDY OF PERINATAL OUTCOME IN WOMEN WITH RECURRENT PREECLAMPSIA TO WOMEN WITH PRE-ECLAMPSIA WHO WERE NORMOTENSIVE DURING THEIR PREVIOUS PREGNANCIES

    Directory of Open Access Journals (Sweden)

    Beena Guhan

    2016-08-01

    Full Text Available BACKGROUND AND OBJECTIVE Pre-eclampsia is a systemic syndrome that occurs in 3-5% of the pregnant women and is the leading cause of maternal/neonatal morbidity and mortality. We designed a study to compare perinatal outcome in women with recurrent preeclampsia to women with women with pre-eclampsia who were normotensive during their previous pregnancies. MATERIALS AND METHODS This study was conducted in Dept. of Obstetrics and Gynaecology, Institute of Maternal and Child Health, Government Medical College, Kozhikode for a period of 1 year from March 2013 to February 2014. We conducted this study in multiparous women who developed pre-eclampsia in index pregnancy (n=110. Among these, women who had pre-eclampsia in previous pregnancies (n=55 were compared to those who remained normotensive during their prior pregnancies (n=55. Maternal and foetal variables were compared. Multivariate logistic analyses were performed to examine the impact of pre-eclampsia on foetal outcome, preterm delivery, IUGR, still births adjusted for confounding variables. RESULTS No statistical significant difference was observed between the 2 groups in terms of age, gravida, parity. Women who experienced recurrent pre-eclampsia were at elevated risk for early onset of pre-eclampsia, deranged laboratory investigations (Hepatic and Renal parameters, Coagulation Profile, higher chances of maternal complications, foetal mortality and morbidity (Statistically significant P <0.05. Foetal loss was higher in women with recurrent pre-eclampsia (14.5% than in women with pre-eclampsia who had normotensive pregnancy history (1.8%. CONCLUSION Women with recurrent pre-eclampsia had a higher rate of perinatal loss compared to women with pre-eclampsia who were normotensive in their prior pregnancies.

  6. Prevalence of high-risk human papillomavirus and cervical intraepithelial neoplasias in a previously unscreened population--a pooled analysis from three studies.

    Science.gov (United States)

    Basu, Partha; Mittal, Srabani; Bhaumik, Suchismita; Mandal, Shyam Sunder; Samaddar, Anusree; Ray, Chinmayi; Siddiqi, Maqsood; Biswas, Jaydip; Sankaranarayanan, Rengaswamy

    2013-04-01

    Population prevalence of human papillomavirus (HPV) and cervical intraepithelial neoplasias (CIN) is an important indicator to judge the disease burden in the community, to monitor the performance of cervical cancer screening program and to assess the impact of HPV vaccination program. India being a country without any cervical cancer screening program has no published data on the population prevalence of CIN and only a few large community-based studies to report the high-risk HPV prevalence. The objective of our study was to study HPV and CIN prevalence in a previously unscreened population. We pooled together the results of three research studies originally designed to assess the performance of visual inspection after acetic acid application and Hybrid Capture 2 (HC 2). Nearly 60% of the screened women had colposcopy irrespective of their screening test results. The diagnosis and grading of cervical neoplasias were based on histology. The age standardized prevalence of HPV by HC 2 test was 6.0%. Age-adjusted prevalence of CIN1 and CIN2 was 2.3% and 0.5%, respectively. The age-adjusted prevalence of CIN3 was 0.4% and that of invasive cancer was 0.2%. The prevalence of high-risk HPV was relatively low in the population we studied, which is reflected in the low prevalence of high-grade CIN. The prevalence of CIN3 remained constant across age groups due to absence of screening. Copyright © 2012 UICC.

  7. Phase II study of a 3-day schedule with topotecan and cisplatin in patients with previously untreated small cell lung cancer and extensive disease

    DEFF Research Database (Denmark)

    Sorensen, M.; Lassen, Ulrik Niels; Jensen, Peter Buhl

    2008-01-01

    and cisplatin are needed. The aim of this phase II study was to establish the response rate and response duration in chemo-naive patients with SCLC receiving a 3-day topotecan and cisplatin schedule. METHODS: Simons optimal two-stage design was used. Patients with previously untreated extensive disease SCLC......INTRODUCTION: Treatment with a topoisomerase I inhibitor in combination with a platinum results in superior or equal survival compared with etoposide-based treatment in extensive disease small cell lung cancer (SCLC). Five-day topotecan is inconvenient and therefore shorter schedules of topotecan......, adequate organ functions and performance status less than 3 were eligible. Topotecan (2.0 mg/m, intravenously) was administered on days 1 to 3 with cisplatin (50 mg/m, intravenously) on day 3 every 3 weeks for a total of six cycles. RESULTS: Forty-three patients received 219 cycles of chemotherapy. Median...

  8. EXPERIMENTAL CHALLENGE STUDY OF FV3-LIKE RANAVIRUS INFECTION IN PREVIOUSLY FV3-LIKE RANAVIRUS INFECTED EASTERN BOX TURTLES (TERRAPENE CAROLINA CAROLINA) TO ASSESS INFECTION AND SURVIVAL.

    Science.gov (United States)

    Hausmann, Jennifer C; Wack, Allison N; Allender, Matthew C; Cranfield, Mike R; Murphy, Kevin J; Barrett, Kevin; Romero, Jennell L; Wellehan, James F X; Blum, Stella A; Zink, M Christine; Bronson, Ellen

    2015-12-01

    The Maryland Zoo in Baltimore experienced an outbreak of Frog virus-3 (FV3)-like ranavirus during the summer of 2011, during which 14 of 27 (52%) of its captive eastern box turtles (Terrapene carolina carolina) survived. To assess survival, immunity, and viral shedding, an experimental challenge study was performed in which the surviving, previously infected turtles were reinfected with the outbreak strain of FV3-like ranavirus. Seven turtles were inoculated with virus intramuscularly and four control turtles received saline intramuscularly. The turtles were monitored for 8 wk with blood and oral swabs collected for quantitative polymerase chain reaction (qPCR). During that time, one of seven (14%) inoculated turtles and none of the controls (0%) died; there was no significant difference in survival. Clinical signs of the inoculated turtles, except for the turtle that died, were mild compared to the original outbreak. Quantitative PCR for FV3-like ranavirus on blood and oral swabs was positive for all inoculated turtles and negative for all controls. The turtle that died had intracytoplasmic inclusion bodies in multiple organs. Three inoculated and two control turtles were euthanized at the end of the study. No inclusion bodies were present in any of the organs. Quantitative PCR detected FV3-like ranavirus in the spleen of a control turtle, which suggested persistence of the virus. The surviving five turtles were qPCR-negative for FV3-like ranavirus from blood and oral swabs after brumation. Quantitative PCR for Terrapene herpesvirus 1 found no association between ranavirus infection and herpesvirus loads. In conclusion, previously infected eastern box turtles can be reinfected with the same strain of FV3-like ranavirus and show mild to no clinical signs but can shed the virus from the oral cavity.

  9. Crystallographic orientation relationships of boride and carbide particles with α and β phases in a β-Ti alloy

    International Nuclear Information System (INIS)

    Sarkar, Rajdeep; Karamched, Phani S.; Ghosal, P.; Prasad, K.S.; Nandy, T.K.; Ray, K.K.

    2014-01-01

    Highlights: • Crystallographic relationships of TiB and TiC with β and α-phases. • TiB exhibits crystallographic relationships with β- and α under certain conditions. • TiC shows definite orientation relationships with β- and α-phases. • Morphology of α depends on the nature of its OR with β, TiB and TiC. - Abstract: The aim of this investigation is to study the crystallographic orientation relationships of TiB and TiC with α- and β-phases in a boron and another carbon containing beta titanium alloys (Ti-15V-3Al-3Sn-3Cr), using orientation microscopy and transmission electron microscopy. The alloys were heat-treated further to study the effect of these boride and carbide particles on the nucleation of α-phases. Equiaxed and lath typed α-precipitation were observed around the TiB and TiC particles. The carbide particles show definite orientation relationships with β- and α-phases whereas boride particles exhibit crystallographic relationships with β- and α-phases under certain conditions

  10. Women's decision-making processes and the influences on their mode of birth following a previous caesarean section in Taiwan: a qualitative study.

    Science.gov (United States)

    Chen, Shu-Wen; Hutchinson, Alison M; Nagle, Cate; Bucknall, Tracey K

    2018-01-17

    Vaginal birth after caesarean (VBAC) is an alternative option for women who have had a previous caesarean section (CS); however, uptake is limited because of concern about the risks of uterine rupture. The aim of this study was to explore women's decision-making processes and the influences on their mode of birth following a previous CS. A qualitative approach was used. The research comprised three stages. Stage I consisted of naturalistic observation at 33-34 weeks' gestation. Stage II involved interviews with pregnant women at 35-37 weeks' gestation. Stage III consisted of interviews with the same women who were interviewed postnatally, 1 month after birth. The research was conducted in a private medical centre in northern Taiwan. Using a purposive sampling, 21 women and 9 obstetricians were recruited. Data collection involved in-depth interviews, observation and field notes. Constant comparative analysis was employed for data analysis. Ensuring the safety of mother and baby was the focus of women's decisions. Women's decisions-making influences included previous birth experience, concern about the risks of vaginal birth, evaluation of mode of birth, current pregnancy situation, information resources and health insurance. In communicating with obstetricians, some women complied with obstetricians' recommendations for repeat caesarean section (RCS) without being informed of alternatives. Others used four step decision-making processes that included searching for information, listening to obstetricians' professional judgement, evaluating alternatives, and making a decision regarding mode of birth. After birth, women reflected on their decisions in three aspects: reflection on birth choices; reflection on factors influencing decisions; and reflection on outcomes of decisions. The health and wellbeing of mother and baby were the major concerns for women. In response to the decision-making influences, women's interactions with obstetricians regarding birth choices

  11. Effect of treatment of a previous ectopic pregnancy on in vitro fertilization-intracytoplasmic sperm injection outcomes: a retrospective cohort study.

    Science.gov (United States)

    Xu, Zhen; Yan, Lei; Liu, Wen; Xu, Xinxin; Li, Miao; Ding, Lingling; Ma, Jinlong; Chen, Zi-Jiang

    2015-12-01

    To evaluate the influence of previous ectopic pregnancies (EP) and different EP treatment methods on in vitro fertilization-intracytoplasmic sperm injection (IVF-ICSI) outcomes. Retrospective cohort study. University-based reproductive medicine center. Women undergoing 51,268 fresh cycles of IVF-ICSI. In women who had had an EP before the IVF treatment and women who were diagnosed with fallopian disease without an EP (control group), division into three treatment subgroups: subgroup 1, conservative treatment; subgroup 2, salpingostomy; and subgroup 3 salpingectomy. Estimates of IVF-ICSI outcome and ovarian function based on number of antral follicles and rates of implantation, EP, clinical pregnancy, and delivery. For the experimental group and the control group, there were no statistically significant differences in the rates of implantation, clinical pregnancy, or delivery. However, the risk of recurrent EP was statistically significantly higher in the experimental group compared with the control group. There were no statistically significant differences in IVF-ICSI outcomes between the three treatment subgroups in terms of the basic antral follicle number or the dominant antral follicle numbers (>1.0 cm) after surgical treatment of EP. Our results suggest that women with a prior history of EP have a higher recurrence risk of EP after IVF in comparison with women with no history of EP. Previous EP has no effect on the main IVF-ICSI outcomes. For the treatment of EP, salpingostomy and salpingectomy do not statistically significantly affect ovarian function. Copyright © 2015 American Society for Reproductive Medicine. Published by Elsevier Inc. All rights reserved.

  12. On the retrieval of crystallographic information from atom probe microscopy data via signal mapping from the detector coordinate space.

    Science.gov (United States)

    Wallace, Nathan D; Ceguerra, Anna V; Breen, Andrew J; Ringer, Simon P

    2018-02-23

    Atom probe tomography is a powerful microscopy technique capable of reconstructing the 3D position and chemical identity of millions of atoms within engineering materials, at the atomic level. Crystallographic information contained within the data is particularly valuable for the purposes of reconstruction calibration and grain boundary analysis. Typically, analysing this data is a manual, time-consuming and error prone process. In many cases, the crystallographic signal is so weak that it is difficult to detect at all. In this study, a new automated signal processing methodology is demonstrated. We use the affine properties of the detector coordinate space, or the 'detector stack', as the basis for our calculations. The methodological framework and the visualisation tools are shown to be superior to the standard method of crystallographic pole visualisation directly from field evaporation images and there is no requirement for iterations between a full real-space initial tomographic reconstruction and the detector stack. The mapping approaches are demonstrated for aluminium, tungsten, magnesium and molybdenum. Implications for reconstruction calibration, accuracy of crystallographic measurements, reliability and repeatability are discussed. Copyright © 2018. Published by Elsevier B.V.

  13. Two consecutive phase II studies of oxaliplatin (L-OHP) for treatment of patients with advanced colorectal carcinoma who were resistant to previous treatment with fluoropyrimidines.

    Science.gov (United States)

    Machover, D; Diaz-Rubio, E; de Gramont, A; Schilf, A; Gastiaburu, J J; Brienza, S; Itzhaki, M; Metzger, G; N'Daw, D; Vignoud, J; Abad, A; Francois, E; Gamelin, E; Marty, M; Sastre, J; Seitz, J F; Ychou, M

    1996-01-01

    Oxaliplatin (L-OHP) is a platinum complex that possesses activity against human and murine cells in vitro and in vivo, including colorectal carcinoma-derived cell lines, and cells that have been selected for resistance to cisplatin. We report two consecutive phase II trials of L-OHP for treatment of patients with advanced colorectal carcinoma. Fifty-eight patients were entered in study I, and 51 patients in study II. All of the patients had tumor progression when they were treated, prior to their enrollment, with a fluoropyrimidine-containing regimen. In both trials treatment consisted of L-OHP, 130 mg/m2, by i.v. infusion for two hours; the treatment was repeated every 21 days. Response to therapy: Study I: Fifty-five patients were assessed for response. The response rate was 11% (95% CI, 0.03-0.19). Study II: All 51 patients were assessed for response. The response rate was 10% (95% CI, 0.017-0.18). The overall response rate for the 106 evaluated patients was 10% (95% CI, 0.046-0.16). Times to disease progression in responders were 4, 4, 4.5+, 5, 5, 6, 6, 6, 6+, 9, and 13 months. The dose-limiting toxic effect was sensory peripheral neuropathy. The incidence of severe peripheral neuropathy grades was: Study I: grade 3, 23% of patients, and grade 4, 8% of patients. Severe neuropathy had a favorable course in all of the patients who had long-term neurologic follow-up. Diarrhea and myeloid impairment were minor. L-OHP produced modest, but definite antitumor activity in patients with advanced colorectal carcinoma who were previously resistant to chemotherapy including fluoropyrimidines. Toxicity is within acceptable limits of tolerance at the dose and schedule of oxaliplatin used in this trial.

  14. The priming effect of previous natural pandemic H1N1 infection on the immunogenicity to subsequent 2010-2011 influenza vaccination in children: a prospective cohort study.

    Science.gov (United States)

    Kang, Eun Kyeong; Eun, Byung Wook; Kim, Nam Hee; Lim, Jung Sub; Lee, Jun Ah; Kim, Dong Ho

    2016-08-22

    The effect of previous natural pandemic H1N1 (H1N1 pdm09) influenza infection on the immunogenicity to subsequent inactivated influenza vaccination in children has not been well studied. We aimed to evaluate the effect of H1N1 pdm09 natural infection and vaccination on the immunogenicity to subsequent 2010-2011 seasonal inactivated influenza vaccination in children. From October 2010 to May 2011, we conducted an open-label, multi-center study in children aged 6 months -18 years in Korea. We measured antibody titers with a hemagglutination-inhibition (HI) assay at baseline, 1 month, and 6 months after vaccination with trivalent split or subunit vaccines containing H1N1 pdm, A/H3N2, and B. The subjects were classified into 4 groups depending on the presence of laboratory-confirmed H1N1 pdm09 infection and/or vaccination in the 2009-2010 season; Group I: vaccination (-)/infection(-), Group II: vaccination (-)/infection(+), Group III: vaccination (+)/infection(-), Group IV: vaccination (+)/infection(+). Among the subjects in group I, 47 subjects who had a baseline titer >1:10 were considered to have an asymptomatic infection. They were included into the final group II (n = 80). We defined the new group II as the infection-primed (IP) group and group III as the vaccine-primed (VP) group. Seroconversion rate (57.5 % vs 35.9 %, p = 0.001), seroprotection rate at 6 months after vaccination (70.8 % vs 61.8 %, p = 0.032), and GMT at 1 month after vaccination (129.9 vs 66.5, p = 0.002) were significantly higher in the IP group than in the VP group. In the 9-18 year-old group, seroconversion rate and immunogenicity at 1 and 6 months were significantly higher in the IP group than in the VP group. However in the 1-7 year-old age group, there was no significant difference between the two groups. Previous H1N1 pdm09 infection appears to have positive effects on immunogenicity of subsequent inactivated influenza vaccines against H1N1 pdm09 in older

  15. Strong morphological and crystallographic texture and resulting yield strength anisotropy in selective laser melted tantalum

    International Nuclear Information System (INIS)

    Thijs, Lore; Montero Sistiaga, Maria Luz; Wauthle, Ruben; Xie, Qingge; Kruth, Jean-Pierre; Van Humbeeck, Jan

    2013-01-01

    Selective laser melting (SLM) makes use of a high energy density laser beam to melt successive layers of metallic powders in order to create functional parts. The energy density of the laser is high enough to melt refractory metals like Ta and produce mechanically sound parts. Furthermore, the localized heat input causes a strong directional cooling and solidification. Epitaxial growth due to partial remelting of the previous layer, competitive growth mechanism and a specific global direction of heat flow during SLM of Ta result in the formation of long columnar grains with a 〈1 1 1〉 preferential crystal orientation along the building direction. The microstructure was visualized using both optical and scanning electron microscopy equipped with electron backscattered diffraction and the global crystallographic texture was measured using X-ray diffraction. The thermal profile around the melt pool was modeled using a pragmatic model for SLM. Furthermore, rotation of the scanning direction between different layers was seen to promote the competitive growth. As a result, the texture strength increased to as large as 4.7 for rotating the scanning direction 90° every layer. By comparison of the yield strength measured by compression tests in different orientations and the averaged Taylor factor calculated using the viscoplastic self-consistent model, it was found that both the morphological and crystallographic texture observed in SLM Ta contribute to yield strength anisotropy

  16. A prospective flexible-dose study of paliperidone palmitate in nonacute but symptomatic patients with schizophrenia previously unsuccessfully treated with oral antipsychotic agents.

    Science.gov (United States)

    Schreiner, Andreas; Bergmans, Paul; Cherubin, Pierre; Keim, Sofia; Rancans, Elmars; Bez, Yasin; Parellada, Eduard; Carpiniello, Bernardo; Vidailhet, Pierre; Hargarter, Ludger

    2014-10-01

    The goal of this study was to explore the tolerability, safety, and treatment response of flexible doses of once-monthly paliperidone palmitate (PP) in the subset of nonacute but symptomatic adult patients with schizophrenia previously unsuccessfully treated with oral antipsychotic agents in the PALMFlexS (Paliperidone Palmitate Flexible Dosing in Schizophrenia) study. This was an interventional, single-arm, international, multicenter, unblinded, 6-month study performed in patients with schizophrenia. Patients were categorized according to reasons for switching. In patients switching because of lack of efficacy or for other reasons, primary efficacy outcomes were the proportion achieving treatment response (defined as ≥20% improvement in Positive and Negative Syndrome Scale [PANSS] total score from baseline to last-observation-carried-forward end point) and maintained efficacy (defined as noninferiority in the change in PANSS total score at end point versus baseline [Schuirmann's test]), respectively. A total of 593 patients (intention-to-treat population) were enrolled: 63.1% were male; their mean (SD) age was 38.4 (11.8) years; and 78.6% had paranoid schizophrenia. The main reasons for transition to PP were patient's wish (n = 259 [43.7%]), lack of efficacy (n = 144 [24.3%]), lack of compliance (n = 138 [23.3%]), and lack of tolerability (n = 52 [8.8%]) with the previous oral antipsychotic medication. The recommended PP initiation regimen (150 milligram equivalents [mg eq] day 1 and 100 mg eq day 8) was administered in 93.9% of patients. Mean PANSS total score decreased from 71.5 (14.6) at baseline to 59.7 (18.1) at end point (mean change, -11.7 [15.9]; 95% CI, -13.0 to -10.5; P < 0.0001). Sixty-four percent of patients showed an improvement of ≥20% in PANSS total score, and the percentage of patients rated mildly ill or less in Clinical Global Impression-Severity increased from 31.8% to 63.2%. Mean personal and social performance total score (SD) increased

  17. Safety and tolerability of frovatriptan in the acute treatment of migraine and prevention of menstrual migraine: Results of a new analysis of data from five previously published studies.

    Science.gov (United States)

    MacGregor, E Anne; Pawsey, Stephen P; Campbell, John C; Hu, Xiaojun

    2010-04-01

    Triptans are a recommended first-line treatment for moderate to severe migraine. Using clinical trial data, we evaluated the safety and tolerability of frovatriptan as acute treatment (AT) and as short-term preventive (STP) therapy for menstrual migraine (MM). Data from 2 Phase III AT trials (AT1: randomized, placebo controlled, 1 attack; AT2: 12-months, noncomparative, open label) and 3 Phase IIIb STP trials in MM (MMP1 and MMP2: randomized, placebo controlled, double blind, 3 perimenstrual periods; MMP3: open label, noncomparative, 12 perimenstrual periods) were analyzed. In AT1, patients treated each attack with frovatriptan 2.5 mg, sumatriptan 100 mg, or placebo. In AT2, they used frovatriptan 2.5 mg. In MMP1 and MMP2, women administered frovatriptan 2.5 mg for 6 days during the perimenstrual period, taking a loading dose of 2 or 4 tablets on day 1, followed by once-daily or BID frovatriptan 2.5 mg, respectively; in MMP3, they used BID frovatriptan 2.5 mg. In AT1, which was previously published in part, group differences in adverse events (AEs) were analyzed using the Fisher exact test, and response rates were compared using logistic regression. Post hoc analyses of sustained pain-free status with no AEs (SNAE) and sustained pain response with no AEs (SPRNAE) were performed using a 2-sample test for equality of proportions without continuity correction. For AT2 and the STP studies, data were summarized using descriptive statistics. Results of individual safety analyses for the STP studies were previously reported; the present report includes new results from a pooled analysis of MMP1 and MMP2 and a new analysis of MMP3 in which AEs were coded using Medical Dictionary for Regulatory Activities version 8.0. AT1 included 1206 patients in the safety group; AT2 included 496. In the STP studies, safety data were collected for 1487 women. In AT1 and AT2, 85.6% and 88.3%, respectively, of enrolled patients were women. Overall, AEs were generally mild to moderate (AT

  18. In vitro evaluation of oestrogenic/androgenic activity of the serum organochlorine pesticide mixtures previously described in a breast cancer case–control study

    International Nuclear Information System (INIS)

    Rivero, Javier; Luzardo, Octavio P.; Henríquez-Hernández, Luis A.; Machín, Rubén P.; Pestano, José; Zumbado, Manuel; Boada, Luis D.; Camacho, María; Valerón, Pilar F.

    2015-01-01

    Some organochlorine pesticides (OCs) have been individually linked to breast cancer (BC) because they exert oestrogenic effects on mammary cells. However, humans are environmentally exposed to more or less complex mixtures of these organochlorines, and the biological effects of these mixtures must be elucidated. In this work we evaluated the in vitro effects exerted on human BC cells by the OC mixtures that were most frequently detected in two groups of women who participated in a BC case–control study developed in Spain: healthy women and women diagnosed with BC. The cytotoxicity, oestrogenicity, and androgenicity of the most prevalent OC mixtures found in healthy women (H-mixture) and in BC patients (BC-mixture) were tested at concentrations that resembled those found in the serum of the evaluated women. Our results showed that both OC mixtures presented a similar oestrogenic activity and effect on cell viability, but BC-mixture showed an additional anti-androgenic effect. These results indicate that although the proliferative effect exerted by these mixtures on human breast cells seems to depend mainly on their oestrogenic action, the BC-mixture might additionally induce cell proliferation due to its anti-androgenic activity, therefore increasing the carcinogenic potential of this mixture. The findings of this study demonstrate that subtle variations in the composition of a mixture may induce relevant changes in its biological action. - Highlights: • E-screen and A-screen of two mixtures of organochlorine pesticides (OCP) • Assay concentrations based on a previous breast cancer case–control study • Only non-cytotoxic concentrations assayed • Both OCP mixtures induce proliferation mediated by oestrogen receptor. • OCP mixture of breast cancer patients exhibits additional androgenic activity.

  19. In vitro evaluation of oestrogenic/androgenic activity of the serum organochlorine pesticide mixtures previously described in a breast cancer case–control study

    Energy Technology Data Exchange (ETDEWEB)

    Rivero, Javier; Luzardo, Octavio P., E-mail: octavio.perez@ulpgc.es; Henríquez-Hernández, Luis A.; Machín, Rubén P.; Pestano, José; Zumbado, Manuel; Boada, Luis D.; Camacho, María; Valerón, Pilar F.

    2015-12-15

    Some organochlorine pesticides (OCs) have been individually linked to breast cancer (BC) because they exert oestrogenic effects on mammary cells. However, humans are environmentally exposed to more or less complex mixtures of these organochlorines, and the biological effects of these mixtures must be elucidated. In this work we evaluated the in vitro effects exerted on human BC cells by the OC mixtures that were most frequently detected in two groups of women who participated in a BC case–control study developed in Spain: healthy women and women diagnosed with BC. The cytotoxicity, oestrogenicity, and androgenicity of the most prevalent OC mixtures found in healthy women (H-mixture) and in BC patients (BC-mixture) were tested at concentrations that resembled those found in the serum of the evaluated women. Our results showed that both OC mixtures presented a similar oestrogenic activity and effect on cell viability, but BC-mixture showed an additional anti-androgenic effect. These results indicate that although the proliferative effect exerted by these mixtures on human breast cells seems to depend mainly on their oestrogenic action, the BC-mixture might additionally induce cell proliferation due to its anti-androgenic activity, therefore increasing the carcinogenic potential of this mixture. The findings of this study demonstrate that subtle variations in the composition of a mixture may induce relevant changes in its biological action. - Highlights: • E-screen and A-screen of two mixtures of organochlorine pesticides (OCP) • Assay concentrations based on a previous breast cancer case–control study • Only non-cytotoxic concentrations assayed • Both OCP mixtures induce proliferation mediated by oestrogen receptor. • OCP mixture of breast cancer patients exhibits additional androgenic activity.

  20. A crystallographic perspective on sharing data and knowledge

    Science.gov (United States)

    Bruno, Ian J.; Groom, Colin R.

    2014-10-01

    The crystallographic community is in many ways an exemplar of the benefits and practices of sharing data. Since the inception of the technique, virtually every published crystal structure has been made available to others. This has been achieved through the establishment of several specialist data centres, including the Cambridge Crystallographic Data Centre, which produces the Cambridge Structural Database. Containing curated structures of small organic molecules, some containing a metal, the database has been produced for almost 50 years. This has required the development of complex informatics tools and an environment allowing expert human curation. As importantly, a financial model has evolved which has, to date, ensured the sustainability of the resource. However, the opportunities afforded by technological changes and changing attitudes to sharing data make it an opportune moment to review current practices.

  1. Crystallographic data processing for free-electron laser sources

    Energy Technology Data Exchange (ETDEWEB)

    White, Thomas A., E-mail: taw@physics.org; Barty, Anton; Stellato, Francesco [DESY, Notkestrasse 85, 22607 Hamburg (Germany); Holton, James M. [University of California, San Francisco, CA 94158 (United States); Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Kirian, Richard A. [DESY, Notkestrasse 85, 22607 Hamburg (Germany); Arizona State University, Tempe, AZ 85287 (United States); Zatsepin, Nadia A. [Arizona State University, Tempe, AZ 85287 (United States); Chapman, Henry N. [DESY, Notkestrasse 85, 22607 Hamburg (Germany); University of Hamburg, Luruper Chaussee 149, 22761 Hamburg (Germany)

    2013-07-01

    A processing pipeline for diffraction data acquired using the ‘serial crystallography’ methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A processing pipeline for diffraction data acquired using the ‘serial crystallography’ methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A detailed analysis of the nature and impact of indexing ambiguities is presented. Simulations of the Monte Carlo integration scheme, which accounts for the partially recorded nature of the diffraction intensities, are presented and show that the integration of partial reflections could be made to converge more quickly if the bandwidth of the X-rays were to be increased by a small amount or if a slight convergence angle were introduced into the incident beam.

  2. Crystallographic data processing for free-electron laser sources

    International Nuclear Information System (INIS)

    White, Thomas A.; Barty, Anton; Stellato, Francesco; Holton, James M.; Kirian, Richard A.; Zatsepin, Nadia A.; Chapman, Henry N.

    2013-01-01

    A processing pipeline for diffraction data acquired using the ‘serial crystallography’ methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A processing pipeline for diffraction data acquired using the ‘serial crystallography’ methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A detailed analysis of the nature and impact of indexing ambiguities is presented. Simulations of the Monte Carlo integration scheme, which accounts for the partially recorded nature of the diffraction intensities, are presented and show that the integration of partial reflections could be made to converge more quickly if the bandwidth of the X-rays were to be increased by a small amount or if a slight convergence angle were introduced into the incident beam

  3. Crystallographic changes in lead zirconate titanate due to neutron irradiation

    Directory of Open Access Journals (Sweden)

    Alexandra Henriques

    2014-11-01

    Full Text Available Piezoelectric and ferroelectric materials are useful as the active element in non-destructive monitoring devices for high-radiation areas. Here, crystallographic structural refinement (i.e., the Rietveld method is used to quantify the type and extent of structural changes in PbZr0.5Ti0.5O3 after exposure to a 1 MeV equivalent neutron fluence of 1.7 × 1015 neutrons/cm2. The results show a measurable decrease in the occupancy of Pb and O due to irradiation, with O vacancies in the tetragonal phase being created preferentially on one of the two O sites. The results demonstrate a method by which the effects of radiation on crystallographic structure may be investigated.

  4. Crystallographically-based analysis of the NMR spectra of maghemite

    International Nuclear Information System (INIS)

    Spiers, K.M.; Cashion, J.D.

    2012-01-01

    All possible iron environments with respect to nearest neighbour vacancies in vacancy-ordered and vacancy-disordered maghemite have been evaluated and used as the foundation for a crystallographically-based analysis of the published NMR spectra of maghemite. The spectral components have been assigned to particular configurations and excellent agreement obtained in comparing predicted spectra with published spectra taken in applied magnetic fields. The broadness of the published NMR lines has been explained by calculations of the magnetic dipole fields at the various iron sites and consideration of the supertransferred hyperfine fields. - Highlights: ► Analysis of 57 Fe NMR of maghemite based on vacancy ordering and nearest neighbour vacancies. ► Assignment of NMR spectral components based on crystallographic analysis of unique iron sites. ► Strong agreement between predicted spectra and published spectra taken in applied magnetic fields. ► Maghemite NMR spectral broadening due to various iron sites and supertransferred hyperfine field.

  5. The crystallographic space groups and Heterotic string theory

    International Nuclear Information System (INIS)

    El Naschie, M.S.

    2009-01-01

    While the 17 planar crystallographic groups were shown to correspond to 17 two and three Stein spaces with a total dimension equal to DimE12=5α-bar o ≅685, the present work reveals that the corresponding 219 three dimensional groups leads to a total dimensionality equal to N o ≅8872 which happens to be the exact total number of massless states of the transfinite version of Heterotic super string spectrum.

  6. Immunogenicity and safety of tetravalent dengue vaccine in 2-11 year-olds previously vaccinated against yellow fever: randomized, controlled, phase II study in Piura, Peru.

    Science.gov (United States)

    Lanata, Claudio F; Andrade, Teresa; Gil, Ana I; Terrones, Cynthia; Valladolid, Omar; Zambrano, Betzana; Saville, Melanie; Crevat, Denis

    2012-09-07

    In a randomized, placebo-controlled, monocenter, observer blinded study conducted in an area where dengue is endemic, we assessed the safety and immunogenicity of a recombinant, live, attenuated, tetravalent dengue vaccine candidate (CYD-TDV) in 2-11 year-olds with varying levels of pre-existing yellow-fever immunity due to vaccination 1-7 years previously. 199 children received 3 injections of CYD-TDV (months 0, 6 and 12) and 99 received placebo (months 0 and 6) or pneumococcal polysaccharide vaccine (month 12). One month after the third dengue vaccination, serotype specific neutralizing antibody GMTs were in the range of 178-190 (1/dil) (versus 16.7-38.1 in the control group), a 10-20 fold-increase from baseline, and 94% of vaccines were seropositive to all four serotypes (versus 39% in the control group). There were no vaccine-related SAEs. The observed reactogenicity profile was consistent with phase I studies, with severity grade 1-2 injection site pain, headache, malaise and fever most frequently reported and no increase after subsequent vaccinations. Virologically confirmed dengue cases were seen after completion of the 3 doses: 1 in the CYD-TDV group (N=199), and 3 in the control group (N=99). A 3-dose regimen of CYD-TDV had a good safety profile in 2-11 year olds with a history of YF vaccination and elicited robust antibody responses that were balanced against the four serotypes. Copyright © 2012 Elsevier Ltd. All rights reserved.

  7. A real life study of Helicobacter pylori eradication with bismuth quadruple therapy in naïve and previously treated patients

    Directory of Open Access Journals (Sweden)

    Blas José Gómez-Rodríguez

    Full Text Available Objective: To evaluate the efficacy and safety of a quadruple regimen (BMTO of the "3-in-1 capsule" (containing bismuth subcitrate potassium, metronidazole and tetracycline plus omeprazole in naïve and previously treated patients diagnosed with Helicobacter pylori (H. pylori infection in the clinical setting in Seville (Spain. Methods: This is a prospective study carried out on consecutive patients with a confirmed H. pylori infection and upper gastrointestinal symptoms. After providing their informed consent, the patients were treated for ten days with a 3-in-1 capsule containing bismuth subcitrate potassium (140 mg, metronidazole (125 mg and tetracycline (125 mg: Pylera®, three capsules four times daily, plus omeprazole (20 or 40 mg twice daily. Eradication of infection was determined by a negative urea breath test at least 28 days after the end of treatment. Results: A total of 58 consecutive patients were enrolled into this study, two of whom withdrew early due to vomiting on days three and five, respectively. In this cohort, 17 patients (29.3% had a prior history of medication to treat H. pylori. In the intent-to-treat population, eradication was achieved in 97.6% (40/41 and 82.4% (14/17 of cases in patients treated with BMTO as a first-line or rescue therapy, respectively. At least one adverse event was reported by 28 (48% patients, mostly mild effects (86%. Conclusion: A ten day treatment with BMTO is an effective and safe strategy to combat confirmed H. pylori infection in patients.

  8. A phase II study of VP-16-ifosfamide-cisplatin combination chemotherapy plus early concurrent thoracic irradiation for previously untreated limited small cell lung cancer

    Energy Technology Data Exchange (ETDEWEB)

    Woo, In Sook; Park, Young Suk; Kwon, Sung Hee [Hallym Univ., Seoul (Korea, Republic of). Coll. of Medicine] [and others

    2000-12-01

    At present the addition of thoracic irradiation to combination chemotherapy is a standard treatment for limited staged small cell ling cancer. However, there is still controversy about the optimum timing of chest irradiation. We conducted a phase II study of etoposide (VP-16)-ifosfamide-cisplatin (VIP) combination chemotherapy plus early concurrent thoracic irradiation for the patients with previously untreated limited small cell lung cancer in order to assess if the treatment modality could improve the response rate and the toxicity. Forty-four patients with limited small cell lung cancer were treated with etoposide-ifosfamide-cisplatin and concurrent thoracic irradiation. Combination chemotherapy consisted of etoposide 100 mg/m{sup 2} (on day 1-3), ifosfamide 1000 mg/m{sup 2} (on days 1 and 2) and cisplatin 100 mg/m{sup 2} (on day 1). Concurrent thoracic irradiation consisted of a total of 4000 cGy over 4 weeks starting on the first day of the first chemotherapy. All patients who showed a complete response were given prophylactic cranial irradiation for 2.5 weeks. Forty-four of the 49 patients who entered the study from May 1994 to August 1998 were evaluable. The median age was 59 years and 40 patients had a performance status of 0 or 1. The median survival time was 22.5 months. Twenty-eight patients (62%) showed a complete response and 16 (38%) a partial response. Twenty-four patients (54%) developed grade 3 or 4 neutropenia; there was a 9% RTOG score 3 or 4 esophagitis. VIP combination chemotherapy and early concurrent thoracic irradiation for patients with limited stage small cell lung cancer revealed excellent antitumor response with tolerable toxicity. (author)

  9. Crystallographic Fabrics, Grain Boundary Microstructure and Shape Preferred Orientation of Deformed Banded Iron Formations and their Significance for Deformation Interpretation

    Science.gov (United States)

    Ávila, Carlos Fernando; Graça, Leonardo; Lagoeiro, Leonardo; Ferreira, Filippe

    2016-04-01

    The characterization of grain boundaries and shapes along with crystallographic preferred orientations (CPOs) are a key aspect of investigations of rock microstructures for their correlation with deformation mechanisms. Rapid developments have occurred in the studying rock microstructures due to recent improvements in analytical techniques such as Electron Backscatter Diffraction (EBSD). EBSD technique allows quick automated microtextural characteritzation. The deformed banded iron formations (BIFs) occurring in the Quadrilátero Ferrífero (QF) province in Brazil have been studied extensively with EBSD. All studies have focused mainly in CPOs. The general agreement is that dislocation creep was the dominant process of deformation, for the strong c-axis fabric of hematite crystals. This idea is substantiated by viscoplastic self-consistent models for deformation of hematite. However there are limitations to analyzing natural CPOs alone, or those generated by deformation models. The strong c-axis fabric could be taken as equally powerful an evidence for other known deformation mechanisms. Some grain boundary types in BIFs of the QF are irregular and comprise equant grains in granoblastic texture (Figure 1a). CPOs for this kind are strong and consistent with a predominance of dislocation creep. Others are very regular and long parallel to basal planes of hematites forming large elongated crystals (lepidoblastic texture, Figure 1b). Such crystals are called specularite, and their formation has been previously attributed to dislocation creep. This is erroneous because of the high strains which would be required. Their shape must be due to anisotropic grain growth. Other types lie between the above end-textures. Both types of grain shape microstructures have the same core deformation mechanism. Describing their genetic differences is crucial, since specularite owe its shape to anisotropic grain growth. It is not possible yet to confirm that dislocation creep was the

  10. Phase I/II study of gefitinib (Iressa(®)) and vorinostat (IVORI) in previously treated patients with advanced non-small cell lung cancer.

    Science.gov (United States)

    Han, Ji-Youn; Lee, Soo Hyun; Lee, Geon Kook; Yun, Tak; Lee, Young Joo; Hwang, Kum Hui; Kim, Jin Young; Kim, Heung Tae

    2015-03-01

    Vorinostat has been shown to overcome resistance to gefitinib. We performed a phase I/II study combining gefitinib with vorinostat in previously treated non-small cell lung cancer (NSCLC). A 3 + 3 dose-escalation design was used to determine maximum tolerated dose (MTD) and recommended phase II dose (RP2D). Three dose levels were tested: 250 mg/day gefitinib on days 1-28 and 200, 300 or 400 mg/day vorinostat on days 1-7, and 15-21 out of every 28 days. The primary endpoint was median progression-free survival (PFS). Fifty-two patients were enrolled and treated (43 in phase II). The median age was 59 years, 28 patients were male, 44 had adenocarcinoma, 29 had never smoked, and 36 had undergone one prior treatment. Twenty-two patients exhibited sensitive EGFR mutations. Planned dose escalation was completed without reaching the MTD. The RP2D was 250 mg gefitinib and 400 mg vorinostat. In 43 assessable patients in phase II, the median PFS was 3.2 months; the overall survival (OS) was 19.0 months. There were 16 partial responses and six cases of stable disease. In EGFR-mutant NSCLC, response rate was 77 %, median PFS was 9.1 months, and median OS was 24.1 months. The most common adverse events were anorexia and diarrhea. Treatment with 250 mg gefitinib daily with biweekly 400 mg/day vorinostat was feasible and well tolerated. In an unselected patient population, this combination dose did not improve PFS. However, this combination showed a potential for improving efficacy of gefitinib in EGFR-mutant NSCLC (NCT01027676).

  11. Effect of donepezil in patients with Alzheimer's disease previously untreated or treated with memantine or nootropic agents in Germany: an observational study.

    Science.gov (United States)

    Klinger, Tatjana; Ibach, Bernd; Schoenknecht, Peter; Kamleiter, Martin; Silver, Gabrielle; Schroeder, Johannes; Mielke, Ruediger

    2005-05-01

    This open-label, prospective, observational, Post-Marketing Surveillance (PMS) study assessed the efficacy and safety of donepezil in patients who had been switched from therapies currently used in Germany to treat Alzheimer's disease (AD), such as memantine and nootropics, due to insufficient efficacy or poor tolerability. A treatment-naive population was included as a comparator. Patients with AD were treated with donepezil and observed for a period of approximately 3 months. A cognitive assessment was made using the Mini-Mental State Examination (MMSE). Quality of life (QoL) was assessed by the investigators who answered the question 'How did therapy with donepezil influence the QoL of the patient and/or his family over the observation period?' and was graded using three ratings: improved/unchanged/worsened. Adverse events (AEs) were also monitored. A total of 913 patients entered the study (mean +/- SD MMSE score 18.03 +/- 5.34). Efficacy assessments were analyzed for three groups: an overall group of patients who had received any form of prior AD drug therapy (N+ group; n = 709); a subgroup of patients from the N+ group who had received prior memantine therapy only (M+ group; n = 111) and patients who were drug treatment naive (N- group; n = 204). In the evaluable population donepezil improved MMSE scores by 2.21 +/- 3.47 points on average, with similar improvements observed in all three groups. QoL was judged to be improved in at least 70% of patients, again with similar results obtained for all three groups. Donepezil was well tolerated, with 85 of 913 (9.3%) patients reporting AEs. The most common AEs were those typically seen with cholinergic therapies (i.e., diarrhoea, vomiting and nausea). In this observational PMS study, donepezil was shown to be efficacious and well tolerated in patients who were being insufficiently treated with memantine or nootropic therapy. The magnitude of response was similar to that observed in patients who were previously

  12. Synthesis and characterization of the arylomycin lipoglycopeptide antibiotics and the crystallographic analysis of their complex with signal peptidase.

    Science.gov (United States)

    Liu, Jian; Luo, Chuanyun; Smith, Peter A; Chin, Jodie K; Page, Malcolm G P; Paetzel, Mark; Romesberg, Floyd E

    2011-11-09

    Glycosylation of natural products, including antibiotics, often plays an important role in determining their physical properties and their biological activity, and thus their potential as drug candidates. The arylomycin class of antibiotics inhibits bacterial type I signal peptidase and is comprised of three related series of natural products with a lipopeptide tail attached to a core macrocycle. Previously, we reported the total synthesis of several A series derivatives, which have unmodified core macrocycles, as well as B series derivatives, which have a nitrated macrocycle. We now report the synthesis and biological evaluation of lipoglycopeptide arylomycin variants whose macrocycles are glycosylated with a deoxy-α-mannose substituent, and also in some cases hydroxylated. The synthesis of the derivatives bearing each possible deoxy-α-mannose enantiomer allowed us to assign the absolute stereochemistry of the sugar in the natural product and also to show that while glycosylation does not alter antibacterial activity, it does appear to improve solubility. Crystallographic structural studies of a lipoglycopeptide arylomycin bound to its signal peptidase target reveal the molecular interactions that underlie inhibition and also that the mannose is directed away from the binding site into solvent which suggests that other modifications may be made at the same position to further increase solubility and thus reduce protein binding and possibly optimize the pharmacokinetics of the scaffold.

  13. Phase I study of cisplatin, hyperthermia, and lapatinib in patients with recurrent carcinoma of the uterine cervix in a previously irradiated area

    NARCIS (Netherlands)

    E.V. Meerten (Esther Van); M. Franckena (Martine); E.A.C. Wiemer (Erik); L.V. Doorn (Lena Van); J. Kraan (Jaco); A.M. Westermann (Anneke); S. Sleijfer (Stefan)

    2015-01-01

    textabstractBackground. Patients with recurrent cervical cancer in a previously irradiated area might benefit from cisplatin combined with hyperthermia. Lapatinib inhibits the intracellular tyrosine kinase domain of the epidermal growth factor receptor (EGFR) and HER2. Overexpression of EGFR and

  14. Phase I study of cisplatin, hyperthermia, and lapatinib in patients with recurrent carcinoma of the uterine cervix in a previously irradiated area

    NARCIS (Netherlands)

    van Meerten, Esther; Franckena, Martine; Wiemer, Erik; van Doorn, Lena; Kraan, Jaco; Westermann, Anneke; Sleijfer, Stefan

    2015-01-01

    Patients with recurrent cervical cancer in a previously irradiated area might benefit from cisplatin combined with hyperthermia. Lapatinib inhibits the intracellular tyrosine kinase domain of the epidermal growth factor receptor (EGFR) and HER2. Overexpression of EGFR and HER2 is frequently seen in

  15. Clinical evaluation of recombinant factor VIII preparation (Kogenate) in previously treated patients with hemophilia A: descriptive meta-analysis of post-marketing study data.

    Science.gov (United States)

    Yoshioka, A; Fukutake, K; Takamatsu, J; Shirahata, A

    2006-08-01

    The safety and efficacy of Kogenate, a recombinant factor VIII (rFVIII) preparation for the treatment of bleeding episodes, were studied in a 123-patient meta-analysis population of previously treated patients (PTPs), including 15 enrolled in the registration Phase III trial (PTP-I group), 93 from the post-marketing special investigation (PTP-II group), and 15 from short-term special investigations in surgery or tooth extraction (SI group). These patients (82 severe, 31 moderate, 9 mild, and 1 unknown), aged 11 months to 72 years, were enrolled in 28 centers in Japan. Blood samples taken at the baseline and at 3, 6, 9, 12, 18, and 24 months after the introduction of Kogenate were evaluated for FVIII inhibitor antibodies, antibodies formed against trace proteins derived from the rFVIII production process, and for general changes in laboratory test results. Mean exposure to Kogenate was 1103 days in PTP-I, 86 days in PTP-II, 27 days in patients in surgery, and 2 days in patients with tooth extraction. Assessment of FVIII inhibitor activity was conducted in 115 of the 123 patients by means of the Bethesda assay. Twelve patients were found to have a low titer of FVIII inhibitor (0.5-3.0 BU/mL) prior to any administration of Kogenate, and 103 were inhibitor-negative at the baseline. Among this latter group, 3 patients (2.9%) tested inhibitor-positive, with titers ranging from 1.2 to 2.1 BU/mL, with 4 patients below 1.0 BU/mL. One patient in the 11 PTPs investigated (PTP-I) developed antibodies against baby hamster kidney protein and mouse immunoglobulin G, but these findings were transient and asymptomatic. Hemostasis was achieved (markedly effective or effective) in 3666 of the 3855 bleeding episodes (95.1%) observed in 108 patients. Only 1 infusion was necessary in 3790 (98.3%) of these episodes. These data indicate that Kogenate is safe and very effective for the treatment of bleeding in PTPs with hemophilia A.

  16. Crystallographic texture and mechanical anisotropy of zircaloys

    International Nuclear Information System (INIS)

    Hussien, S.A.

    1987-01-01

    Hexagonal-closed-packed metals are inherently anisotropic, and deformation during processing leads to the development of preferred orientation or texture in the finished product. Tube Reduced Extrusions (TREXs) are an intermediate product in the production of zircaloy canning tubes for nuclear reactors. The objective of this research has been to study the mechanical anisotropy which has a direct relation to the formability of Zircaloy TREXs. Anisotropy parameters (R and P) in the modified Hills equation were investigated. The use of the impression test for measuring R and P under different annealing temperatures, test temperatures and strain rates, and the grid-analysis technique for measuring R and P gradients through the TREX thickness are demonstrated. The mechanical-test results are compared with the predictions of the Bishop-Hill model using the quantitative orientation distribution function. There is a good agreement between the model prediction and the mechanical-test data. The value of R was found to be insensitive to the strain rate, test temperature, annealing temperature, and texture gradient. The value of P was found to increase with the annealing temperature within the recrystallization range and to be relatively insensitive elsewhere, to decrease with increasing test temperature and to be considerable sensitive to texture gradient

  17. Crystallographic analysis of human hemoglobin elucidates the structural basis of the potent and dual antisickling activity of pyridyl derivatives of vanillin

    International Nuclear Information System (INIS)

    Abdulmalik, Osheiza; Ghatge, Mohini S.; Musayev, Faik N.; Parikh, Apurvasena; Chen, Qiukan; Yang, Jisheng; Nnamani, Ijeoma; Danso-Danquah, Richmond; Eseonu, Dorothy N.; Asakura, Toshio; Abraham, Donald J.; Venitz, Jurgen; Safo, Martin K.

    2011-01-01

    Pyridyl derivatives of vanillin increase the fraction of the more soluble oxygenated sickle hemoglobin and/or directly increase the solubility of deoxygenated sickle hemoglobin. Crystallographic analysis reveals the structural basis of the potent and dual antisickling activity of these derivatives. Vanillin has previously been studied clinically as an antisickling agent to treat sickle-cell disease. In vitro investigations with pyridyl derivatives of vanillin, including INN-312 and INN-298, showed as much as a 90-fold increase in antisickling activity compared with vanillin. The compounds preferentially bind to and modify sickle hemoglobin (Hb S) to increase the affinity of Hb for oxygen. INN-312 also led to a considerable increase in the solubility of deoxygenated Hb S under completely deoxygenated conditions. Crystallographic studies of normal human Hb with INN-312 and INN-298 showed that the compounds form Schiff-base adducts with the N-terminus of the α-subunits to constrain the liganded (or relaxed-state) Hb conformation relative to the unliganded (or tense-state) Hb conformation. Interestingly, while INN-298 binds and directs its meta-positioned pyridine-methoxy moiety (relative to the aldehyde moiety) further down the central water cavity of the protein, that of INN-312, which is ortho to the aldehyde, extends towards the surface of the protein. These studies suggest that these compounds may act to prevent sickling of SS cells by increasing the fraction of the soluble high-affinity Hb S and/or by stereospecific inhibition of deoxygenated Hb S polymerization

  18. Crystallographic analysis of human hemoglobin elucidates the structural basis of the potent and dual antisickling activity of pyridyl derivatives of vanillin

    Energy Technology Data Exchange (ETDEWEB)

    Abdulmalik, Osheiza [The Children’s Hospital of Philadelphia, Philadelphia, PA 19104 (United States); Ghatge, Mohini S.; Musayev, Faik N.; Parikh, Apurvasena [Virginia Commonwealth University, Richmond, VA 23298 (United States); Chen, Qiukan; Yang, Jisheng [The Children’s Hospital of Philadelphia, Philadelphia, PA 19104 (United States); Nnamani, Ijeoma [Duke University Medical Center, Durham, NC 27710 (United States); Danso-Danquah, Richmond [Virginia Commonwealth University, Richmond, VA 23298 (United States); Eseonu, Dorothy N. [Virginia Union University, Richmond, VA 23220 (United States); Asakura, Toshio [Duke University Medical Center, Durham, NC 27710 (United States); Abraham, Donald J.; Venitz, Jurgen; Safo, Martin K., E-mail: msafo@vcu.edu [Virginia Commonwealth University, Richmond, VA 23298 (United States); The Children’s Hospital of Philadelphia, Philadelphia, PA 19104 (United States)

    2011-11-01

    Pyridyl derivatives of vanillin increase the fraction of the more soluble oxygenated sickle hemoglobin and/or directly increase the solubility of deoxygenated sickle hemoglobin. Crystallographic analysis reveals the structural basis of the potent and dual antisickling activity of these derivatives. Vanillin has previously been studied clinically as an antisickling agent to treat sickle-cell disease. In vitro investigations with pyridyl derivatives of vanillin, including INN-312 and INN-298, showed as much as a 90-fold increase in antisickling activity compared with vanillin. The compounds preferentially bind to and modify sickle hemoglobin (Hb S) to increase the affinity of Hb for oxygen. INN-312 also led to a considerable increase in the solubility of deoxygenated Hb S under completely deoxygenated conditions. Crystallographic studies of normal human Hb with INN-312 and INN-298 showed that the compounds form Schiff-base adducts with the N-terminus of the α-subunits to constrain the liganded (or relaxed-state) Hb conformation relative to the unliganded (or tense-state) Hb conformation. Interestingly, while INN-298 binds and directs its meta-positioned pyridine-methoxy moiety (relative to the aldehyde moiety) further down the central water cavity of the protein, that of INN-312, which is ortho to the aldehyde, extends towards the surface of the protein. These studies suggest that these compounds may act to prevent sickling of SS cells by increasing the fraction of the soluble high-affinity Hb S and/or by stereospecific inhibition of deoxygenated Hb S polymerization.

  19. Neutral anodic etching of GaN for vertical or crystallographic alignment

    Science.gov (United States)

    Schwab, Mark J.; Han, Jung; Pfefferle, Lisa D.

    2015-06-01

    Etching of gallium nitride for various device applications has attracted much attention; however, previous reports have all been performed in acidic or basic etchant solutions. Herein, we demonstrate how neutral electrolytes such as NaNO3 or NaCl can be used to rapidly etch n-GaN electrochemically and achieve a porous structure that is either vertically aligned or faceted according to the GaN crystallography, in NaNO3 and NaCl, respectively. It is demonstrated that the etching properties of NaNO3 and HNO3 are very similar, showing that the etching process in this system is surprisingly insensitive to pH. This neutral-pH process enables safer and greener GaN etching, as well as opening up the possibility of crystallographic etching of GaN using an anodic process.

  20. Effects of epilepsy and selected antiepileptic drugs on risk of myocardial infarction, stroke, and death in patients with or without previous stroke: a nationwide cohort study

    DEFF Research Database (Denmark)

    Olesen, J. B.; Abildstrom, S. Z.; Erdal, Jesper

    2011-01-01

    Purpose Patients with epilepsy have increased morbidity and mortality. We evaluated the risk of myocardial infarction (MI), stroke, and death associated with epilepsy and examined if this risk was modified by treatment with antiepileptic drugs (AEDs). Methods A cohort consisting of the Danish...... population was followed from January 1997 to December 2006. The risk of MI, stroke, cardiovascular death, and all-cause death associated with epilepsy was estimated by multivariable Cox proportional hazard models stratified for occurrence of previous stroke. AED use was determined at baseline, and risks...... associated with exposure to individual AEDs were examined in patients with epilepsy. Results In patients without previous stroke, AED-treated epilepsy was associated with an increased risk of MI (hazard ratio [HR], 1.09; 95%CI, 1.00-1.19), stroke (HR, 2.22; 95%CI, 2.09-2.36), cardiovascular death (HR, 1...

  1. A pilot study of the combination of cyclosporin A and interferon alfacon-1 for the treatment of hepatitis C in previous nonresponder patients.

    Science.gov (United States)

    Cotler, Scott J; Morrissey, Mary J; Wiley, Thelma E; Layden, Thomas J; Jensen, Donald M

    2003-04-01

    To evaluate the safety and efficacy of the combination of interferon and cyclosporine for the treatment of hepatitis C in previous nonresponder patients. Preliminary data indicated that adding the immunosuppressive agent cyclosporin A to interferon might improve response rates in patients with hepatitis C. Ten previous virologic nonresponders with genotype 1 infection were included. Treatment consisted of interferon alfacon-1, 15 microg/d, and cyclosporine, 100 mg twice daily, for 4 weeks. The dose of interferon alfacon-1 was then decreased to 15 microg three times weekly, and cyclosporine was reduced to 50 mg twice daily. Therapy was continued for 48 weeks unless viremia persisted at week 24. Three of 10 subjects had an on-treatment virologic response, although one had a breakthrough with recurrent viremia during treatment and two relapsed after therapy was completed. On treatment responders had significantly higher trough cyclosporine levels at week 4 compared with nonresponders (P = 0.025). Serum creatinine levels remained stable, and no patient developed diabetes. Triglyceride levels increased during treatment. Cyclosporine was dose reduced in two patients for hypertension. Selected patients with hepatitis C tolerated therapy, including cyclosporine without severe or irreversible toxicity. Despite an association between higher cyclosporine levels and on-treatment response, the combination of cyclosporine and interferon was ineffective in producing a sustained response in previous nonresponder patients.

  2. Novikov, LR- and post-Lie algebra structures, and their relation to NIL-affine crystallographic actions

    OpenAIRE

    Vercammen, Kim

    2013-01-01

    The study of simply transitive and crystallographic NIL-affine actions on the Lie algebra level leads to different concepts, including Novikov, LR- and post-Lie algebra structures, which are studied in this thesis. In our research we can distinguish three aspects: construction, existence and structure. In the construction aspect, we search for examples by using different techniques as the lifting of such structures, using theoretical considerations and using computer experiments. In the exist...

  3. The use of Fourier reverse transforms in crystallographic phase refinement

    Energy Technology Data Exchange (ETDEWEB)

    Ringrose, Sharon [Iowa State Univ., Ames, IA (United States)

    1997-10-08

    Often a crystallographer obtains an electron density map which shows only part of the structure. In such cases, the phasing of the trial model is poor enough that the electron density map may show peaks in some of the atomic positions, but other atomic positions are not visible. There may also be extraneous peaks present which are not due to atomic positions. A method for determination of crystal structures that have resisted solution through normal crystallographic methods has been developed. PHASER is a series of FORTRAN programs which aids in the structure solution of poorly phased electron density maps by refining the crystallographic phases. It facilitates the refinement of such poorly phased electron density maps for difficult structures which might otherwise not be solvable. The trial model, which serves as the starting point for the phase refinement, may be acquired by several routes such as direct methods or Patterson methods. Modifications are made to the reverse transform process based on several assumptions. First, the starting electron density map is modified based on the fact that physically the electron density map must be non-negative at all points. In practice a small positive cutoff is used. A reverse Fourier transform is computed based on the modified electron density map. Secondly, the authors assume that a better electron density map will result by using the observed magnitudes of the structure factors combined with the phases calculated in the reverse transform. After convergence has been reached, more atomic positions and less extraneous peaks are observed in the refined electron density map. The starting model need not be very large to achieve success with PHASER; successful phase refinement has been achieved with a starting model that consists of only 5% of the total scattering power of the full molecule. The second part of the thesis discusses three crystal structure determinations.

  4. Uncertainty in retained austenite measurements applied to individual crystallographic orientations

    Science.gov (United States)

    Creuziger, A.; Gnäupel-Herold, T.

    2015-04-01

    A technique to measure the phase volume fraction of an individual orientation and the uncertainty in the measurement is demonstrated in this paper. The technique of complete pole figure averaging using neutron diffraction was used to assess the phase fraction of retained austenite in transformation induced plasticity (TRIP) steels and quantify the uncertainty in the phase fraction. In parallel, an ensemble of orientation distribution functions was calculated to assess crystallographic volume fractions of particular orientations and the uncertainty of these volume fractions using Monte Carlo techniques. These methods were combined to measure the retained austenite phase volume fraction of an individual orientation.

  5. Hydrophilic Pt nanoflowers: synthesis, crystallographic analysis and catalytic performance.

    Science.gov (United States)

    Mourdikoudis, Stefanos; Altantzis, Thomas; Liz-Marzán, Luis M; Bals, Sara; Pastoriza-Santos, Isabel; Pérez-Juste, Jorge

    2016-05-21

    Water-soluble Pt nanoflowers (NFs) were prepared by diethylene glycol-mediated reduction of Pt acetylacetonate (Pt(acac) 2 ) in the presence of polyethylenimine. Advanced electron microscopy analysis showed that the NFs consist of multiple branches with a truncated cubic morphology and different crystallographic orientations. We demonstrate that the nature of the solvent strongly influences the resulting morphology. The catalytic performance of the Pt NFs in 4-nitrophenol reduction was found to be superior to that of other nanoparticle-based catalysts. Additionally, the Pt NFs display good catalytic reusability with no loss of activity after five consecutive cycles.

  6. Crystallographic refinement by simulated annealing: Application to crambin

    International Nuclear Information System (INIS)

    Bruenger, A.T.; Yale Univ., New Haven, CT; Harvard Univ., Cambridge, MA; Karplus, M.; Petsko, G.A.

    1989-01-01

    A detailed description of the method of crystallographic refinement by simulated annealing is presented. To test the method, it has been applied to a 1.5 A resolution X-ray structure of crambin. The dependence of the success of the simulated annealing protocol with respect to the temperature of the heating stage is discussed. Optimal success is achieved at relatively high temperatures. Regardless of the protocol used, the molecular-dynamics refined structure always yields an improved R factor compared with restrained least-squares refinement without manual re-fitting. The differences between the various refined structures and the corresponding electron density maps are discussed. (orig.)

  7. Treatment of advanced, recurrent, resistant to previous treatments basal and squamous cell skin carcinomas with a synergistic formulation of interferons. Open, prospective study

    Directory of Open Access Journals (Sweden)

    Lopez-Saura Pedro

    2009-07-01

    Full Text Available Abstract Background Aggressive non-melanoma skin cancer (deeply infiltrating, recurrent, and morphea form lesions are therapeutically challenging because they require considerable tissue loss and may demand radical disfiguring surgery. Interferons (IFN may provide a non-surgical approach to the management of these tumors. The aim of this work was to evaluate the effect of a formulation containing IFNs-α and -γ in synergistic proportions on patients with recurrent, advanced basal cell (BCC or squamous cell skin carcinomas (SCSC. Methods Patients with extensive, recurrent, resistant to other procedures BCC or SCSC received the IFN formulation peri- and intralesionally, three times per week for 3 weeks. They had been previously treated with surgery and/or radiotherapy or chemotherapy. Thirteen weeks after the end of treatment, the original lesion sites were examined for histological evidence of remaining tumor. Results Sixteen elder (median 70 years-old patients were included. They beared 12 BCC and 4 SCSC ranging from 1.5 to 12.5 cm in the longest dimension. At the end of treatment 47% CR (complete tumor elimination, 40% PR (>30% tumor reduction, and 13% stable disease were obtained. None of the patients relapsed during the treatment period. The median duration of the response was 38 months. Only one patient with complete response had relapsed until today. Principal adverse reactions were influenza-like symptoms well known to occur with interferon therapy, which were well tolerated. Conclusion The peri- and intralesional combination of IFNs-α and -γ was safe and showed effect for the treatment of advanced, recurrent and resistant to previous treatments of BCC and SCSC in elder patients. This is the first report of such treatment in patients with advance non-melanoma skin cancer. The encouraging result justifies further confirmatory trials. Trial registration Current Controlled Trials RPCEC00000052.

  8. Treatment of advanced, recurrent, resistant to previous treatments basal and squamous cell skin carcinomas with a synergistic formulation of interferons. Open, prospective study

    International Nuclear Information System (INIS)

    Anasagasti-Angulo, Lorenzo; Garcia-Vega, Yanelda; Barcelona-Perez, Silvia; Lopez-Saura, Pedro; Bello-Rivero, Iraldo

    2009-01-01

    Aggressive non-melanoma skin cancer (deeply infiltrating, recurrent, and morphea form lesions) are therapeutically challenging because they require considerable tissue loss and may demand radical disfiguring surgery. Interferons (IFN) may provide a non-surgical approach to the management of these tumors. The aim of this work was to evaluate the effect of a formulation containing IFNs-α and -γ in synergistic proportions on patients with recurrent, advanced basal cell (BCC) or squamous cell skin carcinomas (SCSC). Patients with extensive, recurrent, resistant to other procedures BCC or SCSC received the IFN formulation peri- and intralesionally, three times per week for 3 weeks. They had been previously treated with surgery and/or radiotherapy or chemotherapy. Thirteen weeks after the end of treatment, the original lesion sites were examined for histological evidence of remaining tumor. Sixteen elder (median 70 years-old) patients were included. They beared 12 BCC and 4 SCSC ranging from 1.5 to 12.5 cm in the longest dimension. At the end of treatment 47% CR (complete tumor elimination), 40% PR (>30% tumor reduction), and 13% stable disease were obtained. None of the patients relapsed during the treatment period. The median duration of the response was 38 months. Only one patient with complete response had relapsed until today. Principal adverse reactions were influenza-like symptoms well known to occur with interferon therapy, which were well tolerated. The peri- and intralesional combination of IFNs-α and -γ was safe and showed effect for the treatment of advanced, recurrent and resistant to previous treatments of BCC and SCSC in elder patients. This is the first report of such treatment in patients with advance non-melanoma skin cancer. The encouraging result justifies further confirmatory trials. Current Controlled Trials RPCEC00000052

  9. Characterization of Crystallographic Structures Using Bragg-Edge Neutron Imaging at the Spallation Neutron Source

    Directory of Open Access Journals (Sweden)

    Gian Song

    2017-12-01

    Full Text Available Over the past decade, wavelength-dependent neutron radiography, also known as Bragg-edge imaging, has been employed as a non-destructive bulk characterization method due to its sensitivity to coherent elastic neutron scattering that is associated with crystalline structures. Several analysis approaches have been developed to quantitatively determine crystalline orientation, lattice strain, and phase distribution. In this study, we report a systematic investigation of the crystal structures of metallic materials (such as selected textureless powder samples and additively manufactured (AM Inconel 718 samples, using Bragg-edge imaging at the Oak Ridge National Laboratory (ORNL Spallation Neutron Source (SNS. Firstly, we have implemented a phenomenological Gaussian-based fitting in a Python-based computer called iBeatles. Secondly, we have developed a model-based approach to analyze Bragg-edge transmission spectra, which allows quantitative determination of the crystallographic attributes. Moreover, neutron diffraction measurements were carried out to validate the Bragg-edge analytical methods. These results demonstrate that the microstructural complexity (in this case, texture plays a key role in determining the crystallographic parameters (lattice constant or interplanar spacing, which implies that the Bragg-edge image analysis methods must be carefully selected based on the material structures.

  10. Modeling the characteristic etch morphologies along specific crystallographic orientations by anisotropic chemical etching

    Directory of Open Access Journals (Sweden)

    Kun-Dar Li

    2018-02-01

    Full Text Available To improve the advanced manufacturing technology for functional materials, a sophisticated control of chemical etching process is highly demanded, especially in the fields of environment and energy related applications. In this study, a phase-field-based model is utilized to investigate the etch morphologies influenced by the crystallographic characters during anisotropic chemical etching. Three types of etching modes are inspected theoretically, including the isotropic, and preferred oriented etchings. Owing to the specific etching behavior along the crystallographic directions, different characteristic surface structures are presented in the simulations, such as the pimple-like, pyramidal hillock and ridge-like morphologies. In addition, the processing parameters affecting the surface morphological formation and evolution are also examined systematically. According to the numerical results, the growth mechanism of surface morphology in a chemical etching is revealed distinctly. While the etching dynamics plays a dominant role on the surface formation, the characteristic surface morphologies corresponding to the preferred etching direction become more apparent. As the atomic diffusion turned into a determinative factor, a smoothened surface would appear, even under the anisotropic etching conditions. These simulation results provide fundamental information to enhance the development and application of anisotropic chemical etching techniques.

  11. Modeling the characteristic etch morphologies along specific crystallographic orientations by anisotropic chemical etching

    Science.gov (United States)

    Li, Kun-Dar; Miao, Jin-Ru

    2018-02-01

    To improve the advanced manufacturing technology for functional materials, a sophisticated control of chemical etching process is highly demanded, especially in the fields of environment and energy related applications. In this study, a phase-field-based model is utilized to investigate the etch morphologies influenced by the crystallographic characters during anisotropic chemical etching. Three types of etching modes are inspected theoretically, including the isotropic, and preferred oriented etchings. Owing to the specific etching behavior along the crystallographic directions, different characteristic surface structures are presented in the simulations, such as the pimple-like, pyramidal hillock and ridge-like morphologies. In addition, the processing parameters affecting the surface morphological formation and evolution are also examined systematically. According to the numerical results, the growth mechanism of surface morphology in a chemical etching is revealed distinctly. While the etching dynamics plays a dominant role on the surface formation, the characteristic surface morphologies corresponding to the preferred etching direction become more apparent. As the atomic diffusion turned into a determinative factor, a smoothened surface would appear, even under the anisotropic etching conditions. These simulation results provide fundamental information to enhance the development and application of anisotropic chemical etching techniques.

  12. Acanthamoeba polyphaga mimivirus NDK: preliminary crystallographic analysis of the first viral nucleoside diphosphate kinase

    International Nuclear Information System (INIS)

    Jeudy, Sandra; Coutard, Bruno; Lebrun, Régine; Abergel, Chantal

    2005-01-01

    A. polyphaga mimivirus, the largest known double-stranded DNA virus, is the first virus to exhibit a nucleoside diphosphate kinase gene. The expression and crystallization of the viral NDK are reported. The complete sequence of the largest known double-stranded DNA virus, Acanthamoeba polyphaga mimivirus, has recently been determined [Raoult et al. (2004 ▶), Science, 306, 1344–1350] and revealed numerous genes not expected to be found in a virus. A comprehensive structural and functional study of these gene products was initiated [Abergel et al. (2005 ▶), Acta Cryst. F61, 212–215] both to better understand their role in the virus physiology and to obtain some clues to the origin of DNA viruses. Here, the preliminary crystallographic analysis of the viral nucleoside diphosphate kinase protein is reported. The crystal belongs to the cubic space group P2 1 3, with unit-cell parameter 99.425 Å. The self-rotation function confirms that there are two monomers per asymmetric unit related by a twofold non-crystallographic axis and that the unit cell thus contains four biological entities

  13. Acanthamoeba polyphaga mimivirus NDK: preliminary crystallographic analysis of the first viral nucleoside diphosphate kinase

    Energy Technology Data Exchange (ETDEWEB)

    Jeudy, Sandra [Information Génomique et Structurale, CNRS UPR 2589, 31 Chemin Joseph Aiguier, 13402 Marseille CEDEX 20 (France); Coutard, Bruno [Architecture et Fonction des Macromolecules Biologiques, CNRS UMR 6098, 31 Chemin Joseph Aiguier, 13402 Marseille CEDEX 20 (France); Lebrun, Régine [IBSM, 31 Chemin Joseph Aiguier, 13402 Marseille CEDEX 20 (France); Abergel, Chantal, E-mail: chantal.abergel@igs.cnrs-mrs.fr [Information Génomique et Structurale, CNRS UPR 2589, 31 Chemin Joseph Aiguier, 13402 Marseille CEDEX 20 (France)

    2005-06-01

    A. polyphaga mimivirus, the largest known double-stranded DNA virus, is the first virus to exhibit a nucleoside diphosphate kinase gene. The expression and crystallization of the viral NDK are reported. The complete sequence of the largest known double-stranded DNA virus, Acanthamoeba polyphaga mimivirus, has recently been determined [Raoult et al. (2004 ▶), Science, 306, 1344–1350] and revealed numerous genes not expected to be found in a virus. A comprehensive structural and functional study of these gene products was initiated [Abergel et al. (2005 ▶), Acta Cryst. F61, 212–215] both to better understand their role in the virus physiology and to obtain some clues to the origin of DNA viruses. Here, the preliminary crystallographic analysis of the viral nucleoside diphosphate kinase protein is reported. The crystal belongs to the cubic space group P2{sub 1}3, with unit-cell parameter 99.425 Å. The self-rotation function confirms that there are two monomers per asymmetric unit related by a twofold non-crystallographic axis and that the unit cell thus contains four biological entities.

  14. PR-10 proteins as potential mediators of melatonin-cytokinin cross-talk in plants: crystallographic studies of LlPR-10.2B isoform from yellow lupine.

    Science.gov (United States)

    Sliwiak, Joanna; Sikorski, Michal; Jaskolski, Mariusz

    2018-04-06

    LlPR-10.2B, a Pathogenesis-related class 10 (PR-10) protein from yellow lupine (Lupinus luteus) was crystallized in complex with melatonin, an emerging important plant regulator and antioxidant. The structure reveals two molecules of melatonin bound in the internal cavity of the protein, plus a very well-defined electron density near the cavity entrance, corresponding to an unknown ligand molecule comprised of two flat rings, which is most likely a product of melatonin transformation. In a separate LlPR-10.2B co-crystallization experiment with an equimolar mixture of melatonin and trans-zeatin, which is a cytokinin phytohormone well recognized as a PR-10-binding partner, a quaternary 1 : 1 : 1 : 1 complex was formed, in which one of the melatonin-binding sites has been substituted with trans-zeatin, whereas the binding of melatonin at the second binding site and binding of the unknown ligand are undisturbed. This unusual complex, when compared with the previously described PR-10/trans-zeatin complexes and with the emerging structural information about melatonin binding by PR-10 proteins, provides intriguing insights into the role of PR-10 proteins in phytohormone regulation in plants, especially with the involvement of melatonin, and implicates the PR-10 proteins as low-affinity melatonin binders under the conditions of elevated melatonin concentration. Atomic coordinates and processed structure factors corresponding to the final models of the LlPR-10.2B/melatonin and LlPR-10.2B/melatonin + trans-zeatin complexes have been deposited with the Protein Data Bank (PDB) under the accession codes 5MXB and 5MXW. The corresponding raw X-ray diffraction images have been deposited in the RepOD Repository at the Interdisciplinary Centre for Mathematical and Computational Modelling (ICM) of the University of Warsaw, Poland, and are available for download with the following Digital Object Identifiers (DOI): https://doi.org/10.18150/repod.9923638 and https://doi.org/10

  15. Towards automated crystallographic structure refinement with phenix.refine

    Energy Technology Data Exchange (ETDEWEB)

    Afonine, Pavel V., E-mail: pafonine@lbl.gov; Grosse-Kunstleve, Ralf W.; Echols, Nathaniel; Headd, Jeffrey J.; Moriarty, Nigel W. [Lawrence Berkeley National Laboratory, One Cyclotron Road, MS64R0121, Berkeley, CA 94720 (United States); Mustyakimov, Marat; Terwilliger, Thomas C. [Los Alamos National Laboratory, M888, Los Alamos, NM 87545 (United States); Urzhumtsev, Alexandre [CNRS–INSERM–UdS, 1 Rue Laurent Fries, BP 10142, 67404 Illkirch (France); Université Henri Poincaré, Nancy 1, BP 239, 54506 Vandoeuvre-lès-Nancy (France); Zwart, Peter H. [Lawrence Berkeley National Laboratory, One Cyclotron Road, MS64R0121, Berkeley, CA 94720 (United States); Adams, Paul D. [Lawrence Berkeley National Laboratory, One Cyclotron Road, MS64R0121, Berkeley, CA 94720 (United States); University of California Berkeley, Berkeley, CA 94720 (United States)

    2012-04-01

    phenix.refine is a program within the PHENIX package that supports crystallographic structure refinement against experimental data with a wide range of upper resolution limits using a large repertoire of model parameterizations. This paper presents an overview of the major phenix.refine features, with extensive literature references for readers interested in more detailed discussions of the methods. phenix.refine is a program within the PHENIX package that supports crystallographic structure refinement against experimental data with a wide range of upper resolution limits using a large repertoire of model parameterizations. It has several automation features and is also highly flexible. Several hundred parameters enable extensive customizations for complex use cases. Multiple user-defined refinement strategies can be applied to specific parts of the model in a single refinement run. An intuitive graphical user interface is available to guide novice users and to assist advanced users in managing refinement projects. X-ray or neutron diffraction data can be used separately or jointly in refinement. phenix.refine is tightly integrated into the PHENIX suite, where it serves as a critical component in automated model building, final structure refinement, structure validation and deposition to the wwPDB. This paper presents an overview of the major phenix.refine features, with extensive literature references for readers interested in more detailed discussions of the methods.

  16. International summer school on macromolecular crystallographic computing. Final report

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1998-08-01

    The School was the seventh in a series of International Union of Crystallography (IUCr) Crystallographic Symposia. The format of the School was formal lectures in the morning, tutorials in the afternoon, and software demonstrations and more lectures in the evening. The full program which left both the organizers and attendees exhausted, reflects the current state of excitement in the field of macromolecular structure determination using the technique of X-ray crystallography. The new and improved technologies and techniques described in these Proceedings are contributing to that growth and at the same time, as pointed out in the paper given by Sussman, creating challenges for the Protein Data Bank (PDB). As the School progressed, the authors were struck by the similarities to events which took place in small molecule crystallography beginning some 20 to 25 years ago. Growth then was fueled by the advent of new algorithms, affordable computer hardware, and good software. So it is today for macromolecular crystallography, but with the added bonus of the Internet which is changing how scientist conduct their research. Flack presented this view as part of his on-going contribution to how crystallographers use the Internet. After presentations discussing structures en masse they returned to the more traditional mode of presentation which parallels the determination of a single macromolecular structure: data collection -- phasing -- model building and visualization -- refinement.

  17. Crystallographic Stability of Metastable Phase Formed by Containerless Processing in REFeO3 (RE: Rare-Earth Element)

    Science.gov (United States)

    Kuribayashi, Kazuhiko; Kumar, M. S. Vijaya

    2012-01-01

    Undercooling a melt often facilitates a metastable phase to nucleate preferentially. Although the classical nucleation theory shows that the most critical factor for forming a metastable phase is the interface free energy, the crystallographic stability is also indispensable for the phase to be frozen at ambient temperature. In compound materials such as oxides, authors have suggested that the decisive factors for forming a critical nucleus are not only the free energy difference but also the difference of the entropy of fusion between stable and metastable phases. In the present study, using REFeO3 (RE: rare-earth element) as a model material, we investigate the formation of a metastable phase from undercooled melts with respect to the competitive nucleation and crystallographical stabilities of both phases.

  18. Timing of dose relative to sexual intercourse attempt in previous sildenafil citrate users treated with tadalafil: a geographical comparison from a single arm, open-label study.

    Science.gov (United States)

    Rubio-Aurioles, Eusebio; Glina, Sidney; Abdo, Carmita H N; Hernandez-Serrano, Ruben; Rampazzo, Claudia; Sotomayor, Mariano; West, Teena M; Gallagher, Gabrielle L; Lenero, Enrique

    2009-10-01

    Previous research has demonstrated that sildenafil citrate users alter dosing-sexual attempt behavior when switched to tadalafil. The impact of geography and culture on sexual behavior with phosphodiesterase type 5 (PDE5) inhibitor treatment has not been fully investigated. To describe and compare the changes in dosing-sexual attempt behavior with sildenafil citrate vs. tadalafil treatment across four distinct geographies: Asia, Australia/New Zealand (ANZ), Central Eastern Europe/Middle East (CEE/ME), and Latin America (LA). Data from a single-arm, open-label clinical trial conducted in 21 countries from November 2002 to May 2004 were used in this analysis. Men with erectile dysfunction and a history of > or =6-week prior sildenafil citrate use continued sildenafil citrate treatment for 4 weeks then switched to tadalafil for 8 weeks. Dosing instructions were provided. Timing of dose and sexual intercourse was assessed through patient diaries for the final 4 weeks of each treatment period. A total of 2,760 men were enrolled: Asia 15.8%; ANZ 29.4%; CEE/ME 19.7%; LA 35.1%. The median time from dosing to intercourse was significantly increased during tadalafil treatment across all geographical regions; however, the magnitude of increase differed significantly by geography (P geography. However, the extent to which sexual behavior alters is not uniform across geographical regions, suggesting that dosing instructions and duration of drug effectiveness, in combination with personal and cultural preferences, may determine sexual behavior with PDE5 inhibitor use.

  19. Prognostic factors in multiple myeloma: definition of risk groups in 410 previously untreated patients: a Grupo Argentino de Tratamiento de la Leucemia Aguda study.

    Science.gov (United States)

    Corrado, C; Santarelli, M T; Pavlovsky, S; Pizzolato, M

    1989-12-01

    Four hundred ten previously untreated multiple myeloma patients entered onto two consecutive Grupo Argentino de Tratamiento de la Leucemia Aguda (GATLA) protocols were analyzed to identify significant prognostic factors influencing survival. The univariate analysis selected the following variables: performance status, renal function, percentage of bone marrow plasma cells at diagnosis, hemoglobin, and age. A multivariate analysis showed that performance status, renal function, percentage of bone marrow plasma cells, hemoglobin, and age were the best predictive variables for survival. A score was assigned to each patient according to these variables, which led to their classification in three groups: good, intermediate, and poor risk, with a probability of survival of 26% and 10% at 96 months, and 5% at 56 months, and median survival of 60, 37, and 14 months, respectively (P = .0000). In our patient population, this model proved to be superior to the Durie-Salmon staging system in defining prognostic risk groups, and separating patients with significantly different risks within each Durie-Salmon stage.

  20. Crystallographically controlled crystal-plastic deformation of zircon in shear zones

    Science.gov (United States)

    Kovaleva, Elizaveta; Klötzli, Urs

    2014-05-01

    Plastically-deformed zircons from various types of strained natural metamorphic rocks have been investigated in-situ by electron backscatter diffraction analysis (EBSD), allowing crystallographic orientation mapping at high spatial resolution. Plastic deformation often forms under the control of grain-internal heterogeneities. At the crystal structure scale deformation is controlled by the physical anisotropy of the lattice. Three most common slip systems in zircon are [100]{010}, [010]{001} and [001]{010} (Leroux et. al., 1999; Reddy et. al., 2007). They are genetically connected with the main zircon crystallographic directions: [001] (c-axis), [100] and [010] (a and b axes). Atomic models show weak planes normal to these directions that preferably evolve to glide planes in the deforming crystal. The visualization of seismic (elastic) properties of zircon with the MATLAB toolbox MTEX shows a similar pattern. The slowest S-wave velocities are observed in directions parallel to [100], [010] and [001] crystallographic directions. The highest Young's modulus values lie in the same directions. In natural zircon grains, the common slip systems are preferably activated when zircon is hosted by rheologically comparatively weaker phases or a fine-grained matrix. In these cases zircon behaves as a rigid clast. During progressive deformation high deviatoric stresses together with high strain rates concentrate at crystal tips, as shown by numerical modeling. Softer host phases allow more degrees of freedom for zircon to be deformed according to its crystallographic and internal properties. These conclusions are supported by the misorientation axes density distribution maps, derived with MTEX. Deformed zircon hosted by a relatively soft phase (mostly biotite) develops a crystallographic preferred orientation (CPO), which has not been documented for zircon before. At the same time deformation of zircon hosted by a rheologically stronger matrix causes the activation of less

  1. Recommendations for Conducting Differential Item Functioning (DIF) Analyses for Students with Disabilities Based on Previous DIF Studies. Research Report. ETS RR-11-34

    Science.gov (United States)

    Buzick, Heather; Stone, Elizabeth

    2011-01-01

    The purpose of this study is to help ensure that strategies for differential item functioning (DIF) detection for students with disabilities are appropriate and lead to meaningful results. We surveyed existing DIF studies for students with disabilities and describe them in terms of study design, statistical approach, sample characteristics, and…

  2. Prospective monitoring and self-report of previous falls among older women at high risk of falls and fractures: a study of comparison and agreement

    Science.gov (United States)

    Garcia, Patrícia A.; Dias, João M. D.; Silva, Silvia L. A.; Dias, Rosângela C.

    2015-01-01

    Background: The identification of the occurrence of falls is an important step for screening and for rehabilitation processes for the elderly. The methods of monitoring these events are susceptible to recording biases, and the choice of the most accurate method remains challenging. Objectives: (i) To investigate the agreement between retrospective self-reporting and prospective monitoring of methods of recording falls, and (ii) to compare the retrospective self-reporting of falls and the prospective monitoring of falls and recurrent falls over a 12-month period among older women at high risk of falls and fractures. Method: A total of 118 community-dwelling older women with low bone density were recruited. The incidence of falls was monitored prospectively in 116 older women (2 losses) via monthly phone calls over the course of a year. At the end of this monitoring period, the older women were asked about their recall of falls in the same 12-month period. The agreement between the two methods was analyzed, and the sensitivity and specificity of self-reported previous falls in relation to the prospective monitoring were calculated. Results: There was moderate agreement between the prospective monitoring and the retrospective self-reporting of falls in classifying fallers (Kappa=0.595) and recurrent fallers (Kappa=0.589). The limits of agreement were 0.35±1.66 falls. The self-reporting of prior falls had a 67.2% sensitivity and a 94.2% specificity in classifying fallers among older women and a 50% sensitivity and a 98.9% specificity in classifying recurrent fallers. Conclusion: Self-reporting of falls over a 12-month period underestimated 32.8% of falls and 50% of recurrent falls. The findings recommend caution if one is considering replacing monthly monitoring with annual retrospective questioning. PMID:26083603

  3. Long-term clinical and economic outcomes in previously untreated paediatric patients with severe haemophilia A: A nationwide real-world study with 700 person-years.

    Science.gov (United States)

    Vepsäläinen, K; Riikonen, P; Lassila, R; Arola, M; Huttunen, P; Lähteenmäki, P; Möttönen, M; Selander, T; Martikainen, J

    2018-03-01

    For previously untreated patients (PUPs) with severe haemophilia A in Finland for the past 2 decades, the standard practice has been to start early primary prophylaxis. We evaluated the long-term clinical outcomes and costs of treatment with high-dose prophylaxis in PUPs from birth to adolescence, including immune tolerance induction (ITI). From the medical records of all PUPs born between June 1994 and May 2013 in Finland, we retrospectively extracted data on clinical outcomes and healthcare use. Using linear mixed models, we analysed longitudinal clinical outcome data. To analyse skewed cost data, including zero costs, we applied hurdle regression. All 62 patients received early regular prophylaxis; totally, they have had treatment for nearly 700 patient-years. The median age of starting home treatment was 1.1 years. The mean (SD) annual treatment costs (€ per kg) were 4391€ (3852). For ages 1-3, ITI comprised over half of the costs; in other groups, prophylactic FVIII treatment dominated. With these high costs, however, clinical outcomes were desirable; median (IQR) ABR was low at 0.19 (0.07-0.46) and so was AJBR at 0.06 (0-0.24). Thirteen (21%) patients developed a clinically significant inhibitor, 10 (16%) with a high titre. All ITIs were successful. The mean costs for ITI were 383 448€ (259 085). The expected ITI payback period was 1.81 (95% CI 0.62-12.12) years. Early high-dose prophylaxis leads to excellent long-term clinical outcomes, and early childhood ITI therapy seems to turn cost-neutral generally already in 2 years. © 2018 John Wiley & Sons Ltd.

  4. Placental complications after a previous cesarean section

    OpenAIRE

    Milošević Jelena; Lilić Vekoslav; Tasić Marija; Radović-Janošević Dragana; Stefanović Milan; Antić Vladimir

    2009-01-01

    Introduction The incidence of cesarean section has been rising in the past 50 years. With the increased number of cesarean sections, the number of pregnancies with the previous cesarean section rises as well. The aim of this study was to establish the influence of the previous cesarean section on the development of placental complications: placenta previa, placental abruption and placenta accreta, as well as to determine the influence of the number of previous cesarean sections on the complic...

  5. A Comparative Study of the Previously Graduated Dentists' Knowledge versus those Recently Graduated as to Proper Prescription of Interaoral Radiography and Panoramic Views

    OpenAIRE

    Bardal R.; Rahimi R.; Ahmadi Motamayel F.

    2011-01-01

    Statement of Problems: The first step to decrease the patients' exposure to unnecessary radiography radiation is the proper prescription of radiography. . Purpose: The purpose of this study was to evaluate the knowledge of general dental practitioners as to proper prescription of intraoral radiography and panoramic views. Materials and Method: In this study, a questionnaire on the dentists' knowledge about the proper prescription of dental radiography was used. A total of eighty one general d...

  6. The change in motivating factors influencing commencement, adherence and retention to a supervised resistance training programme in previously sedentary post-menopausal women: a prospective cohort study.

    Science.gov (United States)

    Viljoen, Janet Erica; Christie, Candice Jo-Anne

    2015-03-12

    Understanding motivators for exercise participation in post-menopausal women may impact retention to exercise programmes and inform intervention trial designs. The purpose of this investigation was to assess self-reported motivational factors influencing adherence and retention to a 24-week progressive resistance training programme. Post-menopausal females (n = 34) were passively recruited to undertake a 24-week progressive resistance training protocol, in small-group sessions, on three non-consecutive days of the week. Attendance was recorded by the researcher. Qualitative reports were sourced from the sample for four phases of the study: pre-study (prior to week 1), recruitment (week 1), during study (weeks 2 - 24), and post-intervention (beyond week 24). Responses were categorised according to ten descriptors: specific health index improvement, education, flexibility of time, social contact, conscience (loyalty to the researcher), wellness, weight management, organisation parameters (pertaining to the study programme) and enjoyment of the exercises. Of the initial sample, 76.5% (n = 26) met the specified ≥80% attendance criterion. The primary findings were that motivation to volunteer for the study was driven by a perceived need for a structured exercise programme (50% of respondents). A commitment to the researcher was the primary motivator for continued adherence to the study for 50% of participants. Social contact with other participants was cited by 60% of the sample as the primary reason for adherence for the full duration of 24 weeks. A desire to maintain the "wellness" derived from the programme was cited by 60% as a reason for continuing an exercise routine post-study. This study identified that routine and supervision initially attract women to exercise programmes, while social cohesion of the group setting contributes to retention over time. Understanding the changing nature of motivating factors may contribute to better overall adherence

  7. Protein crystallography for non-crystallographers, or how to get the best (but not more) from published macromolecular structures

    Science.gov (United States)

    Wlodawer, Alexander; Minor, Wladek; Dauter, Zbigniew; Jaskolski, Mariusz

    2015-01-01

    The number of macromolecular structures deposited in the Protein Data Bank now exceeds 45 000, with the vast majority determined using crystallographic methods. Thousands of studies describing such structures have been published in the scientific literature, and 14 Nobel prizes in chemistry or medicine have been awarded to protein crystallographers. As important as these structures are for understanding the processes that take place in living organisms and also for practical applications such as drug design, many non-crystallographers still have problems with critical evaluation of the structural literature data. This review attempts to provide a brief outline of technical aspects of crystallography and to explain the meaning of some parameters that should be evaluated by users of macromolecular structures in order to interpret, but not over-interpret, the information present in the coordinate files and in their description. A discussion of the extent of the information that can be gleaned from the coordinates of structures solved at different resolution, as well as problems and pitfalls encountered in structure determination and interpretation are also covered. PMID:18034855

  8. Influence of different kinds of rolling on the crystallographic texture and magnetic induction of a NOG 3 wt% Si steel

    Energy Technology Data Exchange (ETDEWEB)

    Silva, J.M.; Baêta Júnior, E.S.; Moraes, N.R.D.C.; Botelho, R.A. [Department of Mechanical and Materials Engineering, Military Institute of Engineering (IME), Praça General Tibúrcio, 80,Urca, Rio de Janeiro/RJ (Brazil); Felix, R.A.C. [Scientific Instrumentation and Mechanical Technology Laboratory, Brazilian Center for Physics Research (CBPF), Rua Dr. Xavier Sigaud, 150-Urca, Rio de Janeiro-RJ (Brazil); Brandao, L., E-mail: brandao@ime.eb.br [Department of Mechanical and Materials Engineering, Military Institute of Engineering (IME), Praça General Tibúrcio, 80,Urca, Rio de Janeiro/RJ (Brazil)

    2017-01-01

    The purpose of this work was to study the influence of different kinds of rolling on the magnetic properties of NOG steel, an electric steel widely used in electrical motors. These properties are highly correlated with the crystallographic texture of the material, which can be changed by rolling. Three kinds of rolling were examined: conventional rolling, cross-rolling and asymmetrical rolling. The crystallographic texture was determined by X-ray diffraction and the magnetic properties were calculated from a theoretical model that related the magnetic induction to crystallographic texture through the anisotropy energy. The results show that cross-rolling yields higher values of magnetic induction than the other processes. - Highlights: • The B{sub 50} of NOG steels was evaluated via texture for different rolling processes. • On comparison to all processes used, the cross-rolling led to highest average B{sub 50}. • Cross-rolling enhances Goss and γ-fiber after annealing. • The better B{sub 50} values were obtained for symmetrical and cross-rolling processes. • For asymmetric rolling process, cylinder diameter ratio changed slightly the texture.

  9. Identification and H(D)-bond energies of C-H(D)Cl interactions in chloride-haloalkane clusters: a combined X-ray crystallographic, spectroscopic, and theoretical study.

    Science.gov (United States)

    Serebryanskaya, Tatiyana V; Novikov, Alexander S; Gushchin, Pavel V; Haukka, Matti; Asfin, Ruslan E; Tolstoy, Peter M; Kukushkin, Vadim Yu

    2016-05-18

    The cationic (1,3,5-triazapentadiene)Pt(II) complex [Pt{NH[double bond, length as m-dash]C(N(CH2)5)N(Ph)C(NH2)[double bond, length as m-dash]NPh}2]Cl2 ([]Cl2) was crystallized from four haloalkane solvents giving [][Cl2(CDCl3)4], [][Cl2(CHBr3)4], [][Cl2(CH2Cl2)2], and [][Cl2(C2H4Cl2)2] solvates that were studied by X-ray diffraction. In the crystal structures of [][Cl2(CDCl3)4] and [][Cl2(CHBr3)4], the Cl(-) ion interacts with two haloform molecules via C-DCl(-) and C-HCl(-) contacts, thus forming the negatively charged isostructural clusters [Cl(CDCl3)2](-) and [Cl(CHBr3)2](-). In the structures of [][Cl2(CH2Cl2)2] and [][Cl2(C2H4Cl2)2], cations [](2+) are linked to a 3D-network by a system of H-bondings including one formed by each Cl(-) ion with CH2Cl2 or C2H4Cl2 molecules. The lengths and energies of these H-bonds in the chloride-haloalkane clusters were analyzed by DFT calculations (M06 functional) including AIM analysis. The crystal packing noticeably affected the geometry of the clusters, and energy of C-HCl(-) hydrogen bonds ranged from 1 to 6 kcal mol(-1). An exponential correlation (R(2) > 0.98) between the calculated Cl(-)H distances and the energies of the corresponding contacts was found and used to calculate hydrogen bond energies from the experimental Cl(-)H distances. Predicted energy values (3.3-3.9 kcal mol(-1) for the [Cl(CHCl3)2](-) cluster) are in a reasonable agreement with the energy of the Cl3C-HCl(-) bond estimated using ATRFTIR spectroscopy (2.7 kcal mol(-1)).

  10. The possibility of previous epidemiological data to serve as baseline for future national oral health surveys--a study in Vietnam.

    NARCIS (Netherlands)

    Palenstein Helderman, W.H. van; Truin, G.J.; Can, N.; Khanh, N.D.

    2001-01-01

    AIM: The purpose of this paper is to review the most recent epidemiological data (1985-2000) on dental caries and periodontal diseases in Vietnam in an attempt to obtain a 'baseline' for future national oral health surveys. METHODS: Studies on periodontal diseases and caries were included when CPITN

  11. Does hyperbaric oxygen treatment have the potential to increase salivary flow rate and reduce xerostomia in previously irradiated head and neck cancer patients? A pilot study

    DEFF Research Database (Denmark)

    Forner, Lone; Hansen, Ole Hyldegaard; von Brockdorff, Annet Schack

    2011-01-01

    Irradiated head and neck cancer survivors treated in the Hyperbaric Oxygen (HBO) Unit, Copenhagen University Hospital, spontaneously reported improvement of radiation-induced dry mouth feeling. The aim of this pilot study was to evaluate salivary flow rate and xerostomia before and after HBO...

  12. Alfalfa (Medicago sativa L.) is tolerant to higher levels of salinity than previous guidelines indicated: Implications of field and greenhouse studies

    Science.gov (United States)

    Putnam, Daniel H.; Benes, Sharon; Galdi, Giuliano; Hutmacher, Bob; Grattan, Steve

    2017-04-01

    Alfalfa (Medicago sativa L.) is the most widely grown leguminous forage crop in North America and is valued for high productivity, quality, economic value, and for dairy productivity. Alfalfa has historically been classified as moderately sensitive to saline conditions, with yield declines predicted at >2 dS/m in the saturated soil paste extract. However, greenhouse, sand tank, and field studies over the past five years have confirmed that alfalfa can be grown with limited negative effects at much higher salinity levels. A broad collection of alfalfa varieties has exhibited a range of resistance at irrigation water salinities >5 dS/m ECw in greenhouse trials, with significant variation due to variety. USDA-ARS sand tank studies indicated similar or greater tolerances closer to 8 dS/m in the soil water, in addition to confirmation of significant varietal differences. A three-year field study on clay loam soil with applications of 5-7 dS/m ECw irrigation water indicated normal yields and excellent stand survivability. A second field study in the same soil type with levels from 8-10 dS/m ECw showed yield reductions of 10-15% but economic yields were still achieved at those levels. Field and greenhouse studies were conducted with mixed salt saline sodic waters typical of the San Joaquin Valley of California. Field evaluation of variety performance was subject to greater variation due to secondary salinity-soil interactions including water infiltration and crusting problems, not only salinity per-se. Thus, adequate irrigation water availability to the crop may be as important as salinity in impacting yields under field conditions. Once established, the deep-rooted characteristics of alfalfa enable utilization of deeper subsurface moisture, even at moderate to high salinity levels, as documented by USDA lysimeter studies. Significant advantages to salinity-tolerant varieties have been observed. It will be important to consider specific management factors which may enable

  13. A crystallographic texture perspective formability investigation of aluminium 5052 alloy sheets at various annealing temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Narayanasamy, R. [Department of Production Engineering, National Institute of Technology, Tiruchirappalli - 620015, Tamilnadu (India); Ravindran, R. [Department of Mechanical Engineering, VLB Janakiammal College of Engineering and Technology, Coimbatore - 641042, Tamilnadu (India)], E-mail: mceravindran@yahoo.co.in; Manonmani, K. [Department of Mechanical Engineering, Government College of Technology, Coimbatore - 641013, Tamilnadu (India)], E-mail: manokmani@yahoo.co.in; Satheesh, J. [Department of Production Engineering, National Institute of Technology, Tiruchirappalli - 620015, Tamilnadu (India)

    2009-05-15

    Formability, an important mechanical property of the sheet metal is strongly reliant on the crystallographic texture. Consequently deep drawability is also influenced. This paper deals with the perspective of crystallographic texture and its relevance with the formability of AA 5052 aluminium alloy sheet of 2 mm thickness annealed at four different temperatures namely 200 deg. C, 250 deg. C, 300 deg. C and 350 deg. C. Forming limit diagrams determined and plotted experimentally, their crystallographic textures obtained and their ODF plots prepared by X-ray diffraction were analyzed. The Forming limit diagrams (FLDs) of AA 5052 sheets annealed under different temperatures were examined with respect to the crystallographic texture point of view. The FLDs and crystallographic textures were then correlated with normal anisotropy of the sheet metal. It was found that the formability of aluminium alloy AA 5052 annealed at 350 deg. C possessed good formability, optimal texture and high normal anisotropy value.

  14. Effect of benzalkonium chloride?free travoprost on intraocular pressure and ocular surface symptoms in patients with glaucoma previously on latanoprost: an open-label study

    OpenAIRE

    Lopes, Joao F.; Hubatsch, Douglas A.; Amaris, Patricia

    2015-01-01

    Background Prostaglandin analogs reduce intraocular pressure (IOP) in patients with open-angle glaucoma or ocular hypertension; however, these medications may affect the ocular surface and elicit ocular discomfort when preserved with benzalkonium chloride (BAK). Methods This was an open-label, single-arm study conducted in Latin America from February 2012 to May 2013. Patients with open-angle glaucoma or ocular hypertension who were intolerant of latanoprost 0.005?% were transitioned to recei...

  15. Preliminary crystallographic analysis of the Megavirus superoxide dismutase

    International Nuclear Information System (INIS)

    Lartigue, Audrey; Philippe, Nadège; Jeudy, Sandra; Abergel, Chantal

    2012-01-01

    The preliminary crystallographic analysis of the Megavirus chilensis superoxide dismutase Mg277 is reported. The crystals belonged to space group P4 1 2 1 2 or P4 3 2 1 2, with one dimer per asymmetric unit. Megavirus chilensis, a close relative of the Mimivirus giant virus, is able to replicate in Acanthamoeba castellanii. The first step of viral infection involves the internalization of the virions in host vacuoles. It has been experimentally demonstrated that Mimivirus particles contain many proteins capable of resisting oxidative stress, as encountered in the phagocytic process. These proteins are conserved in Megavirus, which has an additional gene (Mg277) encoding a putative superoxide dismutase. The Mg277 ORF product was overexpressed in Escherichia coli, purified and crystallized. A SAD data set was collected to 2.24 Å resolution at the selenium peak wavelength on the BM30 beamline at the ESRF from a single crystal of selenomethionine-substituted recombinant superoxide dismutase protein

  16. Crystallization, Spectral, Crystallographical, and Thermoanalytical Studies of Succinobucol Polymorphism

    Czech Academy of Sciences Publication Activity Database

    Jurček, Ondřej; Lahtinen, M.; Wimmer, Zdeněk; Drašar, P.; Kolehmainen, E.

    2012-01-01

    Roč. 101, č. 5 (2012), s. 1794-1802 ISSN 0022-3549 R&D Projects: GA MŠk 2B06024; GA MŠk(CZ) OC10001 Institutional research plan: CEZ:AV0Z50380511 Keywords : succinobucol * atherosclerosis * diabetes Subject RIV: CC - Organic Chemistry Impact factor: 3.130, year: 2012

  17. X-Ray Crystallographic Studies on Acetylcholinesterase and Related Enzymes.

    Science.gov (United States)

    1999-10-01

    Initial small-scale experiments in which the recombinant virus was used to infect Spodoptera frugifera sf9 cells resulted in successful expression...acceleration of diffusion for cat- ionic esters in ChEs arose by evolution of two additional modules. The first module is a surface trap for cationic

  18. Crystallographic study of FABP5 as an intracellular endocannabinoid transporter

    Energy Technology Data Exchange (ETDEWEB)

    Sanson, Benoît; Wang, Tao [Brookhaven National Laboratory, Upton, NY 11973-5000 (United States); Sun, Jing; Wang, Liqun; Kaczocha, Martin [Stony Brook University, Stony Brook, NY 11794-5213 (United States); Ojima, Iwao [Stony Brook University, Stony Brook, NY 1794-3400 (United States); Stony Brook University, Stony Brook, NY 11794-3400 (United States); Deutsch, Dale, E-mail: dale.deutsch@stonybrook.edu [Stony Brook University, Stony Brook, NY 11794-5213 (United States); Stony Brook University, Stony Brook, NY 11794-3400 (United States); Li, Huilin, E-mail: dale.deutsch@stonybrook.edu [Brookhaven National Laboratory, Upton, NY 11973-5000 (United States); Stony Brook University, Stony Brook, NY 11794-5213 (United States); Stony Brook University, Stony Brook, NY 11794-3400 (United States)

    2014-02-01

    FABP5 was recently found to intracellularly transport endocannabinoid signaling lipids. The structures of FABP5 complexed with two endocannabinoids and an inhibitor were solved. Human FABP5 was found to dimerize via a domain-swapping mechanism. This work will help in the development of inhibitors to raise endocannabinoid levels. In addition to binding intracellular fatty acids, fatty-acid-binding proteins (FABPs) have recently been reported to also transport the endocannabinoids anandamide (AEA) and 2-arachidonoylglycerol (2-AG), arachidonic acid derivatives that function as neurotransmitters and mediate a diverse set of physiological and psychological processes. To understand how the endocannabinoids bind to FABPs, the crystal structures of FABP5 in complex with AEA, 2-AG and the inhibitor BMS-309403 were determined. These ligands are shown to interact primarily with the substrate-binding pocket via hydrophobic interactions as well as a common hydrogen bond to the Tyr131 residue. This work advances our understanding of FABP5–endocannabinoid interactions and may be useful for future efforts in the development of small-molecule inhibitors to raise endocannabinoid levels.

  19. A crystallographic study of group I niobate perovskites

    OpenAIRE

    Peel, Martin D.

    2015-01-01

    In this work, X-ray and neutron powder diffraction experiments and complementary solid-state NMR spectroscopy are used to characterise NaNbO₃-based perovskite phases. Samples of NaNbO₃, KₓNa₁₋ₓNbO₃ and LiₓNa₁₋ₓNbO₃ are synthesised using a variety of techniques and subsequently characterised. For NaNbO₃, it is observed that at least two room temperature perovskite phases can co-exist, P and Q, and that each phase can be formed exclusively by manipulating the synthetic approach utilised. Phase ...

  20. A multicenter phase I/II study of obatoclax mesylate administered as a 3- or 24-hour infusion in older patients with previously untreated acute myeloid leukemia.

    Directory of Open Access Journals (Sweden)

    Aaron D Schimmer

    Full Text Available An open-label phase I/II study of single-agent obatoclax determined a maximum tolerated dose (MTD and schedule, safety, and efficacy in older patients (≥ 70 yr with untreated acute myeloid leukemia (AML.Phase I evaluated the safety of obatoclax infused for 3 hours on 3 consecutive days (3 h × 3 d in 2-week cycles. Initial obatoclax dose was 30 mg/day (3 h × 3 d; n = 3. Obatoclax was increased to 45 mg/day (3 h × 3 d if ≤ 1 patient had a dose-limiting toxicity (DLT and decreased to 20 mg/day (3 h × 3 d if DLT occurred in ≥ 2 patients. In the phase II study, 12 patients were randomized to receive obatoclax at the dose identified during phase I (3 h × 3 d or 60 mg/day administered by continuous infusion over 24 hours for 3 days (24 h × 3 d to determine the morphologic complete response rate.In phase I, two of three patients receiving obatoclax 30 mg/day (3 h × 3 d experienced grade 3 neurologic DLTs (confusion, ataxia, and somnolence. Obatoclax was decreased to 20 mg/day (3 h × 3 d. In phase II, no clinically relevant safety differences were observed between the 20 mg/day (3 h × 3 d; n = 7 and 60 mg/day (24 h × 3 d; n = 5 arms. Neurologic and psychiatric adverse events were most common and were generally transient and reversible. Complete response was not achieved in any patient.Obatoclax 20 mg/day was the MTD (3 h × 3 d in older patients with AML. In the schedules tested, single-agent obatoclax was not associated with an objective response. Evaluation in additional subgroups or in combination with other chemotherapy modalities may be considered for future study.ClinicalTrials.gov NCT00684918.

  1. A multicenter phase I/II study of obatoclax mesylate administered as a 3- or 24-hour infusion in older patients with previously untreated acute myeloid leukemia.

    Science.gov (United States)

    Schimmer, Aaron D; Raza, Azra; Carter, Thomas H; Claxton, David; Erba, Harry; DeAngelo, Daniel J; Tallman, Martin S; Goard, Carolyn; Borthakur, Gautam

    2014-01-01

    An open-label phase I/II study of single-agent obatoclax determined a maximum tolerated dose (MTD) and schedule, safety, and efficacy in older patients (≥ 70 yr) with untreated acute myeloid leukemia (AML). Phase I evaluated the safety of obatoclax infused for 3 hours on 3 consecutive days (3 h × 3 d) in 2-week cycles. Initial obatoclax dose was 30 mg/day (3 h × 3 d; n = 3). Obatoclax was increased to 45 mg/day (3 h × 3 d) if ≤ 1 patient had a dose-limiting toxicity (DLT) and decreased to 20 mg/day (3 h × 3 d) if DLT occurred in ≥ 2 patients. In the phase II study, 12 patients were randomized to receive obatoclax at the dose identified during phase I (3 h × 3 d) or 60 mg/day administered by continuous infusion over 24 hours for 3 days (24 h × 3 d) to determine the morphologic complete response rate. In phase I, two of three patients receiving obatoclax 30 mg/day (3 h × 3 d) experienced grade 3 neurologic DLTs (confusion, ataxia, and somnolence). Obatoclax was decreased to 20 mg/day (3 h × 3 d). In phase II, no clinically relevant safety differences were observed between the 20 mg/day (3 h × 3 d; n = 7) and 60 mg/day (24 h × 3 d; n = 5) arms. Neurologic and psychiatric adverse events were most common and were generally transient and reversible. Complete response was not achieved in any patient. Obatoclax 20 mg/day was the MTD (3 h × 3 d) in older patients with AML. In the schedules tested, single-agent obatoclax was not associated with an objective response. Evaluation in additional subgroups or in combination with other chemotherapy modalities may be considered for future study. ClinicalTrials.gov NCT00684918.

  2. Effect of benzalkonium chloride-free travoprost on intraocular pressure and ocular surface symptoms in patients with glaucoma previously on latanoprost: an open-label study.

    Science.gov (United States)

    Lopes, Joao F; Hubatsch, Douglas A; Amaris, Patricia

    2015-11-12

    Prostaglandin analogs reduce intraocular pressure (IOP) in patients with open-angle glaucoma or ocular hypertension; however, these medications may affect the ocular surface and elicit ocular discomfort when preserved with benzalkonium chloride (BAK). This was an open-label, single-arm study conducted in Latin America from February 2012 to May 2013. Patients with open-angle glaucoma or ocular hypertension who were intolerant of latanoprost 0.005 % were transitioned to receive once-daily BAK-free travoprost 0.004 % containing polyquaternium-1 (Travatan® preserved with POLYQUAD® [PQ], Alcon Laboratories, Inc; Fort Worth, TX) for 12 weeks. Mean change in IOP from baseline (primary efficacy endpoint) and the percentage of patients who achieved a target IOP of ≤18 mmHg were evaluated at all on-therapy visits. Ocular hyperemia, patient preference, and self-projected adherence were assessed at week 12. Adverse events (AEs) were monitored throughout the study. All enrolled patients were included in the analysis (n = 191); the majority of patients (90.6 %, n = 173/191) completed the study. Mean (SD) patient age was 67.5 (11.3) years, and mean baseline IOP was 14.8 mmHg. Mean IOP was reduced by 0.94 mmHg at week 6 and by 1.09 mmHg at week 12 (P glaucoma or ocular hypertension who were intolerant of latanoprost. BAK-free travoprost 0.004 % is a viable alternative for patients who require switching their IOP-lowering medications because of tolerability issues. ClinicalTrials.gov identifier, NCT01510145.

  3. Tendon Length, Calf Muscle Atrophy, and Strength Deficit After Acute Achilles Tendon Rupture: Long-Term Follow-up of Patients in a Previous Study.

    Science.gov (United States)

    Heikkinen, Juuso; Lantto, Iikka; Piilonen, Juuso; Flinkkilä, Tapio; Ohtonen, Pasi; Siira, Pertti; Laine, Vesa; Niinimäki, Jaakko; Pajala, Ari; Leppilahti, Juhana

    2017-09-20

    In this prospective study, we used magnetic resonance imaging (MRI) to assess long-term Achilles tendon length, calf muscle volume, and muscle fatty degeneration after surgery for acute Achilles tendon rupture. From 1998 to 2001, 60 patients at our center underwent surgery for acute Achilles tendon rupture followed by early functional postoperative rehabilitation. Fifty-five patients were reexamined after a minimum duration of follow-up of 13 years (mean, 14 years), and 52 of them were included in the present study. Outcome measures included Achilles tendon length, calf muscle volume, and fatty degeneration measured with MRI of both the affected and the uninjured leg. The isokinetic plantar flexion strength of both calves was measured and was correlated with the structural findings. The Achilles tendon was, on average, 12 mm (95% confidence interval [CI] = 8.6 to 15.6 mm; p muscles were 63 cm (13%; p muscle atrophy. Increased Achilles tendon length is associated with smaller calf muscle volumes and persistent plantar flexion strength deficits after surgical repair of Achilles tendon rupture. Strength deficits and muscle volume deficits are partly compensated for by FHL hypertrophy, but 11% to 13% deficits in soleus and gastrocnemius muscle volumes and 12% to 18% deficits in plantar flexion strength persist even after long-term follow-up. Therapeutic Level II. See Instructions for Authors for a complete description of levels of evidence.

  4. Outcomes following detection of low level plasma HIV RNA in HIV-infected patients previously virologically suppressed on antiretroviral therapy: a retrospective observational study.

    Science.gov (United States)

    Warren, Annabelle M; Cheng, Allen C; Watson, Kerrie; Lewin, Sharon R; Hoy, Jennifer F

    2017-06-01

    Progressively sensitive assays for plasma HIV RNA have led to increased detection of plasma HIV RNA between 20 and 200 copies/ml, known as low level viremia (LLV) when recurrent or persistent, in HIV-infected patients on antiretroviral therapy (ART). The aim of this study was to determine outcomes following initial detection of LLV in an Australian cohort. A retrospective study using the HIV Service Database (Alfred Hospital) included all patients on ART who recorded plasma HIV RNA 20-200 copies/mL following prior virological suppression (viral load (VL) HIV RNA 200 copies/mL. Factors associated with LLV included co-morbid type 2 diabetes, shorter prior virological suppression and lower nadir CD4 cell count. Clinician management of VL 20-200 copies/mL was generally conservative, with infrequent requests for genotypic analysis (3.3% cases) or change in ART (<1% cases). LLV following virological suppression is common, and occurred as an isolated viral blip in half the patients. Those patients with persistent or recurrent LLV had higher rates of type 2 diabetes, shorter prior virological suppression and lower nadir CD4 cell count.

  5. Low Resolution Refinement of Atomic Models Against Crystallographic Data.

    Science.gov (United States)

    Nicholls, Robert A; Kovalevskiy, Oleg; Murshudov, Garib N

    2017-01-01

    This review describes some of the problems encountered during low-resolution refinement and map calculation. Refinement is considered as an application of Bayes' theorem, allowing combination of information from various sources including crystallographic experimental data and prior chemical and structural knowledge. The sources of prior knowledge relevant to macromolecules include basic chemical information such as bonds and angles, structural information from reference models of known homologs, knowledge about secondary structures, hydrogen bonding patterns, and similarity of non-crystallographically related copies of a molecule. Additionally, prior information encapsulating local conformational conservation is exploited, keeping local interatomic distances similar to those in the starting atomic model. The importance of designing an accurate likelihood function-the only link between model parameters and observed data-is emphasized. The review also reemphasizes the importance of phases, and describes how the use of raw observed amplitudes could give a better correlation between the calculated and "true" maps. It is shown that very noisy or absent observations can be replaced by calculated structure factors, weighted according to the accuracy of the atomic model. This approach helps to smoothen the map. However, such replacement should be used sparingly, as the bias toward errors in the model could be too much to avoid. It is in general recommended that, whenever a new map is calculated, map quality should be judged by inspection of the parts of the map where there is no atomic model. It is also noted that it is advisable to work with multiple blurred and sharpened maps, as different parts of a crystal may exhibit different degrees of mobility. Doing so can allow accurate building of atomic models, accounting for overall shape as well as finer structural details. Some of the results described in this review have been implemented in the programs REFMAC5, Pro

  6. Sharing electronic structure and crystallographic data with ETSF_IO

    Science.gov (United States)

    Caliste, D.; Pouillon, Y.; Verstraete, M. J.; Olevano, V.; Gonze, X.

    2008-11-01

    We present a library of routines whose main goal is to read and write exchangeable files (NetCDF file format) storing electronic structure and crystallographic information. It is based on the specification agreed inside the European Theoretical Spectroscopy Facility (ETSF). Accordingly, this library is nicknamed ETSF_IO. The purpose of this article is to give both an overview of the ETSF_IO library and a closer look at its usage. ETSF_IO is designed to be robust and easy to use, close to Fortran read and write routines. To facilitate its adoption, a complete documentation of the input and output arguments of the routines is available in the package, as well as six tutorials explaining in detail various possible uses of the library routines. Catalogue identifier: AEBG_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEBG_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Gnu Lesser General Public License No. of lines in distributed program, including test data, etc.: 63 156 No. of bytes in distributed program, including test data, etc.: 363 390 Distribution format: tar.gz Programming language: Fortran 95 Computer: All systems with a Fortran95 compiler Operating system: All systems with a Fortran95 compiler Classification: 7.3, 8 External routines: NetCDF, http://www.unidata.ucar.edu/software/netcdf Nature of problem: Store and exchange electronic structure data and crystallographic data independently of the computational platform, language and generating software Solution method: Implement a library based both on NetCDF file format and an open specification (http://etsf.eu/index.php?page=standardization)

  7. Responses to A(H1N1)pdm09 influenza vaccines in participants previously vaccinated with seasonal influenza vaccine: a randomized, observer-blind, controlled study.

    Science.gov (United States)

    Roy-Ghanta, Sumita; Van der Most, Robbert; Li, Ping; Vaughn, David W

    2014-11-01

    Prior receipt of a trivalent seasonal influenza vaccine (TIV) can affect hemagglutination inhibition (HI) antibody responses to pandemic influenza vaccines. We investigated the effect of TIV priming on humoral responses to AS03-adjuvanted and nonadjuvanted A(H1N1)pdm09 vaccines, the role of AS03 on cell-mediated immune (CMI) responses, and vaccine safety. Healthy adults (aged 19-40 years) were randomized 1:1:1:1 to receive TIV or saline followed 4 months later by 2 doses, 3 weeks apart, of adjuvanted or nonadjuvanted A(H1N1)pdm09 vaccine and followed up to study end (day 507). Pre- and postvaccination responses of HI and neutralizing antibody, CD4(+)/CD8(+) T cells, memory B cells, and plasmablasts were assessed. Ninety-nine of the 133 participants enrolled completed the study. No vaccine-related serious adverse events were recorded. In TIV-primed participants, A(H1N1)pdm09-specific antibody and CD4(+) T-cell and memory B-cell responses to the pandemic vaccine tended to be diminished. Vaccine adjuvantation led to increased responses of vaccine-homologous and -heterologous HI and neutralizing antibodies and CD4(+) T cells, homologous memory B cells, and plasmablasts. In healthy adults, prior TIV administration decreased humoral and CMI responses to A(H1N1)pdm09 vaccine. Adjuvantation of A(H1N1)pdm09 antigen helped to overcome immune interference between the influenza vaccines. No safety concerns were observed. Clinical Trials.gov identifier NCT00707967. © The Author 2014. Published by Oxford University Press on behalf of the Infectious Diseases Society of America.

  8. Responses to A(H1N1)pdm09 Influenza Vaccines in Participants Previously Vaccinated With Seasonal Influenza Vaccine: A Randomized, Observer-Blind, Controlled Study

    Science.gov (United States)

    Roy-Ghanta, Sumita; Van der Most, Robbert; Li, Ping; Vaughn, David W.

    2014-01-01

    Background. Prior receipt of a trivalent seasonal influenza vaccine (TIV) can affect hemagglutination inhibition (HI) antibody responses to pandemic influenza vaccines. We investigated the effect of TIV priming on humoral responses to AS03-adjuvanted and nonadjuvanted A(H1N1)pdm09 vaccines, the role of AS03 on cell-mediated immune (CMI) responses, and vaccine safety. Methods. Healthy adults (aged 19–40 years) were randomized 1:1:1:1 to receive TIV or saline followed 4 months later by 2 doses, 3 weeks apart, of adjuvanted or nonadjuvanted A(H1N1)pdm09 vaccine and followed up to study end (day 507). Pre- and postvaccination responses of HI and neutralizing antibody, CD4+/CD8+ T cells, memory B cells, and plasmablasts were assessed. Results. Ninety-nine of the 133 participants enrolled completed the study. No vaccine-related serious adverse events were recorded. In TIV-primed participants, A(H1N1)pdm09-specific antibody and CD4+ T-cell and memory B-cell responses to the pandemic vaccine tended to be diminished. Vaccine adjuvantation led to increased responses of vaccine-homologous and -heterologous HI and neutralizing antibodies and CD4+ T cells, homologous memory B cells, and plasmablasts. Conclusions. In healthy adults, prior TIV administration decreased humoral and CMI responses to A(H1N1)pdm09 vaccine. Adjuvantation of A(H1N1)pdm09 antigen helped to overcome immune interference between the influenza vaccines. No safety concerns were observed. Registration. Clinical Trials.gov identifier NCT00707967. PMID:24864125

  9. [Coming-out, support from family of origin and relationship adjustment of lesbian mothers whose children were born in a previous heterosexual relationship: an exploratory study].

    Science.gov (United States)

    Vyncke, Johanna D; Julien, Danielle

    2005-01-01

    Lesbian couples differ from heterosexual couples in that they must develop their relationship within an environment that is generally unsympathetic to homosexuality, a fact that could accentuate the importance of family support. Furthermore, the disclosure of their sexual orientation by lesbian couples could also affect the support given by family members. The present study examines the effect of coming-out and family support on the relationship adjustment of lesbian mothers whose children were born within a heterosexual context. It was expected that family support would mediate the relationship between coming-out and relationship adjustment. Fifty-five lesbian mothers currently in a relationship answered questions about their perception of family support, on their coming-out behaviour and their relationship adjustment. Results revealed a positive relationship between coming-out and family support, and between family support and relationship adjustment, however no association was found between coming-out and relationship adjustment. The mediation model was therefore not confirmed. Finally, the authors discuss the implications of these results.

  10. RapidArc, intensity modulated photon and proton techniques for recurrent prostate cancer in previously irradiated patients: a treatment planning comparison study

    International Nuclear Information System (INIS)

    Weber, Damien C; Miralbell, Raymond; Wang, Hui; Cozzi, Luca; Dipasquale, Giovanna; Khan, Haleem G; Ratib, Osman; Rouzaud, Michel; Vees, Hansjoerg; Zaidi, Habib

    2009-01-01

    A study was performed comparing volumetric modulated arcs (RA) and intensity modulation (with photons, IMRT, or protons, IMPT) radiation therapy (RT) for patients with recurrent prostate cancer after RT. Plans for RA, IMRT and IMPT were optimized for 7 patients. Prescribed dose was 56 Gy in 14 fractions. The recurrent gross tumor volume (GTV) was defined on 18 F-fluorocholine PET/CT scans. Plans aimed to cover at least 95% of the planning target volume with a dose > 50.4 Gy. A maximum dose (D Max ) of 61.6 Gy was allowed to 5% of the GTV. For the urethra, D Max was constrained to 37 Gy. Rectal D Median was < 17 Gy. Results were analyzed using Dose-Volume Histogram and conformity index (CI 90 ) parameters. Tumor coverage (GTV and PTV) was improved with RA (V 95% 92.6 ± 7.9 and 83.7 ± 3.3%), when compared to IMRT (V 95% 88.6 ± 10.8 and 77.2 ± 2.2%). The corresponding values for IMPT were intermediate for the GTV (V 95% 88.9 ± 10.5%) and better for the PTV (V 95% 85.6 ± 5.0%). The percentages of rectal and urethral volumes receiving intermediate doses (35 Gy) were significantly decreased with RA (5.1 ± 3.0 and 38.0 ± 25.3%) and IMPT (3.9 ± 2.7 and 25.1 ± 21.1%), when compared to IMRT (9.8 ± 5.3 and 60.7 ± 41.7%). CI 90 was 1.3 ± 0.1 for photons and 1.6 ± 0.2 for protons. Integral Dose was 1.1 ± 0.5 Gy*cm 3 *10 5 for IMPT and about a factor three higher for all photon's techniques. RA and IMPT showed improvements in conformal avoidance relative to fixed beam IMRT for 7 patients with recurrent prostate cancer. IMPT showed further sparing of organs at risk

  11. Review of previous geophysical and geological studies

    Digital Repository Service at National Institute of Oceanography (India)

    Levchenko, O.V.; Neprochnov, Y.P.; Rao, D.G.; Subrahmanyam, C.; Murthy, K.S.R.

    stream_size 5 stream_content_type text/plain stream_name Mem_Geol_Soc_India_39_5.pdf.txt stream_source_info Mem_Geol_Soc_India_39_5.pdf.txt Content-Encoding ISO-8859-1 Content-Type text/plain; charset=ISO-8859-1 ...

  12. Crystallographic analysis of thin film surfaces using micro-probe reflexion high-energy electron diffraction

    International Nuclear Information System (INIS)

    Ichikawa, Masakazu; Doi, Takahisa; Hayakawa, Kazunobu

    1984-01-01

    Micro-probe reflexion high-energy electron diffraction using an electron beam having a 20nm beam diameter at a beam current of 8 nA, has been developed for performing crystallographic analyses of thin film and bulk crystal surfaces. High spatial resolution and high brightness have made it possible to perform analyses of thin films on substrates having fine structures without such sample preparation as thinning. A dark field imaging method using part of the diffraction spot intensity has also been developed. Using this method, it was found that atomic steps and dislocations on bulk and material-deposited Si surfaces can be observed. This shows the usefulness of the technique for studying crystal growth of thin films with mono-layer depth resolution. (author)

  13. The distribution function of crystalline orientation's usefulness in crystallographic texture analysis

    International Nuclear Information System (INIS)

    Hermida, J.D.; Pochettino, A.A.

    1982-01-01

    The theoretical fundaments of the Distribution Function of Crystalline Orientations (DFCO) are described and this method is compared with the usual description of the crystallographic texture by direct pole figures. Such function is applied to the study of a Zry-4 sample obtained from a tube belonging to a CANDU type fuel element. The DFCO is obtained from the pole figures (0002), (101-bar0) and (101-bar1). The results show the existence of six fundamental components of texture, which are enunciated below, in decreasing order of importance: (2-bar115) ; (3-bar128) ; (1-bar013) ; (2-bar114) ; (0001) ; (0001) . A much more complete view of the crystals' orientation state of such sample can be obtained by analyzing the weight and the distribution of the different components. (M.E.L.) [es

  14. Preparation, crystallization and preliminary crystallographic analysis of old yellow enzyme from Trypanosoma cruzi

    Energy Technology Data Exchange (ETDEWEB)

    Sugiyama, Shigeru [Maruwa Foods Co. Ltd, Tsutsui-cho 170-1, Yamatokoriyama, Nara 639-1123 (Japan); Tokuoka, Keiji [Department of Applied Chemistry, Graduate School of Engineering, Osaka University, 2-1 Yamada-Oka, Suita, Osaka 565-0871 (Japan); Uchiyama, Nahoko [Department of Molecular Behavioral Biology, Osaka Bioscience Institute, Osaka 565-0874 (Japan); Okamoto, Naoki; Okano, Yousuke; Matsumura, Hiroyoshi [Department of Applied Chemistry, Graduate School of Engineering, Osaka University, 2-1 Yamada-Oka, Suita, Osaka 565-0871 (Japan); Inaka, Koji [Maruwa Foods Co. Ltd, Tsutsui-cho 170-1, Yamatokoriyama, Nara 639-1123 (Japan); Urade, Yoshihiro [Department of Molecular Behavioral Biology, Osaka Bioscience Institute, Osaka 565-0874 (Japan); Inoue, Tsuyoshi, E-mail: inouet@chem.eng.osaka-u.ac.jp [Department of Applied Chemistry, Graduate School of Engineering, Osaka University, 2-1 Yamada-Oka, Suita, Osaka 565-0871 (Japan); Maruwa Foods Co. Ltd, Tsutsui-cho 170-1, Yamatokoriyama, Nara 639-1123 (Japan)

    2007-10-01

    Old yellow enzyme from Trypanosoma cruzi, has been crystallized using the hanging-drop vapour-diffusion method. Old yellow enzyme (OYE) is an NADPH oxidoreductase that contains a flavin mononucleotide as a prosthetic group. The OYE from Trypanosoma cruzi, which produces prostaglandin F{sub 2α}, a potent mediator of various physiological and pathological processes, from prostaglandin H2. The protein was recombinantly expressed and purified from Escherichia coli and was crystallized using the hanging-drop vapour-diffusion method. The crystal belongs to the monoclinic space group P2{sub 1}, with unit-cell parameters a = 56.3, b = 78.8, c = 78.8 Å, β = 93.4° and two molecules per asymmetric unit. The crystals were suitable for X-ray crystallographic studies and diffracted to 1.70 Å resolution. A Patterson search method is in progress using the structure of OYE from Pseudomonas putida as a starting model.

  15. Preoperative screening: value of previous tests.

    Science.gov (United States)

    Macpherson, D S; Snow, R; Lofgren, R P

    1990-12-15

    To determine the frequency of tests done in the year before elective surgery that might substitute for preoperative screening tests and to determine the frequency of test results that change from a normal value to a value likely to alter perioperative management. Retrospective cohort analysis of computerized laboratory data (complete blood count, sodium, potassium, and creatinine levels, prothrombin time, and partial thromboplastin time). Urban tertiary care Veterans Affairs Hospital. Consecutive sample of 1109 patients who had elective surgery in 1988. At admission, 7549 preoperative tests were done, 47% of which duplicated tests performed in the previous year. Of 3096 previous results that were normal as defined by hospital reference range and done closest to the time of but before admission (median interval, 2 months), 13 (0.4%; 95% CI, 0.2% to 0.7%), repeat values were outside a range considered acceptable for surgery. Most of the abnormalities were predictable from the patient's history, and most were not noted in the medical record. Of 461 previous tests that were abnormal, 78 (17%; CI, 13% to 20%) repeat values at admission were outside a range considered acceptable for surgery (P less than 0.001, frequency of clinically important abnormalities of patients with normal previous results with those with abnormal previous results). Physicians evaluating patients preoperatively could safely substitute the previous test results analyzed in this study for preoperative screening tests if the previous tests are normal and no obvious indication for retesting is present.

  16. Golimumab in patients with active rheumatoid arthritis who have previous experience with tumour necrosis factor inhibitors: results of a long-term extension of the randomised, double-blind, placebo-controlled GO-AFTER study through week 160

    NARCIS (Netherlands)

    Smolen, Josef S.; Kay, Jonathan; Landewé, Robert B. M.; Matteson, Eric L.; Gaylis, Norman; Wollenhaupt, Jurgen; Murphy, Frederick T.; Zhou, Yiying; Hsia, Elizabeth C.; Doyle, Mittie K.

    2012-01-01

    The aim of this study was to assess long-term golimumab therapy in patients with rheumatoid arthritis (RA) who discontinued previous tumour necrosis factor alpha (TNFα) inhibitor(s) for any reason. Results through week 24 of this multicentre, randomised, double-blind, placebo-controlled study of

  17. Towards automated crystallographic structure refinement with phenix.refine

    Science.gov (United States)

    Afonine, Pavel V.; Grosse-Kunstleve, Ralf W.; Echols, Nathaniel; Headd, Jeffrey J.; Moriarty, Nigel W.; Mustyakimov, Marat; Terwilliger, Thomas C.; Urzhumtsev, Alexandre; Zwart, Peter H.; Adams, Paul D.

    2012-01-01

    phenix.refine is a program within the PHENIX package that supports crystallographic structure refinement against experimental data with a wide range of upper resolution limits using a large repertoire of model parameterizations. It has several automation features and is also highly flexible. Several hundred parameters enable extensive customizations for complex use cases. Multiple user-defined refinement strategies can be applied to specific parts of the model in a single refinement run. An intuitive graphical user interface is available to guide novice users and to assist advanced users in managing refinement projects. X-ray or neutron diffraction data can be used separately or jointly in refinement. phenix.refine is tightly integrated into the PHENIX suite, where it serves as a critical component in automated model building, final structure refinement, structure validation and deposition to the wwPDB. This paper presents an overview of the major phenix.refine features, with extensive literature references for readers interested in more detailed discussions of the methods. PMID:22505256

  18. Crystallographic texture analysis of archaeological metals: interpretation of manufacturing techniques

    International Nuclear Information System (INIS)

    Artioli, G.

    2007-01-01

    Neutron probes and high energy X-rays are sources of primary importance for the non-invasive characterization of materials related to cultural heritage. Their employment in the characterization of archaeological metal objects, combined with the recent instrumental and computational developments in the field of crystallographic texture analysis (CTA) from diffraction data proves to be a powerful tool for the interpretation of ancient metal working techniques. Diffraction based CTA, when performed using penetrating probes and adequate detector coverage of reciprocal space, for example using large detector arrays and/or ToF mode, allows simultaneous identification and quantification of crystalline phases, besides the microstructural and textural characterization of the object, and it can be effectively used as a totally non-invasive tool for metallographic analysis. Furthermore, the chemical composition of the object may also be obtained by the simultaneous detection of prompt gamma rays induced by neutron activation, or by the fluorescence signal from high energy X-rays, in order to obtain a large amount of complementary information in a single experiment. The specific application of neutron CTA to the characterization of the manufacturing processes of prehistoric copper axes is discussed in detail. (orig.)

  19. Crystallographic texture analysis of archaeological metals: interpretation of manufacturing techniques

    Science.gov (United States)

    Artioli, G.

    2007-12-01

    Neutron probes and high energy X-rays are sources of primary importance for the non-invasive characterization of materials related to cultural heritage. Their employment in the characterization of archaeological metal objects, combined with the recent instrumental and computational developments in the field of crystallographic texture analysis (CTA) from diffraction data proves to be a powerful tool for the interpretation of ancient metal working techniques. Diffraction based CTA, when performed using penetrating probes and adequate detector coverage of reciprocal space, for example using large detector arrays and/or ToF mode, allows simultaneous identification and quantification of crystalline phases, besides the microstructural and textural characterization of the object, and it can be effectively used as a totally non-invasive tool for metallographic analysis. Furthermore, the chemical composition of the object may also be obtained by the simultaneous detection of prompt gamma rays induced by neutron activation, or by the fluorescence signal from high energy X-rays, in order to obtain a large amount of complementary information in a single experiment. The specific application of neutron CTA to the characterization of the manufacturing processes of prehistoric copper axes is discussed in detail.

  20. Development of crystallographic texture in CANDU calandria tubes

    International Nuclear Information System (INIS)

    Theaker, J.R.; Coleman, C.E.

    2002-01-01

    The Zircaloy-2 calandria tubes in a CANDU nuclear reactor separate the hot Zr-2.5Nb pressure tubes from the cool moderator. These tubes are about 6 m long, have an outside diameter of 132 mm, and a wall thickness of 1.4 mm. To date, their performance has been exemplary. A possible feature for future reactors is to increase the strength of these calandria tubes to reduce the economic consequences of a hypothetical accident. The current method of fabrication is to form a sheet of Zircaloy-2 into a cylinder, then weld along the length. In fixed-end burst tests such tubes always fracture in the weld area because of the differences in crystallographic texture between the parent metal and the weld; eliminating the weld would increase the strength and ductility of the tube. We have evaluated four manufacturing routes for seamless tubes. To realize high biaxial strength, we require a large fraction of basal plane normals in the radial direction, F R . This paper describes these manufacturing routes, the calandria tube properties generated by the individual manufacturing routes, and their applicability for the CANDU system. The results show that the biaxial strength of a seamless calandria tube becomes greater with an increase in F R . which is related to the amount of cold work used to make the tubes, with saturation in F R after about 95% cold work. The results are interpreted in terms of anisotropic factors determined from uniaxial tension tests. (author)

  1. Crystallization and preliminary crystallographic analysis of recombinant human galectin-1

    Energy Technology Data Exchange (ETDEWEB)

    Scott, Stacy A. [Institute for Glycomics, Gold Coast Campus, Griffith University, Queensland 4222 (Australia); Scott, Ken [School of Biological Sciences, University of Auckland, Auckland (New Zealand); Blanchard, Helen, E-mail: h.blanchard@griffith.edu.au [Institute for Glycomics, Gold Coast Campus, Griffith University, Queensland 4222 (Australia)

    2007-11-01

    Human galectin-1 has been cloned, expressed in E. coli, purified and crystallized in the presence of both lactose (ligand) and β-mercaptoethanol under six different conditions. The X-ray diffraction data obtained have enabled the assignment of unit-cell parameters for two novel crystal forms of human galectin-1. Galectin-1 is considered to be a regulator protein as it is ubiquitously expressed throughout the adult body and is responsible for a broad range of cellular regulatory functions. Interest in galectin-1 from a drug-design perspective is founded on evidence of its overexpression by many cancers and its immunomodulatory properties. The development of galectin-1-specific inhibitors is a rational approach to the fight against cancer because although galectin-1 induces a plethora of effects, null mice appear normal. X-ray crystallographic structure determination will aid the structure-based design of galectin-1 inhibitors. Here, the crystallization and preliminary diffraction analysis of human galectin-1 crystals generated under six different conditions is reported. X-ray diffraction data enabled the assignment of unit-cell parameters for crystals grown under two conditions, one belongs to a tetragonal crystal system and the other was determined as monoclinic P2{sub 1}, representing two new crystal forms of human galectin-1.

  2. Brillouin-zone database on the Bilbao Crystallographic Server.

    Science.gov (United States)

    Aroyo, Mois I; Orobengoa, Danel; de la Flor, Gemma; Tasci, Emre S; Perez-Mato, J Manuel; Wondratschek, Hans

    2014-03-01

    The Brillouin-zone database of the Bilbao Crystallographic Server (http://www.cryst.ehu.es) offers k-vector tables and figures which form the background of a classification of the irreducible representations of all 230 space groups. The symmetry properties of the wavevectors are described by the so-called reciprocal-space groups and this classification scheme is compared with the classification of Cracknell et al. [Kronecker Product Tables, Vol. 1, General Introduction and Tables of Irreducible Representations of Space Groups (1979). New York: IFI/Plenum]. The compilation provides a solution to the problems of uniqueness and completeness of space-group representations by specifying the independent parameter ranges of general and special k vectors. Guides to the k-vector tables and figures explain the content and arrangement of the data. Recent improvements and modifications of the Brillouin-zone database, including new tables and figures for the trigonal, hexagonal and monoclinic space groups, are discussed in detail and illustrated by several examples.

  3. Crystallographic Orientation Relationships (CORs) between rutile inclusions and garnet hosts: towards using COR frequencies as a petrogenetic indicator

    Science.gov (United States)

    Griffiths, Thomas; Habler, Gerlinde; Schantl, Philip; Abart, Rainer

    2017-04-01

    Crystallographic orientation relationships (CORs) between crystalline inclusions and their hosts are commonly used to support particular inclusion origins, but often interpretations are based on a small fraction of all inclusions in a system. The electron backscatter diffraction (EBSD) method allows collection of large COR datasets more quickly than other methods while maintaining high spatial resolution. Large datasets allow analysis of the relative frequencies of different CORs, and identification of 'statistical CORs', where certain limited degrees of freedom exist in the orientation relationship between two neighbour crystals (Griffiths et al. 2016). Statistical CORs exist in addition to completely fixed 'specific' CORs (previously the only type of COR considered). We present a comparison of three EBSD single point datasets (all N > 200 inclusions) of rutile inclusions in garnet hosts, covering three rock systems, each with a different geological history: 1) magmatic garnet in pegmatite from the Koralpe complex, Eastern Alps, formed at temperatures > 600°C and low pressures; 2) granulite facies garnet rims on ultra-high-pressure garnets from the Kimi complex, Rhodope Massif; and 3) a Moldanubian granulite from the southeastern Bohemian Massif, equilibrated at peak conditions of 1050°C and 1.6 GPa. The present study is unique because all datasets have been analysed using the same catalogue of potential CORs, therefore relative frequencies and other COR properties can be meaningfully compared. In every dataset > 94% of the inclusions analysed exhibit one of the CORs tested for. Certain CORs are consistently among the most common in all datasets. However, the relative abundances of these common CORs show large variations between datasets (varying from 8 to 42 % relative abundance in one case). Other CORs are consistently uncommon but nonetheless present in every dataset. Lastly, there are some CORs that are common in one of the datasets and rare in the remainder

  4. Using a conformation-dependent stereochemical library improves crystallographic refinement of proteins

    International Nuclear Information System (INIS)

    Tronrud, Dale E.; Berkholz, Donald S.; Karplus, P. Andrew

    2010-01-01

    A stereochemical library which defines the target values for main-chain bond lengths and angles as a function of the residue’s ϕ/ψ angles was tested in refinement. Use of this library allows the construction of models that conform to ideal geometry much better than previous libraries without degrading their fit to the diffraction data. The major macromolecular crystallographic refinement packages restrain models to ideal geometry targets defined as single values that are independent of molecular conformation. However, ultrahigh-resolution X-ray models of proteins are not consistent with this concept of ideality and have been used to develop a library of ideal main-chain bond lengths and angles that are parameterized by the ϕ/ψ angle of the residue [Berkholz et al. (2009 ▶), Structure, 17, 1316–1325]. Here, it is first shown that the new conformation-dependent library does not suffer from poor agreement with ultrahigh-resolution structures, whereas current libraries have this problem. Using the TNT refinement package, it is then shown that protein structure refinement using this conformation-dependent library results in models that have much better agreement with library values of bond angles with little change in the R values. These tests support the value of revising refinement software to account for this new paradigm

  5. Treatment rationale and study design for a randomized, double-blind, placebo-controlled phase II study evaluating onartuzumab (MetMAb) in combination with bevacizumab plus mFOLFOX-6 in patients with previously untreated metastatic colorectal cancer.

    Science.gov (United States)

    Bendell, Johanna C; Ervin, Thomas J; Gallinson, David; Singh, Jaswinder; Wallace, James A; Saleh, Mansoor N; Vallone, Marcy; Phan, See-Chun; Hack, Stephen P

    2013-09-01

    Dysregulation of the hepatocyte growth factor (HGF)/MET pathway is associated with poor prognosis, more aggressive biological characteristics of the tumor, and shortened survival in patients with metastatic colorectal cancer (mCRC). Onartuzumab (MetMAb) is a recombinant humanized monovalent monoclonal antibody directed against MET. We present the treatment rationale and protocol for an ongoing randomized multicenter placebo-controlled phase II study designed to evaluate the efficacy and safety of MetMAb combined with bevacizumab and mFOLFOX-6 (5-fluoruracil, leucovorin, and oxaliplatin). Eligible patients with previously untreated mCRC are randomized 1:1 to either mFOLFOX-6 combined with bevacizumab and placebo followed by 5-fluorouracil/leucovorin plus bevacizumab and placebo or mFOLFOX6, bevacizumab plus MetMAb followed by 5 FU/LV, bevacizumab, and MetMAb. The primary end point of this study is progression-free survival (PFS) in the intent-to-treat (ITT) population. Secondary end points include overall survival (OS), objective response rate, and safety. Subanalyses will be performed to evaluate the effect of MET receptor expression on study primary and secondary end points. Correlative studies will be performed on tissue- and blood-derived biomarkers related to both HGF/MET signaling and other associated pathway markers. Copyright © 2013 Elsevier Inc. All rights reserved.

  6. Concomitant and previous osteoporotic vertebral fractures.

    Science.gov (United States)

    Lenski, Markus; Büser, Natalie; Scherer, Michael

    2017-04-01

    Background and purpose - Patients with osteoporosis who present with an acute onset of back pain often have multiple fractures on plain radiographs. Differentiation of an acute osteoporotic vertebral fracture (AOVF) from previous fractures is difficult. The aim of this study was to investigate the incidence of concomitant AOVFs and previous OVFs in patients with symptomatic AOVFs, and to identify risk factors for concomitant AOVFs. Patients and methods - This was a prospective epidemiological study based on the Registry of Pathological Osteoporotic Vertebral Fractures (REPAPORA) with 1,005 patients and 2,874 osteoporotic vertebral fractures, which has been running since February 1, 2006. Concomitant fractures are defined as at least 2 acute short-tau inversion recovery (STIR-) positive vertebral fractures that happen concomitantly. A previous fracture is a STIR-negative fracture at the time of initial diagnostics. Logistic regression was used to examine the influence of various variables on the incidence of concomitant fractures. Results - More than 99% of osteoporotic vertebral fractures occurred in the thoracic and lumbar spine. The incidence of concomitant fractures at the time of first patient contact was 26% and that of previous fractures was 60%. The odds ratio (OR) for concomitant fractures decreased with a higher number of previous fractures (OR =0.86; p = 0.03) and higher dual-energy X-ray absorptiometry T-score (OR =0.72; p = 0.003). Interpretation - Concomitant and previous osteoporotic vertebral fractures are common. Risk factors for concomitant fractures are a low T-score and a low number of previous vertebral fractures in cases of osteoporotic vertebral fracture. An MRI scan of the the complete thoracic and lumbar spine with STIR sequence reduces the risk of under-diagnosis and under-treatment.

  7. Uterine rupture without previous caesarean delivery

    DEFF Research Database (Denmark)

    Thisted, Dorthe L. A.; H. Mortensen, Laust; Krebs, Lone

    2015-01-01

    OBJECTIVE: To determine incidence and patient characteristics of women with uterine rupture during singleton births at term without a previous caesarean delivery. STUDY DESIGN: Population based cohort study. Women with term singleton birth, no record of previous caesarean delivery and planned...... vaginal delivery (n=611,803) were identified in the Danish Medical Birth Registry (1997-2008). Medical records from women recorded with uterine rupture during labour were reviewed to ascertain events of complete uterine rupture. Relative Risk (RR) and adjusted Relative Risk Ratio (aRR) of complete uterine...... rupture with 95% confidence intervals (95% CI) were ascertained according to characteristics of the women and of the delivery. RESULTS: We identified 20 cases with complete uterine rupture. The incidence of complete uterine rupture among women without previous caesarean delivery was about 3...

  8. The predictive effect of fear-avoidance beliefs on low back pain among newly qualified health care workers with and without previous low back pain: a prospective cohort study

    DEFF Research Database (Denmark)

    Jensen, Jette Nygaard; Albertsen, Karen; Borg, Vilhelm

    2009-01-01

    and maintenance of LBP. Accordingly, the main objective of this study was to examine (1) the association between physical work load and LBP, (2) the predictive effect of fear-avoidance beliefs on the development of LBP, and (3) the moderating effect of fear-avoidance beliefs on the association between physical...... work load and LBP among cases with and without previous LBP....

  9. INTRODUCTION Previous reports have documented a high ...

    African Journals Online (AJOL)

    pregnancy if they were married, educated, had dental insurance, previously used dental services when not pregnant, or had knowledge about the possible connection between oral health and pregnancy outcome8. The purpose of this study was to explore the factors determining good oral hygiene among pregnant women ...

  10. Empowerment perceptions of educational managers from previously ...

    African Journals Online (AJOL)

    The perceptions of educational manag ers from previously disadvantaged primary and high schools in the Nelson Mandela Metropole regarding the issue of empowerment are outlined and the perceptions of educational managers in terms of various aspects of empowerment at different levels reflected. A literature study ...

  11. Laboratory Grouping Based on Previous Courses.

    Science.gov (United States)

    Doemling, Donald B.; Bowman, Douglas C.

    1981-01-01

    In a five-year study, second-year human physiology students were grouped for laboratory according to previous physiology and laboratory experience. No significant differences in course or board examination performance were found, though correlations were found between predental grade-point averages and grouping. (MSE)

  12. Birth after caesarean study – planned vaginal birth or planned elective repeat caesarean for women at term with a single previous caesarean birth: protocol for a patient preference study and randomised trial

    Directory of Open Access Journals (Sweden)

    Haslam Ross R

    2007-08-01

    Full Text Available Abstract Background For women who have a caesarean section in their preceding pregnancy, two care policies for birth are considered standard: planned vaginal birth and planned elective repeat caesarean. Currently available information about the benefits and harms of both forms of care are derived from retrospective and prospective cohort studies. There have been no randomised trials, and recognising the deficiencies in the literature, there have been calls for methodologically rigorous studies to assess maternal and infant health outcomes associated with both care policies. The aims of our study are to assess in women with a previous caesarean birth, who are eligible in the subsequent pregnancy for a vaginal birth, whether a policy of planned vaginal birth after caesarean compared with a policy of planned repeat caesarean affects the risk of serious complications for the woman and her infant. Methods/Design Design: Multicentred patient preference study and a randomised clinical trial. Inclusion Criteria: Women with a single prior caesarean presenting in their next pregnancy with a single, live fetus in cephalic presentation, who have reached 37 weeks gestation, and who do not have a contraindication to a planned VBAC. Trial Entry & Randomisation: Eligible women will be given an information sheet during pregnancy, and will be recruited to the study from 37 weeks gestation after an obstetrician has confirmed eligibility for a planned vaginal birth. Written informed consent will be obtained. Women who consent to the patient preference study will be allocated their preference for either planned VBAC or planned, elective repeat caesarean. Women who consent to the randomised trial will be randomly allocated to either the planned vaginal birth after caesarean or planned elective repeat caesarean group. Treatment Groups: Women in the planned vaginal birth group will await spontaneous onset of labour whilst appropriate. Women in the elective repeat

  13. Treatment Rationale and Design for J-AXEL: A Randomized Phase 3 Study Comparing Nab-Paclitaxel With Docetaxel in Patients With Previously Treated Advanced Non-Small-Cell Lung Cancer.

    Science.gov (United States)

    Yoneshima, Yasuto; Morita, Satoshi; Ando, Masahiko; Miura, Satoru; Yoshioka, Hiroshige; Abe, Tetsuya; Kato, Terufumi; Kondo, Masashi; Hosomi, Yukio; Hotta, Katsuyuki; Yamamoto, Nobuyuki; Kishimoto, Junji; Nakanishi, Yoichi; Okamoto, Isamu

    2017-01-01

    Nanoparticle albumin-bound (nab) paclitaxel is a promising new therapeutic agent for all histologic types of non-small-cell lung cancer (NSCLC). We recently performed a phase 2 study of weekly nab-paclitaxel in patients with previously treated advanced NSCLC, finding promising activity and acceptable toxicity for this regimen. We have now designed a randomized phase 3 intergroup study (J-AXEL, UMIN000017487) to examine the clinical benefit and safety of nab-paclitaxel compared to docetaxel in patients with previously treated advanced NSCLC. Patients are randomized to receive either docetaxel (60 mg/m 2 on day 1 every 3 weeks, control arm) or nab-paclitaxel (100 mg/m 2 on days 1, 8, and 15 every 3 weeks, experimental arm), with each drug being administered until disease progression or unacceptable toxicity. The study will evaluate the noninferiority of nab-paclitaxel relative to docetaxel for the primary end point of overall survival. If the primary objective is achieved, this study will provide evidence for a new alternative treatment option for patients with previously treated advanced NSCLC. Copyright © 2016 Elsevier Inc. All rights reserved.

  14. Crystallographic and magnetic properties of (C6D11ND3)CuBr3 and (Zn1-xMnx)3As2

    International Nuclear Information System (INIS)

    Vries, G.C. de.

    1989-08-01

    The investigations described concern the crystallographic and magnetic properties of the quasi one-dimensional (1d) ferromagnetic system (C 6 D 11 ND 3 )CuBr 3 (or CHAB) and the II-V type diluted magnetic semiconductor (Zn 1 - x Mn x ) 3 As 2 (or ZMA). Both compounds have been studied with various neutron scattering techniques. The crystallographic properties of CHAB and ZMA have been investigated by neutron diffraction. These diffraction experiments were carried out at the High Flux Reactor (HFR) at Petten, Netherlands. For the investigation of the static and dynamic magnetic properties of CHAB neutron scattering experiments were performed in Petten as well as other European reactor institutes. These investigations comprise a study of the 3d long-rate order and the 1d correlations of the magnetic moments, and a study of the behaviour of the linear spin-wave excitations

  15. Surface structure, crystallographic and ice-nucleating properties of cellulose

    Science.gov (United States)

    Hiranuma, Naruki; Möhler, Ottmar; Kiselev, Alexei; Saathoff, Harald; Weidler, Peter; Shutthanandan, Shuttha; Kulkarni, Gourihar; Jantsch, Evelyn; Koop, Thomas

    2015-04-01

    Increasing evidence of the high diversity and efficient freezing ability of biological ice-nucleating particles is driving a reevaluation of their impact upon climate. Despite their potential importance, little is known about their atmospheric abundance and ice nucleation efficiency, especially non-proteinaceous ones, in comparison to non-biological materials (e.g., mineral dust). Recently, microcrystalline cellulose (MCC; non-proteinaceous plant structural polymer) has been identified as a potential biological ice-nucleating particle. However, it is still uncertain if the ice-nucleating activity is specific to the MCC structure or generally relevant to all cellulose materials, such that the results of MCC can be representatively scaled up to the total cellulose content in the atmosphere to address its role in clouds and the climate system. Here we use the helium ion microscopy (HIM) imaging and the X-ray diffraction (XRD) technique to characterize the nanoscale surface structure and crystalline properties of the two different types of cellulose (MCC and fibrous cellulose extracted from natural wood pulp) as model proxies for atmospheric cellulose particles and to assess their potential accessibility for water molecules. To complement these structural characterizations, we also present the results of immersion freezing experiments using the cold stage-based droplet freezing BINARY (Bielefeld Ice Nucleation ARaY) technique. The HIM results suggest that both cellulose types have a complex porous morphology with capillary spaces between the nanoscale fibrils over the microfiber surface. These surface structures may make cellulose accessible to water. The XRD results suggest that the structural properties of both cellulose materials are in agreement (i.e., P21 space group; a=7.96 Å, b=8.35 Å, c=10.28 Å) and comparable to the crystallographic properties of general monoclinic cellulose (i.e., Cellulose Iβ). The results obtained from the BINARY measurements suggest

  16. Crystallographic transformation of limestone during calcination under CO2.

    Science.gov (United States)

    Valverde, Jose Manuel; Medina, Santiago

    2015-09-14

    The calcination reaction of limestone (CaCO3) to yield lime (CaO) is at the heart of many industrial applications as well as natural processes. In the recently emerged calcium-looping technology, CO2 capture is accomplished by the carbonation of CaO in a gas-solid reactor (carbonator). CaO is derived by the calcination of limestone in a calciner reactor under necessarily high CO2 partial pressure and high temperature. In situ X-ray diffraction (XRD) has been employed in this work to gain further insight into the crystallographic transformation that takes place during the calcination of limestone under CO2, at partial pressures (P) close to the equilibrium pressure (Peq) and at high temperature. Calcination under these conditions becomes extremely slow. The in situ XRD analysis presented here suggests the presence of an intermediate metastable CaO* phase stemming from the parent CaCO3 structure. According to the reaction mechanism proposed elsewhere, the exothermicity of the CaO* → CaO transformation and high values of P/Peq inhibit the nucleation of CaO at high temperatures. The wt% of CaO* remains at a relatively high level during slow calcination. Two diverse stages have been identified in the evolution of CaO crystallite size, L. Initially, L increases with CaCO3 conversion, following a logarithmic law. Slow calcination allows the crystallite size to grow up from a few nanometers at nucleation up to around 100 nm near the end of conversion. Otherwise, quick calcination at relatively lower CO2 concentrations limits CaO crystallite growth. Once calcination reaches an advanced state, the presence of CaO* drops to zero and the rate of increase of the CaO crystallite size is significantly hindered. Arguably, the first stage in CaO crystallite growth is driven by aggregation of the metastable CaO* nanocrystals, due to surface attractive forces, whereas the second one is consistent with sintering of the aggregated CaO crystals, and persists with time after full

  17. Understanding the Property-Activity Relationships of Polyhedral Cuprous Oxide Nanocrystals in Terms of Reactive Crystallographic Facets.

    Science.gov (United States)

    Feng, Yanlin; Chang, Yun; Sun, Xiujuan; Liu, Ning; Cheng, Yan; Feng, Yuqing; Zhang, Haiyuan; Li, Xi

    2017-04-01

    The property-activity relationship is usually established to understand the toxicity mechanism of nanomaterials. In the present study, different morphological Cu2O nanocrystals, octahedrons, truncated octahedrons, cuboctahedrons, and cubes, were synthesized to precisely tuning the {100} and {111} facet percentages in purpose of systematically investigating the toxicity role of crystallographic facets in BEAS-2B and RAW 264.7 cells. It was found that the toxicity of polyhedral Cu2O nanocrystals was highly dependent on the exposed {100} surface after short-term exposure because {100} facets could produce more reactive oxygen species (ROS) than {111} facets; however, after long-term exposure, their toxicity showed again the correlation with total surface property because toxic copper ions were largely released from the whole nanocrystal surface irrespective of {100} or {111} facet and this copper dissolution caused the collapse of surface crystals and the vanishing of ROS. This study reveals the potential hazard of crystallographic facets based on ROS and metal dissolution mechanism at the different exposure time. © The Author 2017. Published by Oxford University Press on behalf of the Society of Toxicology. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

  18. Influence of crystallographic texture in X70 pipeline steels on toughness anisotropy and delamination

    Science.gov (United States)

    Al-Jabr, Haytham M.

    The effects of microstructure and crystallographic texture in four commercially-produced API X70 pipeline steels and their relation to planar anisotropy of toughness and delamination were evaluated. The experimental steels were processed through either a hot strip mill, a Steckel mill, or a compact strip mill. Different processing routes were selected to obtain plates with potential variations in the microstructure and anisotropic characteristics. Tensile and Charpy impact testing were used to evaluate the mechanical properties in three orientations: longitudinal (L), transverse (T) and diagonal (D) with respect to the rolling direction to evaluate mechanical property anisotropy. The yield and tensile strengths were higher in the T orientation and toughness was lower in the D orientation for all plates. Delamination was observed in some of the ductile fracture surfaces of the impact samples. To further study the splitting behavior and effects on impact toughness, a modified impact test (MCVN) specimen with side grooves was designed to intensify induced stresses parallel to the notch root and thus facilitate evaluation of delamination. Scanning electron microscopy combined with electron backscattered diffraction (EBSD) were used to evaluate the grain size, microstructural constituents, and crystallographic texture to determine the factors leading to delamination and the anisotropy in toughness. The ferrite grain size is mainly responsible for the differences in DBTTs between the L and T orientations. The higher DBTT in the D orientation observed in pipeline steels is attributed to crystallographic texture. The higher DBTT in the D direction is due to the higher volume fraction of grains having their {100} planes parallel or close to the primary fracture plane for the D orientation. An equation based on a new "brittleness parameter," based on an assessment of grain orientations based on EBSD data, was developed to predict the changes in DBTTs with respect to sample

  19. Concurrent Chemoradiotherapy Followed by Consolidation Chemotherapy With Bi-Weekly Docetaxel and Carboplatin for Stage III Unresectable, Non-Small-Cell Lung Cancer: Clinical Application of a Protocol Used in a Previous Phase II Study

    International Nuclear Information System (INIS)

    Saitoh, Jun-Ichi; Saito, Yoshihiro; Kazumoto, Tomoko; Kudo, Shigehiro; Yoshida, Daisaku; Ichikawa, Akihiro; Sakai, Hiroshi; Kurimoto, Futoshi; Kato, Shingo; Shibuya, Kei

    2012-01-01

    Purpose: To assess the clinical applicability of a protocol evaluated in a previously reported phase II study of concurrent chemoradiotherapy followed by consolidation chemotherapy with bi-weekly docetaxel and carboplatin in patients with stage III, unresectable, non-small-cell lung cancer (NSCLC). Methods and Materials: Between January 2000 and March 2006, 116 previously untreated patients with histologically proven, stage III NSCLC were treated with concurrent chemoradiotherapy. Radiation therapy was administered in 2-Gy daily fractions to a total dose of 60 Gy in combination with docetaxel, 30 mg/m 2 , and carboplatin at an area under the curve value of 3 every 2 weeks during and after radiation therapy. Results: The median survival time for the entire group was 25.5 months. The actuarial 2-year and 5-year overall survival rates were 53% and 31%, respectively. The 3-year cause-specific survival rate was 60% in patients with stage IIIA disease, whereas it was 35% in patients with stage IIIB disease (p = 0.007). The actuarial 2-year and 5-year local control rates were 62% and 55%, respectively. Acute hematologic toxicities of Grade ≥3 severity were observed in 20.7% of patients, while radiation pneumonitis and esophagitis of Grade ≥3 severity were observed in 2.6% and 1.7% of patients, respectively. Conclusions: The feasibility of the protocol used in the previous phase II study was reconfirmed in this series, and excellent treatment results were achieved.

  20. Concurrent Chemoradiotherapy Followed by Consolidation Chemotherapy With Bi-Weekly Docetaxel and Carboplatin for Stage III Unresectable, Non-Small-Cell Lung Cancer: Clinical Application of a Protocol Used in a Previous Phase II Study

    Energy Technology Data Exchange (ETDEWEB)

    Saitoh, Jun-Ichi, E-mail: junsaito@sannet.ne.jp [Division of Radiation Oncology, Saitama Cancer Center, Saitama (Japan); Saito, Yoshihiro; Kazumoto, Tomoko; Kudo, Shigehiro; Yoshida, Daisaku; Ichikawa, Akihiro [Division of Radiation Oncology, Saitama Cancer Center, Saitama (Japan); Sakai, Hiroshi; Kurimoto, Futoshi [Division of Respiratory Disease, Saitama Cancer Center, Saitama (Japan); Kato, Shingo [Research Center Hospital for Charged Particle Therapy, National Institute of Radiological Sciences, Chiba (Japan); Shibuya, Kei [Department of Radiation Oncology, Gunma University Graduate School of Medicine, Gunma (Japan)

    2012-04-01

    Purpose: To assess the clinical applicability of a protocol evaluated in a previously reported phase II study of concurrent chemoradiotherapy followed by consolidation chemotherapy with bi-weekly docetaxel and carboplatin in patients with stage III, unresectable, non-small-cell lung cancer (NSCLC). Methods and Materials: Between January 2000 and March 2006, 116 previously untreated patients with histologically proven, stage III NSCLC were treated with concurrent chemoradiotherapy. Radiation therapy was administered in 2-Gy daily fractions to a total dose of 60 Gy in combination with docetaxel, 30 mg/m{sup 2}, and carboplatin at an area under the curve value of 3 every 2 weeks during and after radiation therapy. Results: The median survival time for the entire group was 25.5 months. The actuarial 2-year and 5-year overall survival rates were 53% and 31%, respectively. The 3-year cause-specific survival rate was 60% in patients with stage IIIA disease, whereas it was 35% in patients with stage IIIB disease (p = 0.007). The actuarial 2-year and 5-year local control rates were 62% and 55%, respectively. Acute hematologic toxicities of Grade {>=}3 severity were observed in 20.7% of patients, while radiation pneumonitis and esophagitis of Grade {>=}3 severity were observed in 2.6% and 1.7% of patients, respectively. Conclusions: The feasibility of the protocol used in the previous phase II study was reconfirmed in this series, and excellent treatment results were achieved.

  1. Influence of the crystallographic structure of the electrode surface on the structure of the electrical double layer and adsorption of organic molecules

    International Nuclear Information System (INIS)

    Kochorovski, Z.; Zagorska, I.; Pruzhkovska-Drakhal, R.; Trasatti, S.

    1995-01-01

    The results of systematic investigation of influence of crystal structure of Bi-, Sb- and Cd-electrode surfaces on regularities of double electric layer structure in aqueous and nonaqueous solutions of surface-nonactive electrolyte are given. Influence of electrode surface characteristics on adsorptive behaviour of different organic molecules has been studied. General regularities of of chemical nature influence and surface crystallographic structure on the double layer structure and on organic compounds adsorption have been established. 57 refs., 7 figs., 4 tabs

  2. Integration of SrTiO3 on crystallographically oriented epitaxial germanium for low-power device applications.

    Science.gov (United States)

    Hudait, Mantu K; Clavel, Michael; Zhu, Yan; Goley, Patrick S; Kundu, Souvik; Maurya, Deepam; Priya, Shashank

    2015-03-11

    SrTiO3 integration on crystallographic oriented (100), (110), and (111) epitaxial germanium (Ge) exhibits a potential for a new class of nanoscale transistors. Germanium is attractive due to its superior transport properties while SrTiO3 (STO) is promising due to its high relative permittivity, both being critical parameters for next-generation low-voltage and low-leakage metal-oxide semiconductor field-effect transistors. The sharp heterointerface between STO and each crystallographically oriented Ge layer, studied by cross-sectional transmission electron microscopy, as well as band offset parameters at each heterojunction offers a significant advancement for designing a new generation of ferroelectric-germanium based multifunctional devices. Moreover, STO, when used as an interlayer between metal and n-type (4 × 10(18) cm(-3)) epitaxial Ge in metal-insulator-semiconductor (MIS) structures, showed a 1000 times increase in current density as well as a decrease in specific contact resistance. Furthermore, the inclusion of STO on n-Ge demonstrated the first experimental findings of the MIS behavior of STO on n-Ge.

  3. Trace phase formation, crystallization kinetics and crystallographic evolution of a lithium disilicate glass probed by synchrotron XRD technique

    Science.gov (United States)

    Huang, Saifang; Huang, Zhaohui; Gao, Wei; Cao, Peng

    2015-03-01

    X-ray diffraction technique using a laboratory radiation has generally shown limitation in detectability. In this work, we investigated the in situ high-temperature crystallization of a lithium disilicate glass-ceramic in the SiO2-Li2O-CaO-P2O5-ZrO2 system with the aid of synchrotron radiation. The formation of lithium metasilicate and other intermediate phases in trace amount was successfully observed by synchrotron X-ray diffraction (SXRD). The crystallization mechanism in this glass was thus intrinsically revised to be the co-nucleation of lithium metasilicate and disilicate, instead of the nucleation of lithium disilicate only. The phase content, crystallite size and crystallographic evolutions of Li2Si2O5 in the glass-ceramic as a function of annealing temperature were studied by performing Rietveld refinements. It is found that the growth of Li2Si2O5 is constrained by Li2SiO3 phase at 580-700°C. The relationship between the crystallographic evolution and phase transition was discussed, suggesting a common phenomenon of structural response of Li2Si2O5 along its c axis to other silicon-related phases during glass crystallization.

  4. Protein structure prediction provides comparable performance to crystallographic structures in docking-based virtual screening.

    Science.gov (United States)

    Du, Hongying; Brender, Jeffrey R; Zhang, Jian; Zhang, Yang

    2015-01-01

    Structure based virtual screening has largely been limited to protein targets for which either an experimental structure is available or a strongly homologous template exists so that a high-resolution model can be constructed. The performance of state of the art protein structure predictions in virtual screening in systems where only weakly homologous templates are available is largely untested. Using the challenging DUD database of structural decoys, we show here that even using templates with only weak sequence homology (identity) structural models can be constructed by I-TASSER which achieve comparable enrichment rates to using the experimental bound crystal structure in the majority of the cases studied. For 65% of the targets, the I-TASSER models, which are constructed essentially in the apo conformations, reached 70% of the virtual screening performance of using the holo-crystal structures. A correlation was observed between the success of I-TASSER in modeling the global fold and local structures in the binding pockets of the proteins versus the relative success in virtual screening. The virtual screening performance can be further improved by the recognition of chemical features of the ligand compounds. These results suggest that the combination of structure-based docking and advanced protein structure modeling methods should be a valuable approach to the large-scale drug screening and discovery studies, especially for the proteins lacking crystallographic structures. Copyright © 2014 Elsevier Ltd. All rights reserved.

  5. Crystallographic evidence for the action of potassium, thallium, and lithium ions on fructose-1,6-bisphosphatase.

    Science.gov (United States)

    Villeret, V; Huang, S; Fromm, H J; Lipscomb, W N

    1995-09-12

    Fructose-1,6-bisphosphatase (Fru-1,6-Pase; D-fructose-1,6-bisphosphate 1-phosphohydrolase, EC 3.1.3.11) requires two divalent metal ions to hydrolyze alpha-D-fructose 1,6-bisphosphate. Although not required for catalysis, monovalent cations modify the enzyme activity; K+ and Tl+ ions are activators, whereas Li+ ions are inhibitors. Their mechanisms of action are still unknown. We report here crystallographic structures of pig kidney Fru-1,6-Pase complexed with K+, Tl+, or both Tl+ and Li+. In the T form Fru-1,6-Pase complexed with the substrate analogue 2,5-anhydro-D-glucitol 1,6-bisphosphate (AhG-1,6-P2) and Tl+ or K+ ions, three Tl+ or K+ binding sites are found. Site 1 is defined by Glu-97, Asp-118, Asp-121, Glu-280, and a 1-phosphate oxygen of AhG-1,6-P2; site 2 is defined by Glu-97, Glu-98, Asp-118, and Leu-120. Finally, site 3 is defined by Arg-276, Glu-280, and the 1-phosphate group of AhG-1,6-P2. The Tl+ or K+ ions at sites 1 and 2 are very close to the positions previously identified for the divalent metal ions. Site 3 is specific to K+ or Tl+. In the divalent metal ion complexes, site 3 is occupied by the guanidinium group of Arg-276. These observations suggest that Tl+ or K+ ions can substitute for Arg-276 in the active site and polarize the 1-phosphate group, thus facilitating nucleophilic attack on the phosphorus center. In the T form complexed with both Tl+ and Li+ ions, Li+ replaces Tl+ at metal site 1. Inhibition by lithium very likely occurs as it binds to this site, thus retarding turnover or phosphate release. The present study provides a structural basis for a similar mechanism of inhibition for inositol monophosphatase, one of the potential targets of lithium ions in the treatment of manic depression.

  6. Overexpression, purification and crystallographic analysis of a unique adenosine kinase from Mycobacterium tuberculosis

    International Nuclear Information System (INIS)

    Wang, Yimin; Long, Mary C.; Ranganathan, Senthil; Escuyer, Vincent; Parker, William B.; Li, Rongbao

    2005-01-01

    Adenosine kinase from M. tuberculosis has been overexpressed, purified and crystallized in the presence of adenosine. Structure determination using molecular replacement with diffraction data collected at 2.2 Å reveals a dimeric structure. Adenosine kinase from Mycobacterium tuberculosis is the only prokaryotic adenosine kinase that has been isolated and characterized. The enzyme catalyzes the phosphorylation of adenosine to adenosine monophosphate and is involved in the activation of 2-methyladenosine, a compound that has demonstrated selective activity against M. tuberculosis. The mechanism of action of 2-methyladenosine is likely to be different from those of current tuberculosis treatments and this compound (or other adenosine analogs) may prove to be a novel therapeutic intervention for this disease. The M. tuberculosis adenosine kinase was overexpressed in Escherichia coli and the enzyme was purified with activity comparable to that reported previously. The protein was crystallized in the presence of adenosine using the vapour-diffusion method. The crystals diffracted X-rays to high resolution and a complete data set was collected to 2.2 Å using synchrotron radiation. The crystal belonged to space group P3 1 21, with unit-cell parameters a = 70.2, c = 111.6 Å, and contained a single protein molecule in the asymmetric unit. An initial structural model of the protein was obtained by the molecular-replacement method, which revealed a dimeric structure. The monomers of the dimer were related by twofold crystallographic symmetry. An understanding of how the M. tuberculosis adenosine kinase differs from the human homolog should aid in the design of more potent and selective antimycobacterial agents that are selectively activated by this enzyme

  7. Analysis of crystallographic preferred orientations of experimentally deformed Black Hills Quartzite

    Directory of Open Access Journals (Sweden)

    R. Kilian

    2017-10-01

    Full Text Available The crystallographic preferred orientations (textures of three samples of Black Hills Quartzite (BHQ deformed experimentally in the dislocation creep regimes 1, 2 and 3 (according to Hirth and Tullis, 1992 have been analyzed using electron backscatter diffraction (EBSD. All samples were deformed to relatively high strain at temperatures of 850 to 915 °C and are almost completely dynamically recrystallized. A texture transition from peripheral [c] axes in regime 1 to a central [c] maximum in regime 3 is observed. Separate pole figures are calculated for different grain sizes, aspect ratios and long-axis trends of grains, and high and low levels of intragranular deformation intensity as measured by the mean grain kernel average misorientation (gKAM. Misorientation relations are analyzed for grains of different texture components (named Y, B, R and σ grains, with reference to previously published prism, basal, rhomb and σ1 grains. Results show that regimes 1 and 3 correspond to clear end-member textures, with regime 2 being transitional. Texture strength and the development of a central [c]-axis maximum from a girdle distribution depend on deformation intensity at the grain scale and on the contribution of dislocation creep, which increases towards regime 3. Adding to this calculations of resolved shear stresses and misorientation analysis, it becomes clear that the peripheral [c]-axis maximum in regime 1 is not due to deformation by basal 〈a〉 slip. Instead, we interpret the texture transition as a result of different texture forming processes, one being more efficient at high stresses (nucleation or growth of grains with peripheral [c] axes, the other depending on strain (dislocation glide involving prism and rhomb 〈a〉 slip systems, and not as a result of temperature-dependent activity of different slip systems.

  8. Analysis of crystallographic preferred orientations of experimentally deformed Black Hills Quartzite

    Science.gov (United States)

    Kilian, Rüdiger; Heilbronner, Renée

    2017-10-01

    The crystallographic preferred orientations (textures) of three samples of Black Hills Quartzite (BHQ) deformed experimentally in the dislocation creep regimes 1, 2 and 3 (according to Hirth and Tullis, 1992) have been analyzed using electron backscatter diffraction (EBSD). All samples were deformed to relatively high strain at temperatures of 850 to 915 °C and are almost completely dynamically recrystallized. A texture transition from peripheral [c] axes in regime 1 to a central [c] maximum in regime 3 is observed. Separate pole figures are calculated for different grain sizes, aspect ratios and long-axis trends of grains, and high and low levels of intragranular deformation intensity as measured by the mean grain kernel average misorientation (gKAM). Misorientation relations are analyzed for grains of different texture components (named Y, B, R and σ grains, with reference to previously published prism, basal, rhomb and σ1 grains). Results show that regimes 1 and 3 correspond to clear end-member textures, with regime 2 being transitional. Texture strength and the development of a central [c]-axis maximum from a girdle distribution depend on deformation intensity at the grain scale and on the contribution of dislocation creep, which increases towards regime 3. Adding to this calculations of resolved shear stresses and misorientation analysis, it becomes clear that the peripheral [c]-axis maximum in regime 1 is not due to deformation by basal a slip. Instead, we interpret the texture transition as a result of different texture forming processes, one being more efficient at high stresses (nucleation or growth of grains with peripheral [c] axes), the other depending on strain (dislocation glide involving prism and rhomb a slip systems), and not as a result of temperature-dependent activity of different slip systems.

  9. Algebraic K-theory of crystallographic groups the three-dimensional splitting case

    CERN Document Server

    Farley, Daniel Scott

    2014-01-01

    The Farrell-Jones isomorphism conjecture in algebraic K-theory offers a description of the algebraic K-theory of a group using a generalized homology theory. In cases where the conjecture is known to be a theorem, it gives a powerful method for computing the lower algebraic K-theory of a group. This book contains a computation of the lower algebraic K-theory of the split three-dimensional crystallographic groups, a geometrically important class of three-dimensional crystallographic group, representing a third of the total number. The book leads the reader through all aspects of the calculation. The first chapters describe the split crystallographic groups and their classifying spaces. Later chapters assemble the techniques that are needed to apply the isomorphism theorem. The result is a useful starting point for researchers who are interested in the computational side of the Farrell-Jones isomorphism conjecture, and a contribution to the growing literature in the field.

  10. Patient preference with respect to QoL and reduction in opioid-induced constipation (OIC) after treatment with prolonged-release (PR) oxycodone/naloxone compared with previous analgesic therapy [PREFER study].

    Science.gov (United States)

    van Dongen, V C P C; Vanelderen, P J L; Koopmans-Klein, G; van Megen, Y J B; Van Zundert, J; Huygen, F J P M

    2014-11-01

    The aim of this study was to assess patient preference in terms of quality of life (QoL), analgesia and bowel function for patients with moderate to severe chronic non-malignant pain, when treated with oxycodone PR/naloxone PR compared with the previous WHO-step I and/or WHO-step II analgesic treatment . This was a 3-week open-label phase 3b study conducted in Belgium and the Netherlands, after 3 weeks patients could enter an extension phase. Patient preference with respect to QoL for oxycodone PR/naloxone PR treatment compared with previous WHO-step I and/or WHO-step II analgesics was assessed. A patient was considered a responder with respect to QoL if this assessment was 'better' or 'much better' compared with previous WHO-step I or II analgesics at any time point. Response rate with respect to QoL was 59.2% (95% CI: 51.7-66.8%) for the Full Analysis (FA)-population, for the Per Protocol-population response rate was 71.7% (95% CI: 63.1-80.3%). Explorative analysis showed that response rate with respect to QoL was highest in constipated patients pretreated with WHO-step II analgesics (73.8%). Mean ± SD pain score in the FA-population at start was 74.7 ± 16.6 decreasing to 53.9 ± 24.3 after a median (range) treatment period of 173.5 (31-771) days. For constipated subjects the significant reduction in constipation [improvement of the Bowel Function Index (BFI)], was -24.8 points (95% CI: -17.1 to -32.5). BFI for non-constipated subjects remained well below 28.8. Adverse events with oxycodone PR/naloxone PR treatment were well-known opioid-related adverse events. This study shows that the studied patients previously treated with WHO-step I and/or WHO-step II analgesics prefer treatment with oxycodone PR/naloxone PR with respect to QoL. Moreover, the study shows that treatment with oxycodone PR/naloxone PR significantly reduces OIC in constipated patients and that non-constipated patients do not develop OIC during treatment with oxycodone PR/naloxone PR.

  11. [Placental complications after a previous cesarean section].

    Science.gov (United States)

    Milosević, Jelena; Lilić, Vekoslav; Tasić, Marija; Radović-Janosević, Dragana; Stefanović, Milan; Antić, Vladimir

    2009-01-01

    The incidence of cesarean section has been rising in the past 50 years. With the increased number of cesarean sections, the number of pregnancies with the previous cesarean section rises as well. The aim of this study was to establish the influence of the previous cesarean section on the development of placental complications: placenta previa, placental abruption and placenta accreta, as well as to determine the influence of the number of previous cesarean sections on the complication development. The research was conducted at the Clinic of Gynecology and Obstetrics in Nis covering 10-year-period (from 1995 to 2005) with 32358 deliveries, 1280 deliveries after a previous cesarean section, 131 cases of placenta previa and 118 cases of placental abruption. The experimental groups was presented by the cases of placenta previa or placental abruption with prior cesarean section in obstetrics history, opposite to the control group having the same conditions but without a cesarean section in medical history. The incidence of placenta previa in the control group was 0.33%, opposite to the 1.86% incidence after one cesarean section (pcesarean sections and as high as 14.28% after three cesarean sections in obstetric history. Placental abruption was recorded as placental complication in 0.33% pregnancies in the control group, while its incidence was 1.02% after one cesarean section (pcesarean sections. The difference in the incidence of intrapartal hysterectomy between the group with prior cesarean section (0.86%) and without it (0.006%) shows a high statistical significance (pcesarean section is an important risk factor for the development of placental complications.

  12. Preliminary crystallographic analysis of a possible transcription factor encoded by the mimivirus L544 gene

    International Nuclear Information System (INIS)

    Ciaccafava, Alexandre; Lartigue, Audrey; Mansuelle, Pascal; Jeudy, Sandra; Abergel, Chantal

    2011-01-01

    The mimivirus L544 gene product was expressed in E. coli and crystallized; preliminary phasing of a MAD data set was performed using the selenium signal present in a crystal of recombinant selenomethionine-substituted protein. Mimivirus is the prototype of a new family (the Mimiviridae) of nucleocytoplasmic large DNA viruses (NCLDVs), which already include the Poxviridae, Iridoviridae, Phycodnaviridae and Asfarviridae. Mimivirus specifically replicates in cells from the genus Acanthamoeba. Proteomic analysis of purified mimivirus particles revealed the presence of many subunits of the DNA-directed RNA polymerase II complex. A fully functional pre-transcriptional complex appears to be loaded in the virions, allowing mimivirus to initiate transcription within the host cytoplasm immediately upon infection independently of the host nuclear apparatus. To fully understand this process, a systematic study of mimivirus proteins that are predicted (by bioinformatics) or suspected (by proteomic analysis) to be involved in transcription was initiated by cloning and expressing them in Escherichia coli in order to determine their three-dimensional structures. Here, preliminary crystallographic analysis of the recombinant L544 protein is reported. The crystals belonged to the orthorhombic space group C222 1 with one monomer per asymmetric unit. A MAD data set was used for preliminary phasing using the selenium signal present in a selenomethionine-substituted protein crystal

  13. HRTEM Analysis of Crystallographic Defects in CdZnTe Single Crystal

    Science.gov (United States)

    Yasar, Bengisu; Ergunt, Yasin; Kabukcuoglu, Merve Pinar; Parlak, Mehmet; Turan, Rasit; Kalay, Yunus Eren

    2018-01-01

    In recent years, CdZnTe has attracted much attention due to its superior electrical and structural properties for room-temperature operable gamma and x-ray detectors. However, CdZnTe (CZT) material has often suffered from crystallographic defects encountered during the growth and post-growth processes. The identification and structural characterization of these defects is crucial to synthesize defect-free CdZnTe single crystals. In this study, Cd0.95 Zn0.05 Te single crystals were grown using a three-zone vertical Bridgman system. The single crystallinity of the material was ensured by using x-ray diffraction measurements. High-resolution electron microscopy (HRTEM) was used to characterize the nano-scale defects on the CdZnTe matrix. The linear defects oriented along the ⟨211⟩ direction were examined by transmission electron microscopy (TEM) and the corresponding HRTEM image simulations were performed by using a quantitative scanning TEM simulation package.

  14. CRYSTALLOGRAPHIC RELATIONS OF CEMENTITE–AUSTENITE–FERRITE IN THE DIFFUSIVE DECOMPOSITION OF AUSTENITE

    Directory of Open Access Journals (Sweden)

    BOLSHAKOV V. I.

    2016-05-01

    Full Text Available Summary. It was made a search for new and more accurate orientation relations between the crystal lattice in the pearlite and bainite austenite decomposition products. Methods. It were used the methods: transmission electron microscopy, the micro-, mathematical matrix and stereographic analysis. The purpose of the research is with theoretical, numerical and experimental methods to set up to a 0.2 degree angular orientation relations between the lattices of ferrite and cementite in the austenite decomposition products in the temperature range 400 ... 700С. Results. It was established a new, refined value for grids in the diffusion decay of γ → α + (α + θ. Practical significance. It was proposed a new oriented dependence and the corresponding double gnomonic projection with poles to planes α and θ phases, which can be used in patterns of crystallographic lattices relations studies at phase transitions, as well as the subsequent modeling of complex physical processes of structure formation in metals and binary systems.

  15. Preliminary crystallographic analysis of two hypothetical ribose-5-phosphate isomerases from Streptococcus mutans

    International Nuclear Information System (INIS)

    Wang, Chen; Fan, Xuexin; Cao, Xiaofang; Liu, Xiang; Li, Lanfen; Su, Xiaodong

    2012-01-01

    Two hypothetical ribose-5-phosphate isomerases from S. mutans have been produced in E. coli and crystallized. The crystals diffracted to high resolutions suitable for crystallographic analyses. Study of the enzymes from sugar metabolic pathways may provide a better understanding of the pathogenesis of the human oral pathogen Streptococcus mutans. Bioinformatics, biochemical and crystallization methods were used to characterize and understand the function of two putative ribose-5-phosphate isomerases: SMU1234 and SMU2142. The proteins were cloned and constructed with N-terminal His tags. Protein purification was performed by Ni 2+ -chelating and size-exclusion chromatography. The crystals of SUM1234 diffracted to 1.9 Å resolution and belonged to space group P2 1 2 1 2 1 , with unit-cell parameters a = 48.97, b = 98.27, c = 101.09 Å, α = β = γ = 90°. The optimized SMU2142 crystals diffracted to 2.7 Å resolution and belonged to space group P1, with unit-cell parameters a = 53.7, b = 54.1, c = 86.5 Å, α = 74.2, β = 73.5, γ = 83.7°. Initial phasing of both proteins was attempted by molecular replacement; the structure of SMU1234 could easily be solved, but no useful results were obtained for SMU2142. Therefore, SeMet-labelled SMU2142 will be prepared for phasing

  16. Expression, purification, crystallization and preliminary crystallographic analysis of the proliferation-associated protein Ebp1

    Energy Technology Data Exchange (ETDEWEB)

    Kowalinski, Eva; Bange, Gert; Wild, Klemens; Sinning, Irmgard, E-mail: irmi.sinning@bzh.uni-heidelberg.de [Heidelberg University Biochemistry Center, INF 328, D-69120 Heidelberg (Germany)

    2007-09-01

    Preliminary X-ray analysis of the proliferation-associated protein Ebp1 from Homo sapiens is provided. ErbB-3-binding protein 1 (Ebp1) is a member of the family of proliferation-associated 2G4 proteins (PA2G4s) and plays a role in cellular growth and differentiation. Ligand-induced activation of the transmembrane receptor ErbB3 leads to dissociation of Ebp1 from the receptor in a phosphorylation-dependent manner. The non-associated protein is involved in transcriptional and translational regulation in the cell. Here, the overexpression, purification, crystallization and preliminary crystallographic studies of Ebp1 from Homo sapiens are reported. Initially observed crystals were improved by serial seeding to single crystals suitable for data collection. The optimized crystals belong to the tetragonal space group P4{sub 1}2{sub 1}2 or P4{sub 3}2{sub 1}2 and diffracted to a resolution of 1.6 Å.

  17. Purification, crystallization and preliminary X-ray crystallographic analysis of diaminopimelate epimerase from Acinetobacter baumannii

    International Nuclear Information System (INIS)

    Park, Jeong Soon; Lee, Woo Cheol; Song, Jung Hyun; Kim, Seung Il; Lee, Je Chul; Cheong, Chaejoon; Kim, Hye-Yeon

    2012-01-01

    The crystallization and preliminary X-ray crystallographic analysis of diaminopimelate epimerase from A. baumannii are reported. The meso isomer of diaminopimelate (meso-DAP) is a biosynthetic precursor of l-lysine in bacteria and plants, and is a key component of the peptidoglycan layer in the cell walls of Gram-negative and some Gram-positive bacteria. Diaminopimelate epimerase (DapF) is a pyridoxal-5′-phosphate-independent racemase which catalyses the interconversion of (6S,2S)-2,6-diaminopimelic acid (ll-DAP) and meso-DAP. In this study, DapF from Acinetobacter baumannii was overexpressed in Escherichia coli strain SoluBL21, purified and crystallized using a vapour-diffusion method. A native crystal diffracted to a resolution of 1.9 Å and belonged to space group P3 1 or P3 2 , with unit-cell parameters a = b = 74.91, c = 113.35 Å, α = β = 90, γ = 120°. There were two molecules in the asymmetric unit

  18. Past and Present Crystallographic Work at the NBS/NIST Reactor

    Science.gov (United States)

    Santoro, A.

    2001-01-01

    Neutron diffraction at NBS/NIST started soon after the NBS reactor became operational in the summer of 1969. Since that time, literally hundreds of crystal structures have been determined and refined using single crystal and powder neutron diffraction data, collected with a variety of instruments. This work has been usually done in collaboration with other NBS/NIST divisions and/or universities and industrial laboratories. In parallel with the technical developments and the experimental work, also theoretical aspects of crystal geometry have been clarified, and significant improvements in the techniques of profile refinements have been made. It is therefore understandable that a comprehensive description of all the crystallographic studies carried out up to the present is impossible under the constraints of space and time imposed by a review of this type, and, in the following sections, we will limit ourselves to give, only a brief account of the topics which, in our opinion, represent the highlights of the work carried out at the reactor. PMID:27500055

  19. Determination of crystallographic young’s modulus for sheet metals by in situ neutron diffraction

    Science.gov (United States)

    Vitzthum, S. J.; Hartmann, C.; Weiss, H. A.; Baumgartner, G.; Hofmann, M.; Volk, W.

    2017-09-01

    Elastic recovery is an important issue in sheet metal forming, especially in the context of the upcoming use of high strength steels due to shifted relations between Young’s modulus and strength. One important factor when it comes to elastic recovery prediction is a deep understanding for the elasto-plastic characteristics of the material. Today in general simple elastic behavior with constant Young’s modulus and Poisson’s ratio is assumed. Macroscopic analysis in standard tests shows that these assumptions are insufficient for an appropriate prediction of elastic recovery in sheet metal forming, which is why different phenomenological correlation models are derived. An experimental setup and microscopic investigation to further prove these models and to verify the approaches on another scale for sheet metals is presented within this paper. In the study microscopic deformation behavior of loading and unloading of a HC260LA sheet metal is analysed using in-situ neutron diffraction. Based on the lattice plane strains an orientation specific crystallographic Young’s modulus for different rolling directions is determined.

  20. Crystallographic insight into the evolutionary origins of xyloglucan endotransglycosylases and endohydrolases.

    Science.gov (United States)

    McGregor, Nicholas; Yin, Victor; Tung, Ching-Chieh; Van Petegem, Filip; Brumer, Harry

    2017-02-01

    The xyloglucan endotransglycosylase/hydrolase (XTH) gene family encodes enzymes of central importance to plant cell wall remodeling. The evolutionary history of plant XTH gene products is incompletely understood vis-à-vis the larger body of bacterial endoglycanases in Glycoside Hydrolase Family 16 (GH16). To provide molecular insight into this issue, high-resolution X-ray crystal structures and detailed enzyme kinetics of an extant transitional plant endoglucanase (EG) were determined. Functionally intermediate between plant XTH gene products and bacterial licheninases of GH16, Vitis vinifera EG16 (VvEG16) effectively catalyzes the hydrolysis of the backbones of two dominant plant cell wall matrix glycans, xyloglucan (XyG) and β(1,3)/β(1,4)-mixed-linkage glucan (MLG). Crystallographic complexes with extended oligosaccharide substrates reveal the structural basis for the accommodation of both unbranched, mixed-linked (MLG) and highly decorated, linear (XyG) polysaccharide chains in a broad, extended active-site cleft. Structural comparison with representative bacterial licheninases, a xyloglucan endotranglycosylase (XET), and a xyloglucan endohydrolase (XEH) outline the functional ramifications of key sequence deletions and insertions across the phylogenetic landscape of GH16. Although the biological role(s) of EG16 orthologs remains to be fully resolved, the present biochemical and tertiary structural characterization provides key insight into plant cell wall enzyme evolution, which will continue to inform genomic analyses and functional studies across species. © 2016 The Authors The Plant Journal © 2016 John Wiley & Sons Ltd.

  1. Studies of the Ala/Val98 polymorphism of the hepatocyte nuclear factor-1alpha gene and the relationship to beta-cell function during an OGTT in glucose-tolerant women with and without previous gestational diabetes mellitus

    DEFF Research Database (Denmark)

    Lauenborg, J; Damm, P; Ek, J

    2004-01-01

    In pregnancies complicated by gestational diabetes mellitus (GDM) an increased demand for insulin is not met due to beta-cell dysfunction. An Ala/Val polymorphism at codon 98 of the hepatocyte nuclear factor-1alpha (HNF-1alpha) gene has been associated with decreased serum insulin and C......-peptide responses during an oral glucose tolerance test (OGTT) in glucose-tolerant subjects. The aims of the present study were to evaluate the influence of the polymorphism on the serum insulin and C-peptide responses to an OGTT in glucose-tolerant women with and without previous GDM and to investigate...

  2. Effect of crystallographic orientation on erosion characteristics of arc evaporation titanium nitride coating

    International Nuclear Information System (INIS)

    Sue, J.A.; Troue, H.H.

    1987-01-01

    Recent development of TiN coatings specifically for erosion protection has focused on better process control as well as crystallographic orientation. The erosion behavior of TiN coatings, which were produced by the arc evaporation process, was evaluated using 27 μm angular alumina particles at a velocity of 91 ms -1 . The eroded surfaces were examined in a scanning electron microscope, and erosion mechanisms in response to the oblique and normal impacts were characterized. The erosion characteristics of various TiN coatings are presented. The variation of surface morphology, microstructure, hardness and erosion characteristics of the coating with crystallographic orientation is also discussed. (orig.)

  3. Homological functor of a torsion free crystallographic group of dimension five with a nonabelian point group

    Science.gov (United States)

    Ting, Tan Yee; Idrus, Nor'ashiqin Mohd.; Masri, Rohaidah; Sarmin, Nor Haniza; Hassim, Hazzirah Izzati Mat

    2014-06-01

    Torsion free crystallographic groups, called Bieberbach groups, appear as fundamental groups of compact, connected, flat Riemannian manifolds and have many interesting properties. New properties of the group can be obtained by, not limited to, exploring the groups and by computing their homological functors such as nonabelian tensor squares, the central subgroup of nonabelian tensor squares, the kernel of the mapping of nonabelian tensor squares of a group to the group and many more. In this paper, the homological functor, J(G) of a centerless torsion free crystallographic group of dimension five with a nonabelian point group which is a dihedral point group is computed using commutator calculus.

  4. Electrochemical and crystallographic aspects of the corrosion of austenitic stainless steels in concentrated hot soda solutions

    International Nuclear Information System (INIS)

    Santarini, G.; Boos, J.Y.

    1976-01-01

    Some electrochemical and crystallographic aspects of stainless steel corrosion in concentrated hot soda are presented. Caustic cracking appears when the metallic surface presents an active behavior as immerged; the initial activity induces a selective dissolution of iron and chromium, and appearance of a pure nickel layer, which, by galvanic coupling, displaces the underlying surface potential towards a pseudo-passivity area; pseudo-passivity is due to the formation of a mixed oxide of the NaMO 2 type, which requires a revision of the thermodynamics bases of the alkaline corrosion interpretations. The crystallographic aspects of the mixed oxide growth enables a better understanding of the stress corrosion mechanisms [fr

  5. High resolution neutron diffraction crystallographic investigation of Oxide Dispersion Strengthened steels of interest for fusion technology

    Science.gov (United States)

    Coppola, R.; Rodriguez-Carvajal, J.; Wang, M.; Zhang, G.; Zhou, Z.

    2014-12-01

    High resolution neutron diffraction measurements have been carried out to characterize the crystallographic phases present in different Oxide Dispersion Strengthened (ODS) steels of interest for fusion technology. The different lattice structures, Im3m for the ferritic ODS and Fm3m for the austenitic ODS, are resolved showing line anisotropy effects possibly correlated with differences in dislocation densities and texture. Many contributions from minority phases are detected well above the background noise; none of the expected crystallographic phases, such as M23C6 and including Y2O3, fits them, but the TiN phase is identified in accordance with results of other microstructural techniques.

  6. The Efficacy and Safety of Icotinib in Patients with Advanced Non-Small Cell Lung Cancer Previously Treated with Chemotherapy: A Single-Arm, Multi-Center, Prospective Study.

    Directory of Open Access Journals (Sweden)

    Xingsheng Hu

    Full Text Available Icotinib is a small molecule targeting epidermal growth factor receptor tyrosine kinase, which shows non-inferior efficacy and better safety comparing to gefitinib in previous phase III trial. The present study was designed to further evaluate the efficacy and safety of icotinib in patients with advanced non-small-cell lung cancer (NSCLC previously treated with platinum-based chemotherapy.Patients with NSCLC progressing after one or two lines of chemotherapy were enrolled to receive oral icotinib (125 mg tablet, three times per day. The primary endpoint was progression-free survival. The secondary endpoints included overall survival, objective response rate, time to progression, quality of life and safety.From March 16, 2010 to October 9, 2011, 128 patients from 15 centers nationwide were enrolled, in which 124 patients were available for efficacy evaluation and 127 patients were evaluable for safety. The median progression-free survival and time to progression were 5.0 months (95%CI 2.9-6.6 m and 5.4 months (95%CI 3.1-7.9 m, respectively. The objective response rate and disease control rate were 25.8% and 67.7% respectively. Median overall survival exceeded 17.6 months (95%CI 14.2 m-NA according to censored data. Further follow-up of overall survival is ongoing. The most frequent treatment-related adverse events were rash (26%, 33/127, diarrhea (12.6%, 16/127 and elevation of transaminase (15.7%, 20/127.In general, this study showed similar efficacy and numerically better safety when compared with that in ICOGEN trial, further confirming the efficacy and safety of icotinib in treating patients with advanced NSCLC previously treated with chemotherapy.ClinicalTrials.gov NCT02486354.

  7. Does local endometrial injury in the nontransfer cycle improve the IVF-ET outcome in the subsequent cycle in patients with previous unsuccessful IVF? A randomized controlled pilot study

    Directory of Open Access Journals (Sweden)

    Sachin A Narvekar

    2010-01-01

    Full Text Available Background: Management of repeated implantation failure despite transfer of good-quality embryos still remains a dilemma for ART specialists. Scrapping of endometrium in the nontransfer cycle has been shown to improve the pregnancy rate in the subsequent IVF/ET cycle in recent studies. Aim: The objective of this randomized controlled trial (RCT was to determine whether endometrial injury caused by Pipelle sampling in the nontransfer cycle could improve the probability of pregnancy in the subsequent IVF cycle in patients who had previous failed IVF outcome. Setting: Tertiary assisted conception center. Design: Randomized controlled study. Materials and Methods: 100 eligible patients with previous failed IVF despite transfer of good-quality embryos were randomly allocated to the intervention group and control groups. In the intervention group, Pipelle endometrial sampling was done twice: One in the follicular phase and again in the luteal phase in the cycle preceding the embryo transfer cycle. Outcome Measure: The primary outcome measure was live birth rate. The secondary outcome measures were implantation and clinical pregnancy rates. Results: The live birth rate was significantly higher in the intervention group compared to control group (22.4% and 9.8% P = 0.04. The clinical pregnancy rate in the intervention group was 32.7%, while that in the control group was 13.7%, which was also statistically significant ( P = 0.01. The implantation rate was significantly higher in the intervention group as compared to controls (13.07% vs 7.1% P = 0.04. Conclusions: Endometrial injury in nontransfer cycle improves the live birth rate,clinical pregnancy and implantation rates in the subsequent IVF-ET cycle in patients with previous unsuccessful IVF cycles.

  8. Effect of a supplementation with myo-inositol plus melatonin on oocyte quality in women who failed to conceive in previous in vitro fertilization cycles for poor oocyte quality: a prospective, longitudinal, cohort study.

    Science.gov (United States)

    Unfer, Vittorio; Raffone, Emanuela; Rizzo, Piero; Buffo, Silvia

    2011-11-01

    Several factors can affect oocyte quality and therefore pregnancy outcome in assisted reproductive technology (ART) cycles. Recently, a number of studies have shown that the presence of several compounds in the follicular fluid positively correlates with oocyte quality and maturation (i.e., myo-inositol and melatonin). In the present study, we aim to evaluate the pregnancy outcomes after the administration of myo-inositol combined with melatonin in women who failed to conceive in previous in vitro fertilization (IVF) cycles due to poor oocyte quality. Forty-six women were treated with 4 g/day myo-inositol and 3 mg/day melatonin (inofolic® and inofolic® Plus, Lo.Lipharma, Rome) for 3 months and then underwent a new IVF cycle. After treatment, the number of mature oocytes, the fertilization rate, the number of both, total and top-quality embryos transferred were statistically higher compared to the previous IVF cycle, while there was no difference in the number of retrieved oocyte. After treatment, a total of 13 pregnancies occurred, 9 of them were confirmed echographically; four evolved in spontaneous abortion. The treatment with myo-inositol and melatonin improves ovarian stimulation protocols and pregnancy outcomes in infertile women with poor oocyte quality.

  9. Tirapazamine plus cisplatin versus cisplatin in advanced non-small-cell lung cancer: A report of the international CATAPULT I study group. Cisplatin and Tirapazamine in Subjects with Advanced Previously Untreated Non-Small-Cell Lung Tumors.

    Science.gov (United States)

    von Pawel, J; von Roemeling, R; Gatzemeier, U; Boyer, M; Elisson, L O; Clark, P; Talbot, D; Rey, A; Butler, T W; Hirsh, V; Olver, I; Bergman, B; Ayoub, J; Richardson, G; Dunlop, D; Arcenas, A; Vescio, R; Viallet, J; Treat, J

    2000-03-01

    A phase III trial, Cisplatin and Tirapazamine in Subjects with Advanced Previously Untreated Non-Small-Cell Lung Tumors (CATAPULT I), was designed to determine the efficacy and safety of tirapazamine plus cisplatin for the treatment of non-small-cell lung cancer (NSCLC). Patients with previously untreated NSCLC were randomized to receive either tirapazamine (390 mg/m(2) infused over 2 hours) followed 1 hour later by cisplatin (75 mg/m(2) over 1 hour) or 75 mg/m(2) of cisplatin alone, every 3 weeks for a maximum of eight cycles. A total of 446 patients with NSCLC (17% with stage IIIB disease and pleural effusions; 83% with stage IV disease) were entered onto the study. Karnofsky performance status (KPS) was >/= 60 for all patients (for 10%, KPS = 60; for 90%, KPS = 70 to 100). Sixty patients (14%) had clinically stable brain metastases. The median survival was significantly longer (34.6 v 27. 7 weeks; P =.0078) and the response rate was significantly greater (27.5% v 13.7%; P CATAPULT I study shows that tirapazamine enhances the activity of cisplatin in patients with advanced NSCLC and confirms that hypoxia is an exploitable therapeutic target in human malignancies.

  10. A double-blind cross-over controlled study to evaluate the effect of human biosynthetic growth hormone on ovarian stimulation in previous poor responders to in-vitro fertilization.

    Science.gov (United States)

    Hughes, S M; Huang, Z H; Morris, I D; Matson, P L; Buck, P; Lieberman, B A

    1994-01-01

    The effect of exogenous human biosynthetic growth hormone (HGH; 12 IU/day; Norditropin, Novo-Nordisk) on the response to ovarian stimulation using a buserelin/human menopausal gonadotrophin (HMG) regimen was assessed in women who had previously shown a 'poor response' in spite of increasing doses of HMG. Forty patients were recruited into a prospective double-blind placebo-controlled study. The serum follicle stimulating hormone (FSH) on day 2-5 of a menstrual cycle (HGH compared to the placebo cycle resulted in increased serum concentrations of fasting insulin on the 8th (median 3.9 versus 5.8 mU/l; P HGH. After 8 days of co-treatment with HGH the number of cohort follicles (14-16.9 mm) was significantly increased, but this change was not sustained on the day of HCG administration. No statistical difference in the serum oestradiol on the 8th day of HMG or day of HCG, length of the follicular phase, total dose of HMG used, or the number of oocytes collected was seen between the placebo or HGH cycles. This study demonstrates that HGH does not improve the ovarian response to ovulation induction in previous poor responders.

  11. Bortezomib Added to Daunorubicin and Cytarabine During Induction Therapy and to Intermediate-Dose Cytarabine for Consolidation in Patients With Previously Untreated Acute Myeloid Leukemia Age 60 to 75 Years: CALGB (Alliance) Study 10502

    Science.gov (United States)

    Attar, Eyal C.; Johnson, Jeffrey L.; Amrein, Philip C.; Lozanski, Gerard; Wadleigh, Martha; DeAngelo, Daniel J.; Kolitz, Jonathan E.; Powell, Bayard L.; Voorhees, Peter; Wang, Eunice S.; Blum, William; Stone, Richard M.; Marcucci, Guido; Bloomfield, Clara D.; Moser, Barry; Larson, Richard A.

    2013-01-01

    Purpose The purpose of this study was to determine remission induction frequency when bortezomib was combined with daunorubicin and cytarabine in previously untreated older adults with acute myeloid leukemia (AML) and safety of bortezomib in combination with consolidation chemotherapy consisting of intermediate-dose cytarabine (Int-DAC). Patients and Methods Ninety-five adults (age 60 to 75 years; median, 67 years) with previously untreated AML (including therapy-related and previous myelodysplastic syndrome) received bortezomib 1.3 mg/m2 intravenously (IV) on days 1, 4, 8, and 11 with daunorubicin 60 mg/m2 on days 1 through 3 and cytarabine 100 mg/m2 by continuous IV infusion on days 1 through 7. Patients who achieved complete remission (CR) received up to two courses of consolidation chemotherapy with cytarabine 2 gm/m2 on days 1 through 5 with bortezomib. Three cohorts with escalating dose levels of bortezomib were tested (0.7, 1.0, and 1.3 mg/m2). Dose-limiting toxicities were assessed during the first cycle of consolidation. The relationship between cell surface expression of CD74 and clinical outcome was assessed. Results Frequency of CR was 65% (62 of 95), and 4% of patients (four of 95) achieved CR with incomplete platelet recovery (CRp). Eleven patients developed grade 3 sensory neuropathy. Bortezomib plus Int-DAC proved tolerable at the highest dose tested. Lower CD74 expression was associated with CR/CRp (P = .04) but not with disease-free or overall survival. Conclusion The addition of bortezomib to standard 3 + 7 daunorubicin and cytarabine induction chemotherapy for AML resulted in an encouraging remission rate. The maximum tested dose of bortezomib administered in combination with Int-DAC for remission consolidation was 1.3 mg/m2 and proved tolerable. Further testing of this regimen is planned. PMID:23129738

  12. Como novos conhecimentos podem ser construídos a partir dos conhecimentos prévios: um estudo de caso How new knowledge can be constructed from previous knowledge: a case study

    Directory of Open Access Journals (Sweden)

    Francimar Martins Teixeira

    2010-01-01

    Full Text Available O presente artigo trata sobre o estudo de caso de como uma professora utiliza os conhecimentos prévios dos estudantes durante a abordagem de um novo conceito científico. Para tanto, foram realizadas filmagens de aulas de ciências durante a execução de uma sequência didática, a fim de investigar de que maneira os conhecimentos prévios dos estudantes eram tratados em sala de aula ao longo da abordagem do tema. A partir dos resultados encontrados, percebemos nas aulas observadas como a professora lidava com os conhecimentos dos estudantes. Identificamos que houve ocasiões em que ela os considerou e outras em que os desconsiderou. Apesar de ações antagônicas, tanto o fato de considerar quanto de desconsiderar parecem ter em comum a busca de manutenção de foco sob os conceitos, entendidos pela professora, como sendo os que devem ser objeto de atenção dos alunos.This article deals with a case study about how a teacher uses previous knowledge of students to approach a new concept. To this end, sciences classes were filmed during the execution of a didactic sequence, in order to investigate how previous knowledge of the students was treated in the classroom along the approach of the theme. From these results, we saw how the teacher dealt with previous knowledge of their students. We identified that there were occasions when she considered them and others in which she disregarded them. Although they are antagonistic actions, both the facts, to consider or to dismiss, have in common the search for keeping the focus on the concepts, defined by the teacher as those that should be the object of attention for the students.

  13. Crystallographic Orientation Identification in Multicrystalline Silicon Wafers Using NIR Transmission Intensity

    Science.gov (United States)

    Skenes, Kevin; Kumar, Arkadeep; Prasath, R. G. R.; Danyluk, Steven

    2018-02-01

    Near-infrared (NIR) polariscopy is a technique used for the non-destructive evaluation of the in-plane stresses in photovoltaic silicon wafers. Accurate evaluation of these stresses requires correct identification of the stress-optic coefficient, a material property which relates photoelastic parameters to physical stresses. The material stress-optic coefficient of silicon varies with crystallographic orientation. This variation poses a unique problem when measuring stresses in multicrystalline silicon (mc-Si) wafers. This paper concludes that the crystallographic orientation of silicon can be estimated by measuring the transmission of NIR light through the material. The transmission of NIR light through monocrystalline wafers of known orientation were compared with the transmission of NIR light through various grains in mc-Si wafers. X-ray diffraction was then used to verify the relationship by obtaining the crystallographic orientations of these assorted mc-Si grains. Variation of transmission intensity for different crystallographic orientations is further explained by using planar atomic density. The relationship between transmission intensity and planar atomic density appears to be linear.

  14. Incorporation of crystallographic temperature factors in the statistical analysis of protein tertiary structures.

    Science.gov (United States)

    Bott, R; Frane, J

    1990-08-01

    A method to identify statistically significant differences between equivalent atoms in two closely related protein X-ray crystallographic structures is described. This method uses the linear relationship found between the logarithm of the distance between equivalent atoms and their mean temperature factor to determine, by linear regression, the expected difference and variance.

  15. Axial‐type olivine crystallographic preferred orientations: the effect of strain geometry on mantle texture

    NARCIS (Netherlands)

    Chatzaras, V.; Kruckenberg, Seth C.; Cohen, Shaina M.; Medaris Jr., L. Gordon; Withers, Anthony C.; Bagley, Brian

    The effect of finite strain geometry on crystallographic preferred orientation (CPO) is poorly constrained in the upper mantle. Specifically, the relationship between shape preferred orientation (SPO) and CPO in the mantle rocks remains unclear. We analyzed a suite of 40 spinel peridotite xenoliths

  16. Light-Patterned Crystallographic Direction of a Self-Organized 3D Soft Photonic Crystal.

    Science.gov (United States)

    Zheng, Zhi-Gang; Yuan, Cong-Long; Hu, Wei; Bisoyi, Hari Krishna; Tang, Ming-Jie; Liu, Zhen; Sun, Pei-Zhi; Yang, Wei-Qiang; Wang, Xiao-Qian; Shen, Dong; Li, Yannian; Ye, Fangfu; Lu, Yan-Qing; Li, Guoqiang; Li, Quan

    2017-11-01

    Uniform and patterned orientation of a crystallographic direction of ordered materials is of fundamental significance and of great interest for electronic and photonic applications. However, such orientation control is generally complicated and challenging with regard to inorganic and organic crystalline materials due to the occurrence of uncontrollable dislocations or defects. Achieving uniform lattice orientation in frustrated liquid-crystalline phases, like cubic blue phases, is a formidable task. Taming and tailoring the ordering of such soft, cubic lattices along predetermined or desired directions, and even imparting a prescribed pattern on lattice orientation, are more challenging, due to the entropy-domination attribute of soft matter. Herein, we disclose a facile way to realize designed micropatterning of a crystallographic direction of a soft, cubic liquid-crystal superstructure, exhibiting an alternate uniform and random orientation of the lattice crystallographic direction enabled by a photoalignment technique. Because of the rewritable trait of the photoalignment film, the pattern can be erased and rewritten on-demand by light. Such an oriented soft lattice sensitively responds to various external stimuli such as temperature, electric field, and light irradiation. Furthermore, advanced reflective photonic applications are achieved based on the patterned crystallographic orientation of the cubic blue phase, soft lattice. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Cambridge Crystallographic Data Centre. IV. Preparation of "Interatomic Distances 1960-65"

    Science.gov (United States)

    Allen, F. H.; And Others

    1973-01-01

    The Cambridge Crystallographic Data Centre is concerned with the retrieval, evaluation, synthesis, and dissemination of structural data obtained by diffraction methods. This paper describes the use of a computer-based file system of both bibliographic information and numeric data to produce a compendium of interatomic distances. (10 references)…

  18. The "critical limits for crystallinity" in nanoparticles of the elements: A combined thermodynamic and crystallographic critique

    Science.gov (United States)

    Pelegrina, J. L.; Guillermet, A. Fernández

    2018-03-01

    The theme of the present work is the procedure for evaluating the minimum size for the stability of a crystalline particle with respect to the same group of atoms but in the amorphous state. A key goal of the study is the critical analysis of an extensively quoted paper by F.G. Shi [J. Mater. Res. 9 (1994) 1307-1313], who presented a criterion for evaluating a "crystallinity distance" (h) through its relation with the "critical diameter" (dC) of a particle, i.e., the diameter below which no particles with the crystalline structure are expected to exist at finite temperatures. Key assumptions of Shi's model are a direct proportionality relation between h and dC , and a prescription for estimating h from crystallographic information. In the present work the accuracy of the Shi model is assessed with particular reference to nanoparticles of the elements. To this end, an alternative way to obtain h, that better realizes Shi's idea of this quantity as "the height of a monolayer of atoms on the bulk crystal surface", is explored. Moreover, a thermodynamic calculation of dC , which involves a description of the bulk- and the surface contributions to the crystalline/amorphous relative phase stability for nanoparticles, is performed. It is shown that the Shi equation does not account for the key features of the h vs. dC relation established in the current work. Consequently, it is concluded that the parameter h obtained only from information about the structure of the crystalline phase, does not provide an accurate route to estimate the quantity dC . In fact, a key result of the current study is that dC crucially depends on the relation between bulk- and surface contributions to the crystalline/amorphous relative thermodynamic stability.

  19. Simultaneous incorporation of carbonate and fluoride in synthetic apatites: Effect on crystallographic and physico-chemical properties.

    Science.gov (United States)

    Yao, Fang; LeGeros, John P; LeGeros, Racquel Z

    2009-07-01

    The mineral in bone is an impure hydroxyapatite, with carbonate as the chief minor substituent. Fluoride has been shown to stimulate osteoblastic activity and inhibit osteoclastic resorption in vitro. CO(3)- and F-substituted apatite (CFA) has been considered as potential bone graft material for orthopedic and dental applications. The objective of this study was to determine the effects of simultaneously incorporated CO(3) and F on the crystallographic physico-chemical properties of apatite. The results showed that increasing CO(3) and Na content in apatites with relatively constant F concentration caused a decrease in crystallite size and an increase in the extent of calcium release; increasing F content in apatites with relatively constant CO(3) concentration caused an increase in crystallite size and a decrease in the extent of Ca release. These findings suggest that CFAs as bone graft materials of desired solubility can be prepared by manipulating the relative concentrations of CO(3) and F incorporated in the apatite.

  20. Induced vaginal birth after previous caesarean section

    Directory of Open Access Journals (Sweden)

    Akylbek Tussupkaliyev

    2016-11-01

    Full Text Available Introduction The rate of operative birth by Caesarean section is constantly rising. In Kazakhstan, it reaches 27 per cent. Research data confirm that the percentage of successful vaginal births after previous Caesarean section is 50–70 per cent. How safe the induction of vaginal birth after Caesarean (VBAC remains unclear. Methodology The studied techniques of labour induction were amniotomy of the foetal bladder with the vulsellum ramus, intravaginal administration of E1 prostaglandin (Misoprostol, and intravenous infusion of Oxytocin-Richter. The assessment of rediness of parturient canals was conducted by Bishop’s score; the labour course was assessed by a partogram. The effectiveness of labour induction techniques was assessed by the number of administered doses, the time of onset of regular labour, the course of labour and the postpartum period and the presence of complications, and the course of the early neonatal period, which implied the assessment of the child’s condition, described in the newborn development record. The foetus was assessed by medical ultrasound and antenatal and intranatal cardiotocography (CTG. Obtained results were analysed with SAS statistical processing software. Results The overall percentage of successful births with intravaginal administration of Misoprostol was 93 per cent (83 of cases. This percentage was higher than in the amniotomy group (relative risk (RR 11.7 and was similar to the oxytocin group (RR 0.83. Amniotomy was effective in 54 per cent (39 of cases, when it induced regular labour. Intravenous oxytocin infusion was effective in 94 per cent (89 of cases. This percentage was higher than that with amniotomy (RR 12.5. Conclusions The success of vaginal delivery after previous Caesarean section can be achieved in almost 70 per cent of cases. At that, labour induction does not decrease this indicator and remains within population boundaries.

  1. Usefulness of indirect alcohol biomarkers for predicting recidivism of drunk-driving among previously convicted drunk-driving offenders: results from the recidivism of alcohol-impaired driving (ROAD) study.

    Science.gov (United States)

    Maenhout, Thomas M; Poll, Anneleen; Vermassen, Tijl; De Buyzere, Marc L; Delanghe, Joris R

    2014-01-01

    In several European countries, drivers under the influence (DUI), suspected of chronic alcohol abuse are referred for medical and psychological examination. This study (the ROAD study, or Recidivism Of Alcohol-impaired Driving) investigated the usefulness of indirect alcohol biomarkers for predicting drunk-driving recidivism in previously convicted drunk-driving offenders. The ROAD study is a prospective study (2009-13) that was performed on 517 randomly selected drivers in Belgium. They were convicted for drunk-driving for which their licence was confiscated. The initial post-arrest blood samples were collected and analysed for percentage carbohydrate-deficient transferrin (%CDT), transaminsase activities [alanine amino transferase (ALT), aspartate amino transferase (AST)], gamma-glutamyltransferase (γGT) and red cell mean corpuscular volume (MCV). The observation time for each driver was 3 years and dynamic. A logistic regression analysis revealed that ln(%CDT) (P drunk-driving. The ROAD index (which includes ln(%CDT), ln(γGT), -ln(ALT) and the sex of the driver) was calculated and had a significantly higher area under the receiver operator characteristic curve (0.71) than the individual biomarkers for drunk-driving recidivism. Drivers with a high risk of recidivating (ROAD index ≥ 25%; third tertile) could be distinguished from drivers with an intermediate risk (16% ≤ ROAD index drunk-driving. The association with gamma-glutamyltransferase, alanine amino transferase and the sex of the driver could have additional value for identifying drunk-drivers at intermediate risk of recidivism. Non-specific indirect alcohol markers, such as alanine amino transferase, gamma-glutamyltransferase, aspartate amino transferase and red cell mean corpuscular volume have minimal added value to % carbohydrate-deficient transferrin for distinguishing drunk drivers with a low or high risk of recidivism. © 2013 Society for the Study of Addiction.

  2. Mimicking of Estradiol Binding by Flame Retardants and Their Metabolites: A Crystallographic Analysis

    Science.gov (United States)

    Gosavi, Rajendrakumar A.; Knudsen, Gabriel A.; Birnbaum, Linda S.

    2013-01-01

    Background: Brominated flame retardants (BFRs), used in many types of consumer goods, are being studied because of concerns about possible health effects related to endocrine disruption, immunotoxicity, reproductive toxicity, and neurotoxicity. Tetrabromobisphenol A (TBBPA), the most widely used BFR, and human metabolites of certain congeners of polybrominated diphenyl ether (e.g., 3-OH-BDE-47) have been suggested to inhibit estrogen sulfotransferase, potentially affecting estrogen metabolism. Objectives: Our primary goal was to understand the structural mechanism for inhibition of the hormone-metabolizing enzyme estrogen sulfotransferase by certain BFRs. We also sought to understand various factors that facilitate the binding of flame retardants in the enzyme binding pocket. Methods: We used X-ray crystallography to obtain atomic detail of the binding modes of TBBPA and 3-OH-BDE-47 to estrogen sulfotransferase for comparison with binding of the endogenous substrate estradiol. Results: The crystal structures reveal how BFRs mimic estradiol binding as well as the various interactions between the compounds and protein residues that facilitate its binding. In addition, the structures provide insights into the ability of the sulfotransferase substrate binding pocket to accommodate a range of halogenated compounds that satisfy minimal structural criteria. Conclusions: Our results show how BFRs or their metabolites can bind to and inhibit a key hormone-metabolizing enzyme, potentially causing endocrine disruption. Citation: Gosavi RA, Knudsen GA, Birnbaum LS, Pedersen LC. 2013. Mimicking of estradiol binding by flame retardants and their metabolites: a crystallographic analysis. Environ Health Perspect 121:1194–1199; http://dx.doi.org/10.1289/ehp.1306902 PMID:23959441

  3. Identification of succinic semialdehyde reductases from Geobacter: expression, purification, crystallization, preliminary functional, and crystallographic analysis

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yanfeng; Gao, Xiaoli; Zheng, Yi; Garavito, R. Michael (MSU)

    2012-04-30

    Succinic semialdehyde reductase (SSAR) is an important enzyme involved in {gamma}-aminobutyrate (GABA) metabolism. By converting succinic semialdehyde (SSA) to {gamma}-hydroxybutyrate (GHB), the SSAR facilitates an alternative pathway for GABA degradation. In this study, we identified SSARs from Geobacter sulfurreducens and Geobacter metallireducens (GsSSAR and GmSSAR, respectively). The enzymes were over-expressed in Escherichia coli and purified to near homogeneity. Both GsSSAR and GmSSAR showed the activity of reducing SSA using nicotinamide adenine dinucleotide phosphate as a co-factor. The oligomeric sizes of GsSSAR and GmSSAR, as determined by analytical size exclusion chromatography, suggest that the enzymes presumably exist as tetramers in solution. The recombinant GsSSAR and GmSSAR crystallized in the presence of NADP{sup +}, and the resulting crystals diffracted to 1.89 {angstrom} (GsSSAR) and 2.25 {angstrom} (GmSSAR) resolution. The GsSSAR and GmSSAR crystals belong to the space groups P2{sub 1}22{sub 1} (a = 99.61 {angstrom}, b = 147.49 {angstrom}, c = 182.47 {angstrom}) and P1 (a = 75.97 {angstrom}, b = 79.14 {angstrom}, c = 95.47 {angstrom}, {alpha} = 82.15{sup o}, {beta} = 88.80{sup o}, {gamma} = 87.66{sup o}), respectively. Preliminary crystallographic data analysis suggests the presence of eight protein monomers in the asymmetric units for both GsSSAR and GmSSAR.

  4. Rates of induced abortion in Denmark according to age, previous births and previous abortions

    Directory of Open Access Journals (Sweden)

    Marie-Louise H. Hansen

    2009-11-01

    Full Text Available Background: Whereas the effects of various socio-demographic determinants on a woman's risk of having an abortion are relatively well-documented, less attention has been given to the effect of previous abortions and births. Objective: To study the effect of previous abortions and births on Danish women's risk of an abortion, in addition to a number of demographic and personal characteristics. Data and methods: From the Fertility of Women and Couples Dataset we obtained data on the number of live births and induced abortions by year (1981-2001, age (16-39, county of residence and marital status. Logistic regression analysis was used to estimate the influence of the explanatory variables on the probability of having an abortion in a relevant year. Main findings and conclusion: A woman's risk of having an abortion increases with the number of previous births and previous abortions. Some interactions were was found in the way a woman's risk of abortion varies with calendar year, age and parity. The risk of an abortion for women with no children decreases while the risk of an abortion for women with children increases over time. Furthermore, the risk of an abortion decreases with age, but relatively more so for women with children compared to childless women. Trends for teenagers are discussed in a separate section.

  5. Congruency sequence effects are driven by previous-trial congruency, not previous-trial response conflict

    OpenAIRE

    Weissman, Daniel H.; Carp, Joshua

    2013-01-01

    Congruency effects in distracter interference tasks are often smaller after incongruent trials than after congruent trials. However, the sources of such congruency sequence effects (CSEs) are controversial. The conflict monitoring model of cognitive control links CSEs to the detection and resolution of response conflict. In contrast, competing theories attribute CSEs to attentional or affective processes that vary with previous-trial congruency (incongruent vs. congruent). The present study s...

  6. A Phase II Study of the c-Met Inhibitor Tivantinib in Combination with FOLFOX for the Treatment of Patients with Previously Untreated Metastatic Adenocarcinoma of the Distal Esophagus, Gastroesophageal Junction, or Stomach.

    Science.gov (United States)

    Pant, Shubham; Patel, Manish; Kurkjian, Carla; Hemphill, Brian; Flores, Maria; Thompson, Dana; Bendell, Johanna

    2017-08-09

    This phase I/II study was designed to determine the maximum tolerated dose of tivantinib in combination with standard dose FOLFOX for the treatment of patients with advanced solid tumors and to evaluate the safety and efficacy of this combination for patients with previously untreated metastatic adenocarcinoma of the distal esophagus, gastroesophageal (GE) junction, or stomach. Patients with advanced solid tumors for which FOLFOX would be appropriate chemotherapy received escalating doses of tivantinib BID (days 1-14) in a standard 3 + 3 design in phase I. In phase II, patients with advanced GE cancer received standard FOLFOX day 1 and tivantinib (360 mg PO BID) days 1-14 of each 2-week cycle. Restaging occurred every four cycles. The primary phase II endpoint was response rate (RR). Forty-nine patients were enrolled (15 on phase I and 34 on phase II). The expansion dose was established as tivantinib 360 mg BID in combination with FOLFOX. Thirty-two phase II patients were treated for a median of eight cycles (range, 1-38), with an overall RR of 38%. Treatment-related toxicities included neutropenia, fatigue, diarrhea, nausea, and peripheral neuropathy. Median progression-free survival (PFS) was 6.1 hmonths with a median time to progression of 7.0 months. Median overall survival was 9.6 months. Two patients remain on study at the time of this analysis. The combination treatment of tivantinib plus FOLFOX in patients with advanced GE cancer showed a response and PFS in the range of historical controls for first-line FOLFOX therapy. However, two patients had extended time on study treatment (36 and 45 cycles) at the time of data cutoff.

  7. A school-based program implemented by community providers previously trained for the prevention of eating and weight-related problems in secondary-school adolescents: the MABIC study protocol

    Science.gov (United States)

    2013-01-01

    Background The prevention of eating disorders and disordered eating are increasingly recognized as public health priorities. Challenges in this field included moving from efficacy to effectiveness and developing an integrated approach to the prevention of a broad spectrum of eating and weight-related problems. A previous efficacy trial indicated that a universal disordered eating prevention program, based on the social cognitive model, media literacy educational approach and cognitive dissonance theory, reduced risk factors for disordered eating, but it is unclear whether this program has effects under more real-world conditions. The main aim of this effectiveness trial protocol is to test whether this program has effects when incorporating an integrated approach to prevention and when previously-trained community providers implement the intervention. Methods/design The research design involved a multi-center non-randomized controlled trial with baseline, post and 1-year follow-up measures. Six schools from the city of Sabadell (close to Barcelona) participated in the intervention group, and eleven schools from four towns neighboring Sabadell participated in the control group. A total of 174 girls and 180 boys in the intervention group, and 484 girls and 490 boys in the control group were registered in class lists prior to baseline. A total of 18 community providers, secondary-school class tutors, nurses from the Catalan Government’s Health and School Program, and health promotion technicians from Sabadell City Council were trained and delivered the program. Shared risk factors of eating and weight-related problems were assessed as main measures. Discussion It will be vital for progress in disordered eating prevention to conduct effectiveness trials, which test whether interventions are effective when delivered by community providers under ecologically valid conditions, as opposed to tightly controlled research trials. The MABIC project will provide new

  8. A school-based program implemented by community providers previously trained for the prevention of eating and weight-related problems in secondary-school adolescents: the MABIC study protocol.

    Science.gov (United States)

    Sánchez-Carracedo, David; López-Guimerà, Gemma; Fauquet, Jordi; Barrada, Juan Ramón; Pàmias, Montserrat; Puntí, Joaquim; Querol, Mireia; Trepat, Esther

    2013-10-12

    The prevention of eating disorders and disordered eating are increasingly recognized as public health priorities. Challenges in this field included moving from efficacy to effectiveness and developing an integrated approach to the prevention of a broad spectrum of eating and weight-related problems. A previous efficacy trial indicated that a universal disordered eating prevention program, based on the social cognitive model, media literacy educational approach and cognitive dissonance theory, reduced risk factors for disordered eating, but it is unclear whether this program has effects under more real-world conditions. The main aim of this effectiveness trial protocol is to test whether this program has effects when incorporating an integrated approach to prevention and when previously-trained community providers implement the intervention. The research design involved a multi-center non-randomized controlled trial with baseline, post and 1-year follow-up measures. Six schools from the city of Sabadell (close to Barcelona) participated in the intervention group, and eleven schools from four towns neighboring Sabadell participated in the control group. A total of 174 girls and 180 boys in the intervention group, and 484 girls and 490 boys in the control group were registered in class lists prior to baseline. A total of 18 community providers, secondary-school class tutors, nurses from the Catalan Government's Health and School Program, and health promotion technicians from Sabadell City Council were trained and delivered the program. Shared risk factors of eating and weight-related problems were assessed as main measures. It will be vital for progress in disordered eating prevention to conduct effectiveness trials, which test whether interventions are effective when delivered by community providers under ecologically valid conditions, as opposed to tightly controlled research trials. The MABIC project will provide new contributions in this transition from efficacy

  9. THE LIS STUDY (LYUBERTSY STUDY ON MORTALITY RATE IN PATIENTS AFTER ACUTE MYOCARDIAL INFARCTION. EVALUATION OF DRUG THERAPY. PART 2. INFLUENCE OF PREVIOUS DRUG TREATMENT ON LONG-TERM LIFE PROGNOSIS

    Directory of Open Access Journals (Sweden)

    S. Yu. Martsevich

    2012-01-01

    Full Text Available Aim. To evaluate drug therapy received by patients who had survived acute myocardial infarction (AMI in the framework of the AMI register (the “LIS” study and estimate this therapy influence on long-term outcomes of the disease. Material and methods. The total of 961 patients of 1133 enrolled in the “LIS” study , were discharged from hospital. 191 patients had died during follow-up. 632 patients (who had survived and consented to visit out-patient clinic underwent repeated examination (median of follow-up 1.6 [1.0; 2.4] years. Data about treatment before and during AMI were received from patient’s charts; data about treatment after AMI were obtained from out-patient medical records. Results. Before reference AMI only a small number of the patients received the main drug groups (antiplatelet agents, β-blockers, ACE inhibitors, statins, at that ACE inhibitors were prescribed more often than the others. Use of β-blockers and ACE inhibitors before reference AMI significantly improved long-term life prognosis [relative risk (RR 0.70 and 0.66, respectively]. Rate of the main drug groups prescribed in hospital was rather high with the exception of thrombolytics (less than 10%. Thrombolytics, β-blockers and antiplatelet agents prescribed in hospital significantly improved long-term life prognosis of patients (RR 0.42, 0.65 and 0.58 respectively. At the second visit (according to data of out-patient medical records rate of antiplatelet agents, ACE inhibitors, β-blockers and statins prescription exceeded 60%. Conclusion. Very low prevalence of adequate drug therapy preceding AMI determines high mortality rate among survived acute stage of myocardial infarction patients in long-term period.

  10. THE LIS STUDY (LYUBERTSY STUDY ON MORTALITY RATE IN PATIENTS AFTER ACUTE MYOCARDIAL INFARCTION. EVALUATION OF DRUG THERAPY. PART 2. INFLUENCE OF PREVIOUS DRUG TREATMENT ON LONG-TERM LIFE PROGNOSIS

    Directory of Open Access Journals (Sweden)

    S. Yu. Martsevich

    2015-12-01

    Full Text Available Aim. To evaluate drug therapy received by patients who had survived acute myocardial infarction (AMI in the framework of the AMI register (the “LIS” study and estimate this therapy influence on long-term outcomes of the disease. Material and methods. The total of 961 patients of 1133 enrolled in the “LIS” study , were discharged from hospital. 191 patients had died during follow-up. 632 patients (who had survived and consented to visit out-patient clinic underwent repeated examination (median of follow-up 1.6 [1.0; 2.4] years. Data about treatment before and during AMI were received from patient’s charts; data about treatment after AMI were obtained from out-patient medical records. Results. Before reference AMI only a small number of the patients received the main drug groups (antiplatelet agents, β-blockers, ACE inhibitors, statins, at that ACE inhibitors were prescribed more often than the others. Use of β-blockers and ACE inhibitors before reference AMI significantly improved long-term life prognosis [relative risk (RR 0.70 and 0.66, respectively]. Rate of the main drug groups prescribed in hospital was rather high with the exception of thrombolytics (less than 10%. Thrombolytics, β-blockers and antiplatelet agents prescribed in hospital significantly improved long-term life prognosis of patients (RR 0.42, 0.65 and 0.58 respectively. At the second visit (according to data of out-patient medical records rate of antiplatelet agents, ACE inhibitors, β-blockers and statins prescription exceeded 60%. Conclusion. Very low prevalence of adequate drug therapy preceding AMI determines high mortality rate among survived acute stage of myocardial infarction patients in long-term period.

  11. From “Mr. Guthrie is profoundly mistaken ...” to “Our data do not seem to confirm the results of a previous study on...”: A diachronic study of polemicity in academic writing (1810-1995

    Directory of Open Access Journals (Sweden)

    Françoise Salager-Meyer

    1999-04-01

    Full Text Available Objective: The objective of this paper is to investigate the quantitative and qualitative diachronic evolution of critical (Cr with respect to non-critical (NCr references in English medical discourse over a 185 year-period.Materials and Methods: We analyzed a corpus of 90 medical articles drawn from 34 different journals published between 1810 and 1995. Cr and NCr references were recorded in each paper and their frequency of occurrence was computed per 20 year-period. Results were analyzed by means of Chi-square tests.Results: Our quantitative results indicate that in the corpus as a whole NCr significantly outweigh Cr references. When diachronically analyzed, our quantitative data revealed that the corpus analyzed could be divided into 2 blocks: Block A (1810-1929 and Block B (1930-1995, the cutting point being the 1930’s when NCr references started exhibiting a dramatic ascent. Our findings further showed that, proportionally speaking, Cr references were significantly more frequent in Block A than in Block B, but that NCr references significantly outnumbered Cr ones in Block B. Our quantitative data also indicated that the NCr/Cr reference ratio remained rather constant for the first 120 years studied, but that it changed radically from the 1930’s. Finally, our qualitative findings revealed that 19th and early 20th century Cr references were formulated in a much more direct, involved, personal and author-responsible manner than their mid- and late 20th century counterparts, the rhetorical features of the latter being a pronounced hedginess and the shifting of the disagreeement responsibility from a human agent (who became a detached and apparently neutral actor to an inanimate “talking fact/finding” which is then given a prominent thematic position.Conclusions: We conclude that 19th and early 20th century medical papers adopted a critical stand more frequently than mid- and late 20th century medical discourse did, and that the

  12. Automatic electromagnetic valve for previous vacuum

    International Nuclear Information System (INIS)

    Granados, C. E.; Martin, F.

    1959-01-01

    A valve which permits the maintenance of an installation vacuum when electric current fails is described. It also lets the air in the previous vacuum bomb to prevent the oil ascending in the vacuum tubes. (Author)

  13. Preliminary X-ray crystallographic analysis of sulfide:quinone oxidoreductase from Acidithiobacillus ferrooxidans

    International Nuclear Information System (INIS)

    Zhang, Yanfei; Cherney, Maia M.; Solomonson, Matthew; Liu, Jianshe; James, Michael N. G.; Weiner, Joel H.

    2009-01-01

    The sulfide:quinone oxidoreductase from A. ferrooxidans ATCC 23270 was overexpressed in E. coli and purified. Crystallization and preliminarily X-ray crystallographic analysis were performed for the recombinant enzyme. The gene product of open reading frame AFE-1293 from Acidithiobacillus ferrooxidans ATCC 23270 is annotated as encoding a sulfide:quinone oxidoreductase, an enzyme that catalyses electron transfer from sulfide to quinone. Following overexpression in Escherichia coli, the enzyme was purified and crystallized using the hanging-drop vapour-diffusion method. The native crystals belonged to the tetragonal space group P4 2 2 1 2, with unit-cell parameters a = b = 131.7, c = 208.8 Å, and diffracted to 2.3 Å resolution. Preliminary crystallographic analysis indicated the presence of a dimer in the asymmetric unit, with an extreme value of the Matthews coefficient (V M ) of 4.53 Å 3 Da −1 and a solvent content of 72.9%

  14. Auxeticity of Yukawa Systems with Nanolayers in the (111 Crystallographic Plane

    Directory of Open Access Journals (Sweden)

    Paweł M. Pigłowski

    2017-11-01

    Full Text Available Elastic properties of model crystalline systems, in which the particles interact via the hard potential (infinite when any particles overlap and zero otherwise and the hard-core repulsive Yukawa interaction, were determined by Monte Carlo simulations. The influence of structural modifications, in the form of periodic nanolayers being perpendicular to the crystallographic axis [111], on auxetic properties of the crystal was investigated. It has been shown that the hard sphere nanolayers introduced into Yukawa crystals allow one to control the elastic properties of the system. It has been also found that the introduction of the Yukawa monolayers to the hard sphere crystal induces auxeticity in the [ 11 1 ¯ ] [ 112 ] -direction, while maintaining the negative Poisson’s ratio in the [ 110 ] [ 1 1 ¯ 0 ] -direction, thus expanding the partial auxeticity of the system to an additional important crystallographic direction.

  15. Growth and crystallographic feature-dependent characterization of spinel zinc ferrite thin films by RF sputtering.

    Science.gov (United States)

    Liang, Yuan-Chang; Hsia, Hao-Yuan

    2013-12-19

    ZnFe2O4 (ZFO) thin films exhibiting varying crystallographic features ((222)-epitaxially, (400)-epitaxially, and randomly oriented films) were grown on various substrates by radio-frequency magnetron sputtering. The type of substrate used profoundly affected the surface topography of the resulting ZFO films. The surface of the ZFO (222) epilayer was dense and exhibited small rectangular surface grains; however, the ZFO (400) epilayer exhibited small grooves. The surface of the randomly oriented ZFO thin film exhibited distinct three-dimensional island-like grains that demonstrated considerable surface roughness. Magnetization-temperature curves revealed that the ZFO thin films exhibited a spin-glass transition temperature of approximately 40 K. The crystallographic orientation of the ZFO thin films strongly affected magnetic anisotropy. The ZFO (222) epitaxy exhibited the strongest magnetic anisotropy, whereas the randomly oriented ZFO thin film exhibited no clear magnetic anisotropy.

  16. Microstructure and crystallographic texture of pure titanium parts generated by laser additive manufacturing

    Science.gov (United States)

    Arias-González, Felipe; del Val, Jesús; Comesaña, Rafael; Penide, Joaquín; Lusquiños, Fernando; Quintero, Félix; Riveiro, Antonio; Boutinguiza, Mohamed; Gil, Francisco Javier; Pou, Juan

    2018-01-01

    In this paper, the microstructure and crystallographic texture of pure Ti thin walls generated by Additive Manufacturing based on Laser Cladding (AMLC) are analyzed in depth. From the results obtained, it is possible to better understand the AMLC process of pure titanium. The microstructure observed in the samples consists of large elongated columnar prior β grains which have grown epitaxially from the substrate to the top, in parallel to the building direction. Within the prior β grains, α-Ti lamellae and lamellar colonies are the result of cooling from above the β-transus temperature. This transformation follows the Burgers relationship and the result is a basket-weave microstructure with a strong crystallographic texture. Finally, a thermal treatment is proposed to transform the microstructure of the as-deposited samples into an equiaxed microstructure of α-Ti grains.

  17. Surface crystallographic structures of cellulose nanofiber films and overlayers of pentacene

    Science.gov (United States)

    Nakayama, Yasuo; Mori, Toshiaki; Tsuruta, Ryohei; Yamanaka, Soichiro; Yoshida, Koki; Imai, Kento; Koganezawa, Tomoyuki; Hosokai, Takuya

    2018-03-01

    Cellulose nanofibers or nanocellulose is a promising recently developed biomass and biodegradable material used for various applications. In order to utilize this material as a substrate in organic electronic devices, thorough understanding of the crystallographic structures of the surfaces of the nanocellulose composites and of their interfaces with organic semiconductor molecules is essential. In this work, surface crystallographic structures of nanocellulose films (NCFs) and overlayers of pentacene were investigated by two-dimensional grazing-incidence X-ray diffraction. The NCFs are found to crystallize on solid surfaces with the crystal lattice preserving the same structure of the known bulk phase, whereas distortion of interchain packing toward the surface normal direction is suggested. The pentacene overlayers on the NCFs are found to form the thin-film phase with an in-plane mean crystallite size of over 10 nm.

  18. Comparison of the free volume sizes and shapes determined from crystallographic and PALS data

    Directory of Open Access Journals (Sweden)

    Tydda Maciej

    2015-12-01

    Full Text Available Two different classes of molecular crystals were investigated. The first group was benzenediols, which are characterized by the same chemical composition but a different organization of their crystallographic structures; all of the compounds from this group have only one kind of free volumes. The second class was represented by olanzapine, which has more complex chemical composition and two kinds of free volumes in the structure. The o-Ps lifetime values determined from positron annihilation lifetime spectroscopy (PALS measurements agree quite well with those calculated for sizes found from crystallographic data for benzenediols (agreement within 10% of the lifetime values. For olanzapine, a good agreement is observed in the case of cuboidal free volumes, while for the other kind of void, the agreement is less satisfactory. Positronium diffusion coefficient determined from o-Ps redistribution in olanzapine agrees with these found for polymers.

  19. Myocardial adaption to HI(RT in previously untrained men with a randomized, longitudinal cardiac MR imaging study (Physical adaptions in Untrained on Strength and Heart trial, PUSH-trial.

    Directory of Open Access Journals (Sweden)

    Michael Scharf

    Full Text Available Although musculoskeletal effects in resistance training are well described, little is known about structural and functional cardiac adaption in formerly untrained subjects. We prospectively evaluated whether short term high intensity (resistance training (HI(RT induces detectable morphologic cardiac changes in previously untrained men in a randomized controlled magnetic resonance imaging (MRI study.80 untrained middle-aged men were randomly assigned to a HI(RT-group (n = 40; 43.5±5.9 years or an inactive control group (n = 40; 42.0±6.3 years. HI(RT comprised 22 weeks of training focusing on a single-set to failure protocol in 2-3 sessions/week, each with 10-13 exercises addressing main muscle groups. Repetitions were decreased from 8-10 to 3-5 during study period. Before and after HI(RT all subjects underwent physiologic examination and cardiac MRI (cine imaging, tagging.Indexed left (LV and right ventricular (RV volume (LV: 76.8±15.6 to 78.7±14.8 ml/m2; RV: 77.0±15.5 to 78.7±15.1 ml/m2 and mass (LV: 55.5±9.7 to 57.0±8.8 g/m2; RV: 14.6±3.0 to 15.0±2.9 g/m2 significantly increased with HI(RT (all p<0.001. Mean LV and RV remodeling indices of HI(RT-group did not alter with training (0.73g/mL and 0.19g/mL, respectively [p = 0.96 and p = 0.87], indicating balanced cardiac adaption. Indexed LV (48.4±11.1 to 50.8±11.0 ml/m2 and RV (48.5±11.0 to 50.6±10.7 ml/m2 stroke volume significantly increased with HI(RT (p<0.001. Myocardial strain and strain rates did not change following resistance exercise. Left atrial volume at end systole slightly increased after HI(RT (36.2±7.9 to 37.0±8.4 ml/m2, p = 0.411, the ratio to end-diastolic LV volume at baseline and post-training was unchanged (0.47 vs. 0.47, p = 0.79.22 weeks of HI(RT lead to measurable, physiological changes in cardiac atrial and ventricular morphologic characteristics and function in previously untrained men.The PUSH-trial is registered at the US National Institutes of Health

  20. Determination of crystallographic and macroscopic orientation of planar structures in TEM

    DEFF Research Database (Denmark)

    Huang, X.; Liu, Q.

    1998-01-01

    With the aid of a double-tilt holder in a transmission electron microscope (TEM), simple methods are described for determination of the crystallographic orientation of a planar structure and for calculation of the macroscopic orientation of the planar structure. The correlation between a planar...... taken at tilted positions, can be transformed to the real macroscopic orientation of the planar structures with estimated error of about +/- 2 degrees. (C) 1998 Elsevier Science B.V. All rights reserved....

  1. Reintroducing Electrostatics into Macromolecular Crystallographic Refinement: Application to Neutron Crystallography and DNA Hydration

    OpenAIRE

    Fenn, Timothy D.; Schnieders, Michael J.; Mustyakimov, Marat; Wu, Chuanjie; Langan, Paul; Pande, Vijay S.; Brunger, Axel T.

    2011-01-01

    Most current crystallographic structure refinements augment the diffraction data with a priori information consisting of bond, angle, dihedral, planarity restraints and atomic repulsion based on the Pauli exclusion principle. Yet, electrostatics and van der Waals attraction are physical forces that provide additional a priori information. Here we assess the inclusion of electrostatics for the force field used for all-atom (including hydrogen) joint neutron/X-ray refinement. Two DNA and a prot...

  2. Deriving Quantitative Crystallographic Information from the Wavelength-Resolved Neutron Transmission Analysis Performed in Imaging Mode

    Directory of Open Access Journals (Sweden)

    Hirotaka Sato

    2017-12-01

    Full Text Available Current status of Bragg-edge/dip neutron transmission analysis/imaging methods is presented. The method can visualize real-space distributions of bulk crystallographic information in a crystalline material over a large area (~10 cm with high spatial resolution (~100 μm. Furthermore, by using suitable spectrum analysis methods for wavelength-dependent neutron transmission data, quantitative visualization of the crystallographic information can be achieved. For example, crystallographic texture imaging, crystallite size imaging and crystalline phase imaging with texture/extinction corrections are carried out by the Rietveld-type (wide wavelength bandwidth profile fitting analysis code, RITS (Rietveld Imaging of Transmission Spectra. By using the single Bragg-edge analysis mode of RITS, evaluations of crystal lattice plane spacing (d-spacing relating to macro-strain and d-spacing distribution’s FWHM (full width at half maximum relating to micro-strain can be achieved. Macro-strain tomography is performed by a new conceptual CT (computed tomography image reconstruction algorithm, the tensor CT method. Crystalline grains and their orientations are visualized by a fast determination method of grain orientation for Bragg-dip neutron transmission spectrum. In this paper, these imaging examples with the spectrum analysis methods and the reliabilities evaluated by optical/electron microscope and X-ray/neutron diffraction, are presented. In addition, the status at compact accelerator driven pulsed neutron sources is also presented.

  3. The analysis of crystallographic symmetry types in finite groups

    Science.gov (United States)

    Sani, Atikah Mohd; Sarmin, Nor Haniza; Adam, Nooraishikin; Zamri, Siti Norziahidayu Amzee

    2014-06-01

    Undeniably, it is human nature to prefer objects which are considered beautiful. Most consider beautiful as perfection, hence they try to create objects which are perfectly balance in shape and patterns. This creates a whole different kind of art, the kind that requires an object to be symmetrical. This leads to the study of symmetrical objects and pattern. Even mathematicians and ethnomathematicians are very interested with the essence of symmetry. One of these studies were conducted on the Malay traditional triaxial weaving culture. The patterns derived from this technique are symmetrical and this allows for further research. In this paper, the 17 symmetry types in a plane, known as the wallpaper groups, are studied and discussed. The wallpaper groups will then be applied to the triaxial patterns of food cover in Malaysia.

  4. Randomized Phase II Study of R-CHOP With or Without Bortezomib in Previously Untreated Patients With Non-Germinal Center B-Cell-Like Diffuse Large B-Cell Lymphoma.

    Science.gov (United States)

    Leonard, John P; Kolibaba, Kathryn S; Reeves, James A; Tulpule, Anil; Flinn, Ian W; Kolevska, Tatjana; Robles, Robert; Flowers, Christopher R; Collins, Robert; DiBella, Nicholas J; Papish, Steven W; Venugopal, Parameswaran; Horodner, Andrew; Tabatabai, Amir; Hajdenberg, Julio; Park, Jaehong; Neuwirth, Rachel; Mulligan, George; Suryanarayan, Kaveri; Esseltine, Dixie-Lee; de Vos, Sven

    2017-11-01

    Purpose To evaluate the impact of the addition of bortezomib to rituximab, cyclophosphamide, doxorubicin, vincristine, and prednisone (R-CHOP) on outcomes in previously untreated patients with non-germinal center B-cell-like (non-GCB) diffuse large B-cell lymphoma (DLBCL). Patients and Methods After real-time determination of non-GCB DLBCL using the Hans immunohistochemistry algorithm, 206 patients were randomly assigned (1:1; stratified by International Prognostic Index [IPI] score) to six 21-day cycles of standard R-CHOP alone or R-CHOP plus bortezomib 1.3 mg/m 2 intravenously on days 1 and 4 (VR-CHOP). The primary end point, progression-free survival (PFS), was evaluated in 183 patients with centrally confirmed non-GCB DLBCL who received one or more doses of study drug (91 R-CHOP, 92 VR-CHOP). Results After a median follow-up of 34 months, with 25% (R-CHOP) and 18% (VR-CHOP) of patients having had PFS events, the hazard ratio (HR) for PFS was 0.73 (90% CI, 0.43 to 1.24) with VR-CHOP ( P = .611). Two-year PFS rates were 77.6% with R-CHOP and 82.0% with VR-CHOP; they were 65.1% versus 72.4% in patients with high-intermediate/high IPI (HR, 0.67; 90% CI, 0.34 to 1.29), and 90.0% versus 88.9% (HR, 0.85; 90% CI, 0.35 to 2.10) in patients with low/low-intermediate IPI. Overall response rate with R-CHOP and VR-CHOP was 98% and 96%, respectively. The overall survival HR was 0.75 (90% CI, 0.38 to 1.45); 2-year survival rates were 88.4% and 93.0%, respectively. In the safety population (100 R-CHOP and 101 VR-CHOP patients), grade ≥ 3 adverse events included neutropenia (53% v 49%), thrombocytopenia (13% v 29%), anemia (7% v 15%), leukopenia (26% v 25%), and neuropathy (1% v 5%). Conclusion Outcomes for newly diagnosed, prospectively enrolled patients with non-GCB DLBCL were more favorable than expected with R-CHOP and were not significantly improved by adding bortezomib.

  5. Crystallographic analysis of tricolosan bound to enoyl reductase.

    NARCIS (Netherlands)

    Roujeinikova, A.; Levy, C.W.; Rowsell, S.; Sedelnikova, S.; Baker, P.J.; Minshull, C.A.; Mistry, A.; Colls, J.G.; Camble, R.; Stuitje, A.R.; Slabas, A.R.; Rafferty, J.B.; Pauptit, R.A.; Viner, A; Rice, D.W.

    1999-01-01

    Molecular genetic studies with strains of Escherichia coli resistant to triclosan, an ingredient of many anti-bacterial household goods, have suggested that this compound works by acting as an inhibitor of enoyl reductase (ENR) and thereby blocking lipid biosynthesis. We present structural analyses

  6. Management of choledocholithiasis after previous gastrectomy.

    Science.gov (United States)

    Anwer, S; Egan, R; Cross, N; Guru Naidu, S; Somasekar, K

    2017-09-01

    Common bile duct stones in patients with a previous gastrectomy can be a technical challenge because of the altered anatomy. This paper presents the successful management of two such patients using non-traditional techniques as conventional endoscopic retrograde cholangiopancreatography was not possible.

  7. Neutron scattering study on R2PdSi3 (R=Ho,Er,Tm) compounds

    International Nuclear Information System (INIS)

    Tang, Fei

    2010-01-01

    Previous studies on the family of inter-metallic rare-earth compounds R 2 PdSi 3 revealed multifaceted magnetic properties, for instance, spin-glass like behavior. Experimental observations include: Signs of a crystallographic superstructure, complicated magnetic structures both in zero field and in applied magnetic fields as well as a generic phase in applied fields for compounds in the series with the heavy rare-earths R=Gd, Tb, Dy, Ho, Er and Tm. This thesis expands the studies on the magnetic properties of R 2 PdSi 3 employing mainly neutron scattering on single crystals with the focus on the compounds with R=Ho, Er and Tm. A detailed analysis of the crystallographic superstructure using modulation wave approach and group theory is presented. The resulting structure implies the existence of two different rare-earth sites with reduced symmetry and an arrangement of the different sites according to sequences as determined by the superstructure. It is shown that the reduced symmetry of the rare-earth sites is explicitly observed in the energy spectra of inelastic neutron scattering. The results on the magnetic structures and excitations are shown and discussed in the framework of the superstructure model. Specifically the generic phase in applied fields is interpreted as a direct consequence of the crystallographic superstructure. It is rather unusual that a crystallographic superstructure is playing such a decisive, and through the field dependence also tunable role in determining the magnetic properties as observed in R 2 PdSi 3 . The mediating interactions between the crystallographic part and the magnetic part of the system are discussed. (orig.)

  8. Previously unknown organomagnesium compounds in astrochemical context

    OpenAIRE

    Ruf, Alexander

    2018-01-01

    We describe the detection of dihydroxymagnesium carboxylates (CHOMg) in astrochemical context. CHOMg was detected in meteorites via ultrahigh-resolving chemical analytics and represents a novel, previously unreported chemical class. Thus, chemical stability was probed via quantum chemical computations, in combination with experimental fragmentation techniques. Results propose the putative formation of green-chemical OH-Grignard-type molecules and triggered fundamental questions within chemica...

  9. Implant breast reconstruction after salvage mastectomy in previously irradiated patients.

    Science.gov (United States)

    Persichetti, Paolo; Cagli, Barbara; Simone, Pierfranco; Cogliandro, Annalisa; Fortunato, Lucio; Altomare, Vittorio; Trodella, Lucio

    2009-04-01

    The most common surgical approach in case of local tumor recurrence after quadrantectomy and radiotherapy is salvage mastectomy. Breast reconstruction is the subsequent phase of the treatment and the plastic surgeon has to operate on previously irradiated and manipulated tissues. The medical literature highlights that breast reconstruction with tissue expanders is not a pursuable option, considering previous radiotherapy a contraindication. The purpose of this retrospective study is to evaluate the influence of previous radiotherapy on 2-stage breast reconstruction (tissue expander/implant). Only patients with analogous timing of radiation therapy and the same demolitive and reconstructive procedures were recruited. The results of this study prove that, after salvage mastectomy in previously irradiated patients, implant reconstruction is still possible. Further comparative studies are, of course, advisable to draw any conclusion on the possibility to perform implant reconstruction in previously irradiated patients.

  10. Preliminary crystallographic analysis of avian infectious bronchitis virus main protease

    Energy Technology Data Exchange (ETDEWEB)

    Li, Jun; Shen, Wei [Laboratory of Structural Biology, Tsinghua University, Beijing 100084 (China); Liao, Ming, E-mail: mliao@scau.edu.cn [Laboratory of Avian Medicine, College of Veterinary Medicine, South China Agricultural University, Guangzhou 510642 (China); Bartlam, Mark, E-mail: mliao@scau.edu.cn [Laboratory of Structural Biology, Tsinghua University, Beijing 100084 (China); National Laboratory of Biomacromolecules, Institute of Biophysics, Chinese Academy of Sciences, Beijing 100101 (China)

    2007-01-01

    The avian infectious bronchitis virus main protease has been crystallized; crystals diffract to 2.7 Å resolution. Infectious bronchitis virus (IBV) is the prototype of the genus Coronavirus. It causes a highly contagious disease which affects the respiratory, reproductive, neurological and renal systems of chickens, resulting great economic losses in the poultry industry worldwide. The coronavirus (CoV) main protease (M{sup pro}), which plays a pivotal role in viral gene expression and replication through a highly complex cascade involving the proteolytic processing of replicase polyproteins, is an attractive target for antiviral drug design. In this study, IBV M{sup pro} was overexpressed in Escherichia coli. Crystals suitable for X-ray crystallography have been obtained using microseeding techniques and belong to space group P6{sub 1}22. X-ray diffraction data were collected in-house to 2.7 Å resolution from a single crystal. The unit-cell parameters were a = b = 119.1, c = 270.7 Å, α = β = 90, γ = 120°. Three molecules were predicted to be present in the asymmetric unit from a calculated self-rotation function.

  11. Antigorite crystallographic preferred orientations in serpentinites from Japan

    Science.gov (United States)

    Soda, Yusuke; Wenk, Hans-Rudolf

    2014-03-01

    Foliated antigorite serpentinites are contributing to seismic anisotropy in subduction zones. However, uncertainty remains regarding the development of antigorite crystal preferred orientations (CPO). This study analyzes the CPOs of antigorite and olivine in variably serpentinized samples of antigorite serpentinite from three localities in Southwest Japan, using U-stage, EBSD, and synchrotron X-rays. In all samples (010) poles show a maximum parallel to the lineation, and (001) poles concentrate normal to the foliation with a partial girdle about the lineation. (100) poles are less distinct and scatter widely. The three measurement methods give similar results, though orientation distributions from X-ray analysis which averages over larger sample volumes are more regular and weaker than U-stage and EBSD which focuses on local well-crystallized grains. In olivine-bearing serpentinite, the olivine CPO does not appear to control the antigorite CPO, though there are some topotactic relationships. The antigorite CPO formed contemporaneously with serpentinization and shear deformation. Based on our analyses, in a subduction zone mantle wedge, the (010) pole of antigorite is parallel to the direction of the subduction, and (001) lattice planes are parallel to the interface of the subducting oceanic plate. By averaging single crystal elastic properties over orientation distributions wave velocities have been calculated. Fast P velocities are parallel to the subduction direction and slow velocities are perpendicular to the subducting plate with an anisotropy of 10-15%.

  12. Mineralogical, crystallographic and redox features of the earliest stages of fluid alteration in CM chondrites

    Science.gov (United States)

    Pignatelli, Isabella; Marrocchi, Yves; Mugnaioli, Enrico; Bourdelle, Franck; Gounelle, Matthieu

    2017-07-01

    The CM chondrites represent the largest group of hydrated meteorites and span a wide range of conditions, from less altered (i.e., CM2) down to heavily altered (i.e., CM1). The Paris chondrite is considered the least altered CM and thus enables the earliest stages of aqueous alteration processes to be deciphered. Here, we report results from a nanoscale study of tochilinite/cronstedtite intergrowths (TCIs) in Paris-TCIs being the emblematic secondary mineral assemblages of CM chondrites, formed from the alteration of Fe-Ni metal beads (type-I TCIs) and anhydrous silicates (type-II TCIs). We combined high-resolution transmission electron microscopy, scanning transmission X-ray microscopy and electron diffraction tomography to characterize the crystal structure, crystal chemistry and redox state of TCIs. The data obtained are useful to reconstruct the alteration conditions of Paris and to compare them with those of other meteorites. Our results show that tochilinite in Paris is characterized by a high hydroxide layer content (n = 2.1-2.2) regardless of the silicate precursors. When examined alongside other CMs, it appears that the hydroxide layer and iron contents of tochilinites correlate with the degree of alteration experienced by the chondrites. The Fe3+/ΣFe ratios of TCIs are high: 8-15% in tochilinite, 33-60% in cronstedtite and 70-80% in hydroxides. These observations suggest that alteration of CM chondrites took place under oxidizing conditions that could have been induced by significant H2 release during serpentinization. Similar results were recently reported in CR chondrites (Le Guillou et al., 2015), suggesting that the process(es) controlling the redox state of the secondary mineral assemblages were quite similar in the CM and CR parent bodies despite the different alteration conditions. According to our mineralogical and crystallographic survey, the formation of TCIs in Paris occurred at temperatures lower than 100 °C, under neutral, slightly alkaline

  13. Repeat Targeted Prostate Biopsy under Guidance of Multiparametric MRI-Correlated Real-Time Contrast-Enhanced Ultrasound for Patients with Previous Negative Biopsy and Elevated Prostate-Specific Antigen: A Prospective Study

    OpenAIRE

    Jang, Dong Ryul; Jung, Dae Chul; Oh, Young Taik; Noh, Songmi; Han, Kyunghwa; Kim, Kiwook; Rha, Koon-Ho; Choi, Young Deuk; Hong, Sung Joon

    2015-01-01

    Objectives To prospectively determine whether multi-parametric MRI (mpMRI) - contrast-enhanced ultrasound (CEUS) correlated, imaging-guided target biopsy (TB) method could improve the detection of prostate cancer in re-biopsy setting of patients with prior negative biopsy. Methods From 2012 to 2014, a total of 42 Korean men with a negative result from previous systematic biopsy (SB) and elevated prostate-specific antigen underwent 3T mpMRI and real-time CEUS guided TB. Target lesions were det...

  14. Influence of the physico-chemical process as previous treatment to the electrocoagulation. Study with leachate of a landfill; Influencia del proceso fisicoquimico como tratamiento previo a la electrocoagulacion. Estudio con lixiviados de un relleno

    Energy Technology Data Exchange (ETDEWEB)

    Mercado Martinez, I. D.; Reyes Avila, D.

    2007-07-01

    This article has as purpose to show the influence of the method physico-chemical as previous process to the novel technique of electrocoagulation, presenting as a new alternative to depurate wastewaters. to obtain it, was done tests measuring the very parameters to leachates so much affluent as effluent from treatment plant of the Sanitary Landfill La Esmeralda, situated near to the Manizales city(Colombia), and so much before as later to apply this electrochemical technology, looking for this way to compare the obtained removals. (Author)

  15. Microscopic, crystallographic and adherence properties of plasma-sprayed calcium phosphate coatings on Ti-6Al-4V

    Science.gov (United States)

    Tufekci, Eser

    Recently, plasma-spayed titanium implants have become very popular in the dentistry because of their biocompatibility and ability of providing osseointegration with the surrounding bone. Although there are numerous published studies on these materials, information and standards are still lacking. This study investigated the miscrostructural, crystallographic and adherence properties of plasma-sprayed hydroxyapatite coatings on Ti-6Al-4V substrates. The microstructures of the coatings and the elemental interdiffusion near the coating/substrate interface were investigated using a scanning electron microscope (SEM) equipped with x-ray energy-dispersive spectroscopy (EDS). X-ray diffraction analyses performed on Ti-6Al-4V coupons prepared with different percent crystallinities have provided structural information such as degree of crystallinity, phases present, average crystallite size, as well as the residual stresses within the coating. For evaluation of the adherence of the coatings to the substrates, experimental rods were subjected to torsion. The fracture surfaces were analyzed using SEM/EDS to develop a new methodology to determine the percent adherence of the coatings. SEM studies indicated that the surface microstructures of commercial dental implants were consistent with the plasma-spraying. In cross-section, coatings exhibited minimal porosity and limited interdiffusion of titanium and calcium at the coating/substrate interface. X-ray diffraction analyses indicated that the highest crystallinity coatings consisted of almost entirely HA and an amorphous calcium phosphate phase. As the coating crystallinity decreased, increasing amounts of alpha- and beta-tricalcium phosphate and tetracalcium phosphate were detected. The mean percent crystallinity for the three sets of coatings ranged from 50-60%. The mean HA crystallite size for the three sets of coatings ranged from about 0.02-0.04 mum. Differences in mean interplanar spacings for three selected

  16. Crystallographic Analysis of a Japanese Sword by using Bragg Edge Transmission Spectroscopy

    Science.gov (United States)

    Shiota, Yoshinori; Hasemi, Hiroyuki; Kiyanagi, Yoshiaki

    Neutron imaging using a pulsed neutron source can give crystallographic information over wide area of a sample by analysing position dependent transmission spectra. With the use of a Bragg edge imaging method we non-destructively obtained crystallographic information of a Japanese sword, signed by Bishu Osafune Norimitsu, in order to know position dependent crystallographic characteristics and to check usefulness of the method for the Japanese sword investigation. Strong texture appeared on the back side. On the other hand in the middle area almost isotropic feature appeared and edge side showed feature between them. Rather isotropic area in the centre area gradually reduced from the grip side to the tip side. The crystallite size was smaller near the edge and became larger towards the back side. The smaller crystallite size will be due to quenching around the edge and this trend disappeared in the grip (nakago) area. The larger crystallite size will be due to strong hammering. Coarse grains were also observed directly as transmission images with the use of a high spatial resolution detector. The spatial distribution of the grains was not uniform but the reason have not been understood. Furthermore, a white area around a tip area was proved to be a void by looking at the Brag edge transmission spectra. This void may be formed during forging process of two kinds of steel. It is suggested that consideration on differences in the texture and the crystallite size depending on position will give information to clarify the manufacturing process, and Bragg edge analysis will be a profitable tool for research of Japanese sword.

  17. Relationship between strain stored by compressive deformation and crystallographic orientation in a pure aluminum

    International Nuclear Information System (INIS)

    Takayama, Y; Watanabe, H; Yoshimura, T

    2015-01-01

    In order to investigate relationship between stored strain and crystallographic orientation, 99.99% purity aluminum cubes were compressed with uniaxial or with plane strain state up to a nominal strain of 30%. The aluminum cubes were examined on the same surface before and after compression by SEM/EBSD technique. Stored strain was estimated by Kernel Average Misorientation (KAM) derived from the EBSD analysis, and Taylor factor (TF) was measured before the compressive deformation. The analysis revealed that KAM value or the stored strain decreases until a certain value of TF and then increases with increment of TF. (paper)

  18. Facet and in-plane crystallographic orientations of GaN nanowires grown on Si(111)

    International Nuclear Information System (INIS)

    Largeau, L; Harmand, J C; Dheeraj, D L; Tchernycheva, M; Cirlin, G E

    2008-01-01

    We have determined the in-plane orientation of GaN nanowires relative to the Si (111) substrate on which they were grown. We used x-ray diffraction pole figure measurements to evidence two types of crystallographic orientation, all the nanowires having {101-bar 0} lateral facets. The proportion of these two orientations was determined and shown to be influenced by the pre-deposition of Al(Ga)N intermediate layers. In the main orientation, the GaN basal directions are aligned with the directions. This orientation corresponds to an in-plane coincidence of GaN and Si lattices

  19. A radio-crystallographic apparatus for the examination of irradiated materials

    International Nuclear Information System (INIS)

    Bloch, J.

    1960-01-01

    Description of a radio-crystallographic apparatus designed for the examination of irradiated metals. - The double diffraction method was used: a monochromator is placed in the beam of X-rays diffracted by the sample, thus enabling lead shielding to be interposed between the sample and the counter. In this way a very large proportion of the radiation due to the activity of the sample is eliminated. By this method substances with activities of the order of several tens of curies may be examined, and the relative precision obtained in measurements of parameters with this apparatus is equal to 10 -4 in the case of good crystals. (author) [fr

  20. Monte-Carlo simulation of crystallographical pore growth in III-V-semiconductors

    International Nuclear Information System (INIS)

    Leisner, Malte; Carstensen, Juergen; Foell, Helmut

    2011-01-01

    The growth of crystallographical pores in III-V-semiconductors can be understood in the framework of a simple model, which is based on the assumption that the branching of pores is proportional to the current density at the pore tips. The stochastic nature of this model allows its implementation into a three-dimensional Monte-Carlo-simulation of pore growth. The simulation is able to reproduce the experimentally observed crysto pore structures in III-V-semiconductors in full quantitative detail. The different branching probabilities for different semiconductors, as well as doping levels, can be deduced from the specific passivation behavior of the semiconductor-electrolyte-interface at the pore tips.

  1. Neutron scattering study on R{sub 2}PdSi{sub 3} (R=Ho,Er,Tm) compounds

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Fei

    2010-12-14

    Previous studies on the family of inter-metallic rare-earth compounds R{sub 2}PdSi{sub 3} revealed multifaceted magnetic properties, for instance, spin-glass like behavior. Experimental observations include: Signs of a crystallographic superstructure, complicated magnetic structures both in zero field and in applied magnetic fields as well as a generic phase in applied fields for compounds in the series with the heavy rare-earths R=Gd, Tb, Dy, Ho, Er and Tm. This thesis expands the studies on the magnetic properties of R{sub 2}PdSi{sub 3} employing mainly neutron scattering on single crystals with the focus on the compounds with R=Ho, Er and Tm. A detailed analysis of the crystallographic superstructure using modulation wave approach and group theory is presented. The resulting structure implies the existence of two different rare-earth sites with reduced symmetry and an arrangement of the different sites according to sequences as determined by the superstructure. It is shown that the reduced symmetry of the rare-earth sites is explicitly observed in the energy spectra of inelastic neutron scattering. The results on the magnetic structures and excitations are shown and discussed in the framework of the superstructure model. Specifically the generic phase in applied fields is interpreted as a direct consequence of the crystallographic superstructure. It is rather unusual that a crystallographic superstructure is playing such a decisive, and through the field dependence also tunable role in determining the magnetic properties as observed in R{sub 2}PdSi{sub 3}. The mediating interactions between the crystallographic part and the magnetic part of the system are discussed. (orig.)

  2. Books average previous decade of economic misery.

    Science.gov (United States)

    Bentley, R Alexander; Acerbi, Alberto; Ormerod, Paul; Lampos, Vasileios

    2014-01-01

    For the 20(th) century since the Depression, we find a strong correlation between a 'literary misery index' derived from English language books and a moving average of the previous decade of the annual U.S. economic misery index, which is the sum of inflation and unemployment rates. We find a peak in the goodness of fit at 11 years for the moving average. The fit between the two misery indices holds when using different techniques to measure the literary misery index, and this fit is significantly better than other possible correlations with different emotion indices. To check the robustness of the results, we also analysed books written in German language and obtained very similar correlations with the German economic misery index. The results suggest that millions of books published every year average the authors' shared economic experiences over the past decade.

  3. No discrimination against previous mates in a sexually cannibalistic spider

    Science.gov (United States)

    Fromhage, Lutz; Schneider, Jutta M.

    2005-09-01

    In several animal species, females discriminate against previous mates in subsequent mating decisions, increasing the potential for multiple paternity. In spiders, female choice may take the form of selective sexual cannibalism, which has been shown to bias paternity in favor of particular males. If cannibalistic attacks function to restrict a male's paternity, females may have little interest to remate with males having survived such an attack. We therefore studied the possibility of female discrimination against previous mates in sexually cannibalistic Argiope bruennichi, where females almost always attack their mate at the onset of copulation. We compared mating latency and copulation duration of males having experienced a previous copulation either with the same or with a different female, but found no evidence for discrimination against previous mates. However, males copulated significantly shorter when inserting into a used, compared to a previously unused, genital pore of the female.

  4. Delivery outcomes at term after one previous cesarean section.

    Science.gov (United States)

    Yamani-Zamzami, Tarik Y

    2007-12-01

    To determine the maternal and perinatal outcomes at term in women with one previous cesarean delivery and with no history of vaginal birth. This is a case-control study conducted at King Abdul-Aziz University Hospital, Jeddah, Kingdom of Saudi Arabia, between January 1, 1999 and December 31, 2002. One hundred sixty-two women with one previous cesarean delivery and with no previous vaginal birth were compared with 324 control women. The cesarean section rate was higher in the study group 40 (24.7%) versus 23 (7.1%) in the control group and was statistically significant (phistory of vaginal delivery are considered less favorable, the vaginal birth after cesarean section success rate may be even lower if the indication for previous primary cesarean delivery was failure to progress, and may be associated with increased risk of uterine rupture. Further study is required to confirm our findings.

  5. Crystallographic characteristics of neutral salts, obtained in the systems ZrO2-H2SO4-Me2SO4(MeCl)-H2O (Me=Na, NH4)

    International Nuclear Information System (INIS)

    Kuznetsov, V.Ya.; Shchegoleva, R.I.; Sozinova, Yu.P.; Rogachev, D.L.

    1987-01-01

    The research of ZrO 2 -H 2 SO 4 (MeCl)-H 2 O systems (Me=Na,NH 4 ) at 25 and 75 deg C has resulted in the separation of hydrates of binary zirconium sulfates with sodium and ammonium. The results of studying the chemical composition and crystallographic characteristics of prepared salts are given. the composition of two compounds of this group and of isostructural hafnium compounds is specified

  6. Correlation between chemical, crystallographic and spectroscopic parameters in graphite thermometry applied to a contact aureole of La Soledad monzogranite (Venezuelan Andes

    Directory of Open Access Journals (Sweden)

    K. Reategui

    2017-11-01

    Full Text Available Graphite samples from a metamorphic contact aureole between phyllites of the Cerro Azul Association (Palaeozoic and La Soledad Monzogranite, in the Venezuelan Andes, were studied by chemical (% inorganic carbon and isotopic distribution, crystallographic (DRX and spectroscopic (Raman techniques in order to assess changes in the graphite in the vicinity of the contact, the correlation between the different parameters, and the determination of the higher temperature reached by the host rock during igneous intrusion. The δ13C reached less negative values near the monzogranite, caused by devolatilization; the graphite present just in contact with the pluton experienced retrograde recrystallization, which causes a shift towards more negative values. The calculated degree of graphitization intervals (GD = 53–80 corresponds to a well-structured mineral with ordered packaging. The peak metamorphic temperature at the contact was calculated from crystallographic (XRD and spectroscopic (Raman parameters with great agreement in both techniques, registering the 528 ± 16 and 526 ± 20 ºC respectively. The metapelitic rocks reached the Cordierite Zone (cordierite + biotite + muscovite in the contact aureole where the graphite is well ordered and in hexagonal microtexture. Factors such as fluid activity and the subsequent retrograde recrystallization have an effect on isotopic redistributions after the intrusive event, as well as on the crystallinity change rate with the temperature, avoiding a clear correlation between the isotopic variations of 13C in graphite and the temperature.

  7. Cloning, expression, purification, crystallization and preliminary X-ray crystallographic analysis of the mannose 6-phosphate isomerase from Salmonella typhimurium

    Energy Technology Data Exchange (ETDEWEB)

    Gowda, Giri; Sagurthi, Someswar Rao [Molecular Biophysics Unit, Indian Institute of Science, Bangalore 560 012 (India); Savithri, H. S. [Department of Biochemistry, Indian Institute of Science, Bangalore 560 012 (India); Murthy, M. R. N., E-mail: mrn@mbu.iisc.ernet.in [Molecular Biophysics Unit, Indian Institute of Science, Bangalore 560 012 (India)

    2008-02-01

    The cloning, expression, purification, crystallization and preliminary X-ray crystallographic studies of mannose 6-phosphate isomerase from S. typhimurium are reported. Mannose 6-phosphate isomerase (MPI; EC 5.3.1.8) catalyzes the reversible isomerization of d-mannose 6-phosphate (M6P) and d-fructose 6-phosphate (F6P). In the eukaryotes and prokaryotes investigated to date, the enzyme has been reported to play a crucial role in d-mannose metabolism and supply of the activated mannose donor guanosine diphosphate d-mannose (GDP-d-mannose). In the present study, MPI was cloned from Salmonella typhimurium, overexpressed in Escherichia coli and purified using Ni–NTA affinity column chromatography. Purified MPI crystallized in space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 36.03, b = 92.2, c = 111.01 Å. A data set extending to 1.66 Å resolution was collected with 98.8% completeness using an image-plate detector system mounted on a rotating-anode X-ray generator. The asymmetric unit of the crystal cell was compatible with the presence of a monomer of MPI. A preliminary structure solution of the enzyme has been obtained by molecular replacement using Candida albicans MPI as the phasing model and the program Phaser. Further refinement and model building are in progress.

  8. Study protocol of a phase II clinical trial (KSCC1501A) examining oxaliplatin + S-1 for treatment of HER2-negative advanced/recurrent gastric cancer previously untreated with chemotherapy.

    Science.gov (United States)

    Saeki, Hiroshi; Emi, Yasunori; Oki, Eiji; Tokunaga, Shoji; Kakeji, Yoshihiro; Akagi, Yoshito; Baba, Hideo; Baba, Eishi; Maehara, Yoshihiko

    2018-01-08

    Oxaliplatin + S-1 is a recognized treatment regimen in Japan, but there are no Japanese clinical data on an oxaliplatin dose of 130 mg/m 2 . The current research involves a single-arm, prospective, phase II clinical trial to examine the efficacy and safety of oxaliplatin + S-1 with an oxaliplatin dose of 130 mg/m 2 to treat HER2-negative advanced/recurrent gastric cancer previously untreated with chemotherapy in Japan. The primary endpoint of this trial will be the response rate, and the secondary endpoints will be the safety profile of oxaliplatin + S-1, progression-free survival, the response rate in subjects under the age of 75, overall survival, time to treatment failure, duration of treatment, time to failure of strategy, and dose intensity. The threshold response rate is 45% and the expected response rate is 60%. Assuming that a one-tailed score test will be performed with an α of 0.05, 68 patients are needed to ensure a statistical power of 80%. Planned enrollment is 70 subjects and the total duration of this trial is expected to be 3 years. Since replacing cisplatin with oxaliplatin should provide the same level of therapeutic efficacy while limiting adverse events and simplifying treatment, oxaliplatin + S-1 may be increasingly used to treat gastric cancer in Japan. Verifying the efficacy and safety of oxaliplatin + S-1 with an oxaliplatin dose of 130 mg is an important task that the current trial has set out to achieve. The protocol was registered at the website of the University Hospital Medical Information Network (UMIN), Japan (protocol ID UMIN000017550) on May 29, 2015. The details are available at the following web address: http://www.umin.ac.jp/ctr/ .

  9. Primary angioplasty vs. fibrinolysis in very old patients with acute myocardial infarction: TRIANA (TRatamiento del Infarto Agudo de miocardio eN Ancianos) randomized trial and pooled analysis with previous studies.

    Science.gov (United States)

    Bueno, Héctor; Betriu, Amadeo; Heras, Magda; Alonso, Joaquín J; Cequier, Angel; García, Eulogio J; López-Sendón, José L; Macaya, Carlos; Hernández-Antolín, Rosana

    2011-01-01

    To compare primary percutaneous coronary intervention (pPCI) and fibrinolysis in very old patients with ST-segment elevation myocardial infarction (STEMI), in whom head-to-head comparisons between both strategies are scarce. Patients ≥75 years old with STEMI <6 h were randomized to pPCI or fibrinolysis. The primary endpoint was a composite of all-cause mortality, re-infarction, or disabling stroke at 30 days. The trial was prematurely stopped due to slow recruitment after enrolling 266 patients (134 allocated to pPCI and 132 to fibrinolysis). Both groups were well balanced in baseline characteristics. Mean age was 81 years. The primary endpoint was reached in 25 patients in the pPCI group (18.9%) and 34 (25.4%) in the fibrinolysis arm [odds ratio (OR), 0.69; 95% confidence interval (CI) 0.38-1.23; P = 0.21]. Similarly, non-significant reductions were found in death (13.6 vs. 17.2%, P = 0.43), re-infarction (5.3 vs. 8.2%, P = 0.35), or disabling stroke (0.8 vs. 3.0%, P = 0.18). Recurrent ischaemia was less common in pPCI-treated patients (0.8 vs. 9.7%, P< 0.001). No differences were found in major bleeds. A pooled analysis with the two previous reperfusion trials performed in older patients showed an advantage of pPCI over fibrinolysis in reducing death, re-infarction, or stroke at 30 days (OR, 0.64; 95% CI 0.45-0.91). Primary PCI seems to be the best reperfusion therapy for STEMI even for the oldest patients. Early contemporary fibrinolytic therapy may be a safe alternative to pPCI in the elderly when this is not available.

  10. Enhancing nanoscale SEM image segmentation and reconstruction with crystallographic orientation data and machine learning

    International Nuclear Information System (INIS)

    Converse, Matthew I.; Fullwood, David T.

    2013-01-01

    Current methods of image segmentation and reconstructions from scanning electron micrographs can be inadequate for resolving nanoscale gaps in composite materials (1–20 nm). Such information is critical to both accurate material characterizations and models of piezoresistive response. The current work proposes the use of crystallographic orientation data and machine learning for enhancing this process. It is first shown how a machine learning algorithm can be used to predict the connectivity of nanoscale grains in a Nickel nanostrand/epoxy composite. This results in 71.9% accuracy for a 2D algorithm and 62.4% accuracy in 3D. Finally, it is demonstrated how these algorithms can be used to predict the location of gaps between distinct nanostrands — gaps which would otherwise not be detected with the sole use of a scanning electron microscope. - Highlights: • A method is proposed for enhancing the segmentation/reconstruction of SEM images. • 3D crystallographic orientation data from a nickel nanocomposite is collected. • A machine learning algorithm is used to detect trends in adjacent grains. • This algorithm is then applied to predict likely regions of nanoscale gaps. • These gaps would otherwise be unresolved with the sole use of an SEM

  11. Automatic rebuilding and optimization of crystallographic structures in the Protein Data Bank.

    Science.gov (United States)

    Joosten, Robbie P; Joosten, Krista; Cohen, Serge X; Vriend, Gert; Perrakis, Anastassis

    2011-12-15

    Macromolecular crystal structures in the Protein Data Bank (PDB) are a key source of structural insight into biological processes. These structures, some >30 years old, were constructed with methods of their era. With PDB_REDO, we aim to automatically optimize these structures to better fit their corresponding experimental data, passing the benefits of new methods in crystallography on to a wide base of non-crystallographer structure users. We developed new algorithms to allow automatic rebuilding and remodeling of main chain peptide bonds and side chains in crystallographic electron density maps, and incorporated these and further enhancements in the PDB_REDO procedure. Applying the updated PDB_REDO to the oldest, but also to some of the newest models in the PDB, corrects existing modeling errors and brings these models to a higher quality, as judged by standard validation methods. The PDB_REDO database and links to all software are available at http://www.cmbi.ru.nl/pdb_redo. r.joosten@nki.nl; a.perrakis@nki.nl Supplementary data are available at Bioinformatics online.

  12. Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations

    International Nuclear Information System (INIS)

    Bennett, Joseph W.; Rabe, Karin M.

    2012-01-01

    In this concept paper, the development of strategies for the integration of first-principles methods with crystallographic database mining for the discovery and design of novel ferroelectric materials is discussed, drawing on the results and experience derived from exploratory investigations on three different systems: (1) the double perovskite Sr(Sb 1/2 Mn 1/2 )O 3 as a candidate semiconducting ferroelectric; (2) polar derivatives of schafarzikite MSb 2 O 4 ; and (3) ferroelectric semiconductors with formula M 2 P 2 (S,Se) 6 . A variety of avenues for further research and investigation are suggested, including automated structure type classification, low-symmetry improper ferroelectrics, and high-throughput first-principles searches for additional representatives of structural families with desirable functional properties. - Graphical abstract: Integration of first-principles methods with crystallographic database mining, for the discovery and design of novel ferroelectric materials, could potentially lead to new classes of multifunctional materials. Highlights: ► Integration of first-principles methods and database mining. ► Minor structural families with desirable functional properties. ► Survey of polar entries in the Inorganic Crystal Structural Database.

  13. CRYSNET manual. Informal report. [Hardware and software of crystallographic computing network

    Energy Technology Data Exchange (ETDEWEB)

    None,

    1976-07-01

    This manual describes the hardware and software which together make up the crystallographic computing network (CRYSNET). The manual is intended as a users' guide and also provides general information for persons without any experience with the system. CRYSNET is a network of intelligent remote graphics terminals that are used to communicate with the CDC Cyber 70/76 computing system at the Brookhaven National Laboratory (BNL) Central Scientific Computing Facility. Terminals are in active use by four research groups in the field of crystallography. A protein data bank has been established at BNL to store in machine-readable form atomic coordinates and other crystallographic data for macromolecules. The bank currently includes data for more than 20 proteins. This structural information can be accessed at BNL directly by the CRYSNET graphics terminals. More than two years of experience has been accumulated with CRYSNET. During this period, it has been demonstrated that the terminals, which provide access to a large, fast third-generation computer, plus stand-alone interactive graphics capability, are useful for computations in crystallography, and in a variety of other applications as well. The terminal hardware, the actual operations of the terminals, and the operations of the BNL Central Facility are described in some detail, and documentation of the terminal and central-site software is given. (RWR)

  14. Raw data from orientation studies in crystalline rock areas of the southeastern United States. [Maps, tables of field data and analytical data for sections of North and South Carolina and Georgia, previously reported sites of uranium mineralization

    Energy Technology Data Exchange (ETDEWEB)

    Price, V.

    1976-03-01

    Raw data are presented on orientation studies conducted in crystalline rock areas of the Southeast which were chosen because of published references to uranium mineralization. Preliminary data for four orientation study areas are included. These areas are Lamar County, Georgia; Oconee County, South Carolina; Brush Creek, North Carolina; and North Harper, North Carolina. Sample locality maps, tables of field data, and tables of analytical data are included for each study area. (JGB)

  15. Expression, purification and preliminary crystallographic analysis of the T6SS effector protein Tse3 from Pseudomonas aeruginosa

    International Nuclear Information System (INIS)

    Lu, Defen; Shang, Guijun; Yu, Qian; Zhang, Heqiao; Zhao, Yanyu; Cang, Huaixing; Gu, Lichuan; Xu, Sujuan; Huang, Yan

    2013-01-01

    Tse3, one of the effectors of the type VI secretion system in Pseudomonas aeruginosa, has been crystallized and diffracted to 1.5 Å resolution. Pseudomonas aeruginosa uses the type VI secretion system (T6SS) to inject effector proteins into rival cells in niche competition. Tse3, one of the effectors of T6SS, is delivered into the periplasm of recipient cells. Tse3 functions as a muramidase that degrades the β-1,4-linkage between N-acetylmuramic acid (MurNAc) and N-acetylglucosamine (GlcNAc) in peptidoglycan, thus leading to lysis of the recipient cells and providing a competitive advantage to the donor cells. Here, the preliminary crystallographic study of Tse3 is reported. A crystal of Tse3 diffracted to 1.5 Å resolution. It belonged to space group C121, with unit-cell parameters a = 166.99, b = 70.13, c = 41.94 Å, α = 90.00, β = 90.52, γ = 90.00° and one molecule per asymmetric unit

  16. Crystallographic structure and energetics of the Rh(1 0 0)-(3 × 1)-2O phase.

    Science.gov (United States)

    Kißlinger, T; Ferstl, P; Schneider, M A; Hammer, L

    2017-09-13

    In this study we investigate the crystallographic structure of the Rh(1 0 0)-([Formula: see text])-2O phase by quantitative low energy electron diffraction (LEED) and scanning tunnelling microscopy as well as the energetics of the system applying density functional theory calculations (DFT). The ([Formula: see text]) structure forms upon exposing the clean Rh(1 0 0) surface to 1200 L of oxygen at 520 K. A full-dynamical LEED intensity analysis (Pendry R-factor [Formula: see text]) reveals an oxygen-induced shifted row-reconstruction of the rhodium top layer where every third Rh-row is displaced by half a surface lattice parameter along the [0 1 1]-direction. There are two oxygen atoms within the unit cell which assume threefold coordinated sites on both sides of the shifted Rh-row with one bond to the shifted and two bonds to the unshifted rows. DFT calculations yield a total energy gain of 0.27 eV per oxygen atom compared to adsorption on the unreconstructed surface. This by far overcompensates the energetic penalty of 0.10 eV per oxygen atom for shifting the Rh-row and thus drives the substrate reconstruction. A coadsorption of oxygen at remaining regular sites of the substrate is not observed in experiment and is found to be energetically unfavorable.

  17. Effect of Local Crystallographic Texture on the Fissure Formation During Charpy Impact Testing of Low-Carbon Steel

    Science.gov (United States)

    Ghosh, Abhijit; Patra, Sudipta; Chatterjee, Arya; Chakrabarti, Debalay

    2016-06-01

    The severity of the formation of fissures (also known as splitting or delamination) on the fracture surface of Charpy impact-tested samples of a low-carbon steel has been found to increase with the decrease in finish rolling temperature [1093 K to 923 K (820 °C to 650 °C)]. Combined scanning electron microscopy and electron back-scattered diffraction study revealed that crystallographic texture was the prime factor responsible for the fissure formation. Through-thickness texture band composed of cube [Normal Direction (ND)║] and gamma [ND║] orientations developed during the inter-critical rolling treatment. Strain incompatibility between these two texture bands causes fissure cracking on the main fracture plane. A new approach based on the angle between {001} planes of neighboring crystals has been employed in order to estimate the `effective grain size,' which is used to determine the cleavage fracture stress on different planes of a sample. The severity of fissure formation was found to be directly related to the difference in cleavage fracture stress between the `main fracture plane' and `fissure plane.' Clustering of ferrite grains having cube texture promoted the fissure crack propagation along the transverse `fissure plane,' by increasing the `effective grain size' and decreasing the cleavage fracture stress on that plane.

  18. Comparison of quartz crystallographic preferred orientations identified with optical fabric analysis, electron backscatter and neutron diffraction techniques.

    Science.gov (United States)

    Hunter, N J R; Wilson, C J L; Luzin, V

    2017-02-01

    Three techniques are used to measure crystallographic preferred orientations (CPO) in a naturally deformed quartz mylonite: transmitted light cross-polarized microscopy using an automated fabric analyser, electron backscatter diffraction (EBSD) and neutron diffraction. Pole figure densities attributable to crystal-plastic deformation are variably recognizable across the techniques, particularly between fabric analyser and diffraction instruments. Although fabric analyser techniques offer rapid acquisition with minimal sample preparation, difficulties may exist when gathering orientation data parallel with the incident beam. Overall, we have found that EBSD and fabric analyser techniques are best suited for studying CPO distributions at the grain scale, where individual orientations can be linked to their source grain or nearest neighbours. Neutron diffraction serves as the best qualitative and quantitative means of estimating the bulk CPO, due to its three-dimensional data acquisition, greater sample area coverage, and larger sample size. However, a number of sampling methods can be applied to FA and EBSD data to make similar approximations. © 2016 The Authors Journal of Microscopy © 2016 Royal Microscopical Society.

  19. Expression, purification, crystallization and preliminary crystallographic analysis of SpaA, a major pilin from Corynebacterium diphtheriae

    International Nuclear Information System (INIS)

    Kang, Hae Joo; Paterson, Neil G.; Baker, Edward N.

    2009-01-01

    SpaA, one of the major pilins of C. diphtheriae, has been expressed, purified and crystallized and X-ray diffraction data have been collected to 1.6 Å resolution. Bacterial pili are cell-surface organelles that are critically involved in adhesion to host cells, leading to the colonization of host tissues and the establishment of infections. Whereas the pili of Gram-negative bacteria have been extensively studied, those of Gram-positive bacteria came to light only recently after the discovery and characterization of Corynebacterium diphtheriae pili. These newly discovered pili are formed by the covalent polymerization of pilin subunits catalyzed by sortase enzymes, making them fundamentally different from the noncovalent pilin assemblies of Gram-negative bacteria. Here, the expression, crystallization and preliminary crystallographic analysis of SpaA, which forms the shaft of one of the three types of pili expressed by C. diphtheriae, are reported. SpaA 53–486 crystals diffracted to 1.6 Å resolution and belonged to space group P2 1 2 1 2 1 , with unit-cell parameters a = 34.9, b = 64.1, c = 198.7 Å, α = β = γ = 90°

  20. Crystallographic structure and substrate-binding interactions of the molybdate-binding protein of the phytopathogen Xanthomonas axonopodis pv. citri.

    Science.gov (United States)

    Balan, Andrea; Santacruz-Pérez, Carolina; Moutran, Alexandre; Ferreira, Luís Carlos Souza; Neshich, Goran; Gonçalves Barbosa, João Alexandre Ribeiro

    2008-02-01

    In Xanthomonas axonopodis pv. citri (Xac or X. citri), the modA gene codes for a periplasmic protein (ModA) that is capable of binding molybdate and tungstate as part of the ABC-type transporter required for the uptake of micronutrients. In this study, we report the crystallographic structure of the Xac ModA protein with bound molybdate. The Xac ModA structure is similar to orthologs with known three-dimensional structures and consists of two nearly symmetrical domains separated by a hinge region where the oxyanion-binding site lies. Phylogenetic analysis of different ModA orthologs based on sequence alignments revealed three groups of molybdate-binding proteins: bacterial phytopathogens, enterobacteria and soil bacteria. Even though the ModA orthologs are segregated into different groups, the ligand-binding hydrogen bonds are mostly conserved, except for Archaeglobus fulgidus ModA. A detailed discussion of hydrophobic interactions in the active site is presented and two new residues, Ala38 and Ser151, are shown to be part of the ligand-binding pocket.

  1. Executive Function in Previously Institutionalized Children.

    Science.gov (United States)

    Merz, Emily C; Harlé, Katia M; Noble, Kimberly G; McCall, Robert B

    2016-06-01

    In studies of children adopted from institutions, being raised in an institution has been associated consistently with an increased risk of persistent cognitive, academic, and social-emotional problems. These findings raise questions about the neurocognitive mechanisms that contribute to these negative outcomes. Theory and models based on studies of animals indicate that development of the prefrontal cortex (PFC) and executive function (EF) may be particularly susceptible to environmental influences during early childhood. In this article, we review recent studies of postinstitutionalized children that examined EF components such as inhibitory control, working memory, shifting, and planning. We then describe emerging research on the structure and function of the PFC. Converging evidence suggests both EF difficulties and alterations in development of the PFC following early institutionalization. We conclude by discussing possible explanations for these findings and implications for prevention and intervention, and by offering suggestions for ongoing research.

  2. [Influence of previous abdominopelvic surgery on gynecological laparoscopic operation].

    Science.gov (United States)

    Jin, Haoran; Shi, Wei; Zhou, Yingfang; Wu, Beisheng; Peng, Chao

    2014-09-01

    To investigate the influence of previous abdominopelvic surgery on gynecological laparoscopic operation. A retrospective analysis of 3 283 cases of gynecological diseases by laparoscopic operation patients in Peking University First Hospital from 2007 January to 2012 December, among them, 719 (21.90%) patients with previous abdominopelvic surgery history (study Group), 2 564 (78.10%)patients have no history of abdominopelvic surgery (control group). Study group 719 patients, previous operation times: one time in 525 cases, 194 cases were multiple; previous operation: 185 cases of gynecological surgery, 305 cases of obstetric surgery, 108 cases of general surgery, and 121 complex surgery (include at least two kinds of surgery); previous operative approach: 650 cases laparotomy and 69 cases laparoscopy. Compared two groups of patients with abdominopelvic adhesion and the gynecologic laparoscopic operation situation, analyzed the influence of previous abdominopelvic surgery on abdominopelvic adhesion on and gynecological laparoscopic operation. The incidence of abdominopelvic adhesion in the patients with previous abdominopelvic surgery was 51.2% (368/719), which was significantly higher than that of 8.2% (211/2 564)in patients without previous abdominopelvic surgery (P surgery (23.1%, 166/719) was significantly higher than that in the control group (3.3% , 85/2 564;P laparotomy was 0.6% (4/719) significantly more than the control groups (0.1%, 2/2 564; P = 0.023). Compared with other groups, patients with gynecological or complex surgery or multiple operation history presented more severe abdominopelvic adhesion both in the score and degree (P laparotomy showed no statistical difference between the two groups (P > 0.05). The laparoscopic operation could be carried out successfully and safely in patients with a history of various abdominopelvic operations, but the conversion rate increases, for patients with a history of multiple operation because of pelvic adhesion

  3. INTRODUCTION Previous reports have documented a high ...

    African Journals Online (AJOL)

    Conclusion: The positive effect of education on oral hygiene practices is highlighted in this study. However there is still need for proper health enlightenment in this population with regards to use of the available oral health care facilities. Keywords: Oral hygiene, Pregnancy, Nigeria. Annals of Ibadan Postgraduate Medicine.

  4. Previous utilization of service does not improve timely booking in ...

    African Journals Online (AJOL)

    Previous utilization of service does not improve timely booking in antenatal care: Cross sectional study on timing of antenatal care booking at public health facilities in ... Methods: A cross sectional study was conducted to collect data from 630 pregnant women who were attending antenatal care service at 10 governmental ...

  5. Docking and Molecular Dynamics Calculations of Some Previously Studied and newly Designed Ligands to Catalytic Core Domain of HIV-1 Integrase and an Investigation to Effects of Conformational Changes of Protein on Docking Results

    Directory of Open Access Journals (Sweden)

    Selami Ercan

    2016-10-01

    Full Text Available Nowadays, AIDS still remains as a worldwide pandemic and continues to cause many death which arise from HIV-1 virus. For nearly 35 years, drugs that target various steps of virus life cycle have been developed. HIV-1 integrase is the one of these steps which is essential for virus life cycle. Computer aided drug design is being used in many drug design studies as also used in development of the first HIV-1 integrase inhibitor Raltegravir. In this study 3 ligands which are used as HIV-1 integrase inhibitors and 4 newly designed ligands were docked to catalytic core domain of HIV-1 integrase. Each of ligands docked to three different conformations of protein. Prepared complexes (21 item were carried out by 50 ns MD simulations and results were analyzed. Finally, the binding free energies of ligands were calculated. Hereunder, it was determined that designed ligands L01 and L03 gave favorable results. The questions about the ligands which have low docking scores in a conformation of protein could give better scores in another conformation of protein and if the MD simulations carry the different oriented and different localized ligands in same position at the end of simulation were answered.

  6. Janus kinase-2 inhibitor fedratinib in patients with myelofibrosis previously treated with ruxolitinib (JAKARTA-2): a single-arm, open-label, non-randomised, phase 2, multicentre study.

    Science.gov (United States)

    Harrison, Claire N; Schaap, Nicolaas; Vannucchi, Alessandro M; Kiladjian, Jean-Jacques; Tiu, Ramon V; Zachee, Pierre; Jourdan, Eric; Winton, Elliott; Silver, Richard T; Schouten, Harry C; Passamonti, Francesco; Zweegman, Sonja; Talpaz, Moshe; Lager, Joanne; Shun, Zhenming; Mesa, Ruben A

    2017-07-01

    Myelofibrosis is a chronic myeloproliferative neoplasm characterised by splenomegaly, cytopenias, bone marrow fibrosis, and debilitating symptoms including fatigue, weight loss, and bone pain. Mutations in Janus kinase-2 (JAK2) occur in approximately 50% of patients. The only approved JAK2 inhibitor for myelofibrosis is the dual JAK1 and JAK2 inhibitor, ruxolitinib. 58-71% of patients treated with ruxolitinib in clinical trials so far have not achieved the primary endpoint of 35% or more reduction in spleen volume from baseline assessed by MRI or CT. Furthermore, more than 50% of patients discontinue ruxolitinib treatment after 3-5 years. On the basis of this unmet need, we investigated the efficacy and safety of fedratinib, a JAK2-selective inhibitor, in patients with ruxolitinib-resistant or ruxolitinib-intolerant myelofibrosis. This single-arm, open-label, non-randomised, phase 2, multicentre study, done at 31 sites in nine countries, enrolled adult patients with a current diagnosis of intermediate or high-risk primary myelofibrosis, post-polycythaemia vera myelofibrosis, or post-essential thrombocythaemia myelofibrosis, found to be ruxolitinib resistant or intolerant after at least 14 days of treatment. Other main inclusion criteria were palpable splenomegaly (≥5 cm below the left costal margin), Eastern Cooperative Oncology Group performance status of 2 or less, and life expectancy of 6 months or less. Patients received oral fedratinib at a starting dose of 400 mg once per day, for six consecutive 28-day cycles. The primary endpoint was spleen response (defined as the proportion of patients with a ≥35% reduction in spleen volume as determined by blinded CT and MRI at a central imaging laboratory). We did the primary analysis in the per-protocol population only (patients treated with fedratinib, for whom a baseline and at least one post-baseline spleen volume measurement was available) and the safety analysis in all patients receiving at least one dose of

  7. A phase II study of nanoparticle albumin-bound paclitaxel plus carboplatin as the first-line therapy in elderly patients with previously untreated advanced non-small cell lung cancer.

    Science.gov (United States)

    Okuma, Yusuke; Hosomi, Yukio; Takahashi, Satoshi; Nakahara, Yoshiro; Watanabe, Kageaki; Nagamata, Makoto; Takagi, Yusuke; Mikura, Shinichiro

    2016-08-01

    The objective of this clinical trial was to explore the efficacy and tolerability of first-line chemotherapy with nanoparticle albumin-bound paclitaxel (nab-paclitaxel), a novel agent that uses a drug delivery system, plus carboplatin, in elderly Japanese patients with advanced non-small cell lung cancer (NSCLC). In this phase II, single-arm, open-label, single-institutional study, we aimed to enroll 37 elderly patients, aged more than 70 years, with advanced NSCLC of performance status 0 or 1. The patients received each cycle of first-line therapy consisting of 100 mg/m(2) nab-paclitaxel intravenously administered on days 1, 8, and 15 of each 21-day cycle, plus carboplatin area under curve 6 on day 1 of each 21-day cycle, for up to six cycles. The primary end point was determining the objective response rate, and secondary endpoints were progression-free survival, overall survival, and safety. The study was interrupted early because of two treatment-related deaths and 1 life-threatening severe adverse event; therefore, only 10 patients (median age, 77 years; range 71-82 years) were enrolled. The primary end point of the objective response was 50 % for the 10 patients analyzed. Progression-free survival was 4.48 months [95 % confidence interval (CI) 0.36-6.44], and overall survival was 7.89 months (95 % CI 0.36-26.88). Common treatment-related adverse events higher than grade 2 included decreased neutrophil counts, anemia, decreased albumin, anorexia, and peripheral neuropathy. Regarding severe adverse events, two patients had febrile neutropenia and lung infection. Two patients died, and one patient had febrile neutropenia with intubation during the first cycle. The Data and Safety Monitoring Committee therefore recommended interruption of patient enrollment. Nab-paclitaxel plus carboplatin, without dose reduction, is indicated to be toxic and intolerable as first-line chemotherapy in elderly Japanese patients with advanced NSCLC. Care must be taken when

  8. Local recurrence risk after previous salvage mastectomy.

    Science.gov (United States)

    Tanabe, M; Iwase, T; Okumura, Y; Yoshida, A; Masuda, N; Nakatsukasa, K; Shien, T; Tanaka, S; Komoike, Y; Taguchi, T; Arima, N; Nishimura, R; Inaji, H; Ishitobi, M

    2016-07-01

    Breast-conserving surgery is a standard treatment for early breast cancer. For ipsilateral breast tumor recurrence (IBTR) after breast-conserving surgery, salvage mastectomy is the current standard surgical procedure. However, it is not rare for patients with IBTR who have received salvage mastectomy to develop local recurrence. In this study, we examined the risk factors of local recurrence after salvage mastectomy for IBTR. A total of 118 consecutive patients who had histologically confirmed IBTR without distant metastases and underwent salvage mastectomy without irradiation for IBTR between 1989 and 2008 were included from eight institutions in Japan. The risk factors of local recurrence were assessed. The median follow-up period from salvage mastectomy for IBTR was 4.6 years. Patients with pN2 or higher on diagnosis of the primary tumor showed significantly poorer local recurrence-free survival than those with pN0 or pN1 at primary tumor (p mastectomy for IBTR. Further research and validation studies are needed. (UMIN-CTR number UMIN000008136). Copyright © 2016 Elsevier Ltd. All rights reserved.

  9. Twelve-week efficacy and safety study of mometasone furoate/formoterol 200/10 microg and 400/10 microg combination treatments in patients with persistent asthma previously receiving high-dose inhaled corticosteroids

    DEFF Research Database (Denmark)

    Weinstein, Steven F; Corren, Jonathan; Murphy, Kevin

    2010-01-01

    improvement in lung function throughout 12 weeks. Both MF/F doses were superior to MF in improving asthma control and reducing nocturnal awakenings due to asthma requiring short-acting beta(2)-agonist use. All treatments were well tolerated. Asthma patients who were poorly controlled on high-dose ICS...... with asthma uncontrolled on high-dose inhaled corticosteroids (ICS). In a 12-week, randomized, multicenter, double-blind, parallel-group study, patients (>or=12 years of age) were randomized to MF/F 200/10 microg, MF/F 400/10 microg, or MF 400 microg, b.i.d. after a 2- to 3-week open-label run in with MF 400...... recorded. Seven hundred twenty-eight patients were randomized. Significant improvement from baseline to week 12 occurred for mean change in FEV(1) AUC(0-12h) with MF/F 400/10 microg (4.19 L x hour) versus MF 400 microg (2.04 L x hour; p

  10. A multicenter, open-label, randomized phase II controlled study of rh-endostatin (Endostar) in combination with chemotherapy in previously untreated extensive-stage small-cell lung cancer.

    Science.gov (United States)

    Lu, Shun; Li, Lu; Luo, Yi; Zhang, Li; Wu, Gang; Chen, Zhiwei; Huang, Cheng; Guo, Shuliang; Zhang, Yiping; Song, Xiangqun; Yu, Yongfeng; Zhou, Caicun; Li, Wei; Liao, Meilin; Li, Baolan; Xu, Liyan; Chen, Ping; Hu, Chunhong; Hu, Chengping

    2015-01-01

    Based on promising efficacy in a single-arm study, a randomized phase II trial was designed to compare the efficacy and safety of adding rh-endostatin (Endostar) to first-line standard etoposide and carboplatin (EC) chemotherapy for treatment of extensive-stage small-cell lung cancer. One hundred forty Chinese patients with pathologically confirmed, extensive-stage small-cell lung cancer were randomly assigned to EC alone or rh-endostatin + EC for 4-6 cycles, followed by single-agent rh-endostatin until progression or unacceptable toxicity. The primary endpoint was progression-free survival (PFS). The secondary endpoints included overall survival, Objective response rate (ORR), and quality of life. Median PFS was 6.4 months with rh-endostatin + EC (n = 69) and 5.9 months with EC (n = 69) (hazard ratio 0.8 [95% confidence interval 0.6-1.1]). PFS was significantly higher with rh-endostatin + EC than with EC (hazard ratio 0.4 [0.2-0.9; p = 0.020]) in female. Median overall survival was similar in both groups (12.1 versus 12.4 months, respectively [p = 0.82]). ORR was higher in the rh-endostatin + EC group (75.4%) than in the EC group (66.7%) (p = 0.348). The efficacy of rh-endostatin + EC relative to that of EC was reflected by greater improvements in patient-assessed quality of life scores after 4 and 6 weeks of treatment. There was no difference between each regimen in the incidence of nonhematological or Grade III-IV hematological toxicities. Addition of rh-endostatin to EC for the treatment of extensive-stage small-cell lung cancer had an acceptable toxicity profile, but did not improve overall survival, PFS, and ORR.

  11. Change in crystallographic orientation distribution during superplastic deformation in an Al-Zn-Mg-Cu alloy

    Energy Technology Data Exchange (ETDEWEB)

    Takayama, Yoshimasa [Department of Mechanical Systems Engineering, Utsunomiya University, Utsunomiya, Tochigi 321-8585 (Japan)]. E-mail: takayama@mech.utsunomiya-u.ac.jp; Furushiro, Norio [Department of Materials Science and Engineering, Osaka University, Suita 565-0871 (Japan); Kimijima, Eizo [Department of Mechanical Systems Engineering, Utsunomiya University, Utsunomiya, Tochigi 321-8585 (Japan); Kato, Hajime [Department of Mechanical Systems Engineering, Utsunomiya University, Utsunomiya, Tochigi 321-8585 (Japan)

    2005-11-25

    The change in crystallographic orientation distribution during superplastic deformation in an Al-Zn-Mg-Cu alloy has been investigated in order to reveal the deformation mechanism. The well-known strain rate dependence of the deformation behavior was examined by SEM/EBSP (scanning electron microscopy/electron back scatter diffraction pattern) analysis. Fraction of low angle grain boundaries increased after deformation at the high strain rate, presumably due to dislocation activity, while fraction of random boundaries was high in the specimen deformed at the low strain rate. Progressive randomization of the initial texture was also found during deformation at the low strain rate. Further, the intragranular misorientation, grain boundary misorientation and local orientation are analyzed in detail to discuss the accommodation process.

  12. Recombinant ACHT1 from Arabidopsis thaliana: crystallization and X-ray crystallographic analysis.

    Science.gov (United States)

    Pan, Weimin; Wang, Junchao; Yang, Ye; Liu, Lin; Zhang, Min

    2017-07-01

    Thioredoxins (Trxs) play important roles in chloroplasts by linking photosynthetic light reactions to a series of plastid functions. They execute their function by regulating the oxidation and reduction of disulfide bonds. ACHT1 (atypical cysteine/histidine-rich Trx1) is a thylakoid-associated thioredoxin-type protein found in the Arabidopsis thaliana chloroplast. Recombinant ACHT1 protein was overexpressed in Escherichia coli, purified and crystallized by the vapour-diffusion method. The crystal diffracted to 1.7 Å resolution and a complete X-ray data set was collected. Preliminary crystallographic analysis suggested that the crystals belonged to space group C222 1 , with unit-cell parameters a = 102.7, b = 100.6, c = 92.8 Å.

  13. Crystallographic anomalous diffraction data for the experimental phasing of two myelin proteins, gliomedin and periaxin

    Directory of Open Access Journals (Sweden)

    Huijong Han

    2017-04-01

    Full Text Available We present datasets that can be used for the experimental phasing of crystal structures of two myelin proteins. The structures were recently described in the articles “Periaxin and AHNAK nucleoprotein 2 form intertwined homodimers through domain swapping” (H. Han, P. Kursula, 2014 [1] and “The olfactomedin domain from gliomedin is a β-propeller with unique structural properties” (H. Han, P. Kursula, 2015 [2]. Crystals of periaxin were derivatized with tungsten and xenon prior to data collection, and diffraction data for these crystals are reported at 3 and 1 wavelengths, respectively. Crystallographic data for two different pressurizing times for xenon are provided. Gliomedin was derivatized with platinum, and data for single-wavelength anomalous dispersion are included. The data can be used to repeat the phasing experiments, to analyze heavy atom binding sites in proteins, as well as to optimize future derivatization experiments of protein crystals with these and other heavy-atom compounds.

  14. Influence of chemical composition in crystallographic texture Fe-Cr-Mo alloys

    International Nuclear Information System (INIS)

    Moura, L.B.; Guimaraes, R.F.

    2010-01-01

    The use of steels with higher contents of Mo in the oil industry has been an alternative to reduce the effect of naphthenic corrosion in refining units. The addition of Mo in Fe-Cr alloys in the same manner that increases resistance to corrosion naphthenic causes some difficulties such as difficulty of forming, welding and embrittlement. In this work, experimental ingots of Fe-Cr-Mo alloys (Cr - 9, 15 and 17%, Mo - 5, 7 and 9%) were melted in vacuum induction furnace and hot and cold rolled in a laboratory rolling mill. The influence of chemical composition on crystallographic texture of samples subjected to the same thermo-mechanical treatment was analyzed by x-ray diffraction. The results indicate that fiber (111) becomes more intense with increasing Mo and/or Cr contents. (author)

  15. A new systematic framework for crystallographic analysis of atom probe data.

    Science.gov (United States)

    Araullo-Peters, Vicente J; Breen, Andrew; Ceguerra, Anna V; Gault, Baptiste; Ringer, Simon P; Cairney, Julie M

    2015-07-01

    In this article, after a brief introduction to the principles behind atom probe crystallography, we introduce methods for unambiguously determining the presence of crystal planes within atom probe datasets, as well as their characteristics: location; orientation and interplanar spacing. These methods, which we refer to as plane orientation extraction (POE) and local crystallography mapping (LCM) make use of real-space data and allow for systematic analyses. We present here application of POE and LCM to datasets of pure Al, industrial aluminium alloys and doped-silicon. Data was collected both in DC voltage mode and laser-assisted mode (in the latter of which extracting crystallographic information is known to be more difficult due to distortions). The nature of the atomic planes in both datasets was extracted and analysed. Copyright © 2015 Elsevier B.V. All rights reserved.

  16. Investigation of rail wheel steel crystallographic texture changes due to modification and thermomechanical treatment

    Science.gov (United States)

    Lychagina, T.; Nikolayev, D.; Sanin, A.; Tatarko, J.; Ullemeyer, K.

    2015-04-01

    In this work crystallographic texture for a set of rail wheel steel samples with different regimes of thermo-mechanical treatment and with and without modification by system Al-Mg-Si- Fe-C-Ca-Ti-Ce was measured by neutron diffraction. The texture measurements were carried out by using time-of-flight technique at SKAT diffractometer situated at IBR-2 reactor (Dubna, JINR, Russia). The three complete pole figures (110), (200), (211) of α-Fe phase in 5°×5°grid were extracted from a set of 1368 spectra measured for each sample. The samples were cut from rail wheel rim and from transitional zone (between rail wheel hub and wheel disk). It was concluded that the steel modification and some changes in the heat treatment modes of the rail wheels from the experimental (modified) and the conventional (non-modified) steel lead to reorientation of texture component.

  17. Dianthraceno[a,e]pentalenes: Synthesis, crystallographic structures and applications in organic field-effect transistors

    KAUST Repository

    Dai, Gaole

    2015-01-01

    Two soluble and stable dianthraceno[a,e]pentalenes with two (DAP1) and six (DAP2) phenyl substituents were synthesized. Both compounds possess a small energy band gap and show amphoteric redox behaviour due to intramolecular donor-accepter interactions. X-ray crystallographic analysis revealed that DAP2 has a closely packed structure with multi-dimensional [C-H⋯π] interactions although there are no π-π interactions between the dianthraceno[a,e]pentalene cores. As a result, solution-processed field effect transistors based on DAP2 exhibited an average hole mobility of 0.65 cm2 V-1 s-1. Under similar conditions, DAP1 showed an average field effect hole mobility of 0.001 cm2 V-1 s-1. This journal is

  18. Endoscopic Third Ventriculostomy in Previously Shunted Children

    Directory of Open Access Journals (Sweden)

    Eva Brichtova

    2013-01-01

    Full Text Available Endoscopic third ventriculostomy (ETV is a routine and safe procedure for therapy of obstructive hydrocephalus. The aim of our study is to evaluate ETV success rate in therapy of obstructive hydrocephalus in pediatric patients formerly treated by ventriculoperitoneal (V-P shunt implantation. From 2001 till 2011, ETV was performed in 42 patients with former V-P drainage implantation. In all patients, the obstruction in aqueduct or outflow parts of the fourth ventricle was proved by MRI. During the surgery, V-P shunt was clipped and ETV was performed. In case of favourable clinical state and MRI functional stoma, the V-P shunt has been removed 3 months after ETV. These patients with V-P shunt possible removing were evaluated as successful. In our group of 42 patients we were successful in 29 patients (69%. There were two serious complications (4.7%—one patient died 2.5 years and one patient died 1 year after surgery in consequence of delayed ETV failure. ETV is the method of choice in obstructive hydrocephalus even in patients with former V-P shunt implantation. In case of acute or scheduled V-P shunt surgical revision, MRI is feasible, and if ventricular system obstruction is diagnosed, the hydrocephalus may be solved endoscopically.

  19. Indiscriminate behaviors in previously institutionalized young children.

    Science.gov (United States)

    Gleason, Mary Margaret; Fox, Nathan A; Drury, Stacy S; Smyke, Anna T; Nelson, Charles A; Zeanah, Charles H

    2014-03-01

    This study included 54-month-old children with a history of institutional care. Our goal was to: (1) examine differences in indiscriminate social behaviors in children with a history of institutional care compared with home-reared children; (2) test whether foster care reduces indiscriminate social behaviors in a randomized controlled trial; and (3) examine early predictors of indiscriminate behaviors. Participants were 58 children with a history of institutional care and 31 never-institutionalized control (NIG) subjects enrolled in a randomized controlled trial of foster care for institutional care, assessed from toddlerhood to 54 months. Indiscriminate social behaviors were measured naturalistically by using the Stranger at the Door procedure. In the Stranger at the Door procedure, children with a history of institutional care left with a stranger at higher rates than NIG subjects (33% vs. 3.5%; P Children in the care as usual group left more than NIG subjects (41.9% vs. 3.6%; P ≤ .001). The differences between the foster care group (24.1%) and the care as usual group and between foster care group and NIG were not significant. In a logistic regression, early disorganized attachment behaviors, baseline developmental quotient, and caregiving quality after randomization contributed to variance at 54 months. In the same analysis using only children with a history of institutional care, only disorganized attachment contributed significantly to 54-month indiscriminate social behaviors (Exp[B] = 1.6 [95% confidence interval: 1.1-2.5]). Observed socially indiscriminate behaviors at 54 months were associated with prolonged exposure to institutional care. Young children raised in conditions of deprivation who fail to develop organized attachments as toddlers are at increased risk for subsequent indiscriminate behaviors.

  20. Transfer of olivine crystallographic orientation through a cycle of serpentinisation and dehydration

    Science.gov (United States)

    Dunkel, Kristina G.; Austrheim, Håkon; Ildefonse, Benoit; Jamtveit, Bjørn

    2017-08-01

    Our ability to decipher the mechanisms behind metamorphic transformation processes depends in a major way on the extent to which crystallographic and microstructural information is transferred from one stage to another. Within the Leka Ophiolite Complex in the Central Norwegian Caledonides, prograde olivine veins that formed by dehydration of serpentinite veins in dunites exhibit a characteristic distribution of microstructures: The outer part of the veins comprises coarse-grained olivine that forms an unusual, brick-like microstructure. The inner part of the veins, surrounding a central fault, is composed of fine-grained olivine. Where the fault movement included a dilational component, optically clear, equant olivine occurs in the centre. Electron backscatter diffraction mapping reveals that the vein olivine has inherited its crystallographic preferred orientation (CPO) from the olivine in the porphyroclastic host rock; however, misorientation is weaker and associated to different rotation axes. We propose that prograde olivine grew epitaxially on relics of mantle olivine and thereby acquired its CPO. Growth towards pre-existing microfractures along which serpentinisation had occurred led to straight grain boundaries and a brick-like microstructure in the veins. When dehydration embrittlement induced slip, a strong strain localisation on discrete fault planes prevented distortion of the CPO due to cataclastic deformation; grain size reduction did not significantly modify the olivine CPO. This illustrates how a CPO can be preserved though an entire metamorphic cycle, including hydration, dehydration, and deformation processes, and that the CPO and the microstructures (e.g. grain shape) of one phase do not necessarily record the same event.

  1. Influence of previous knowledge in Torrance tests of creative thinking

    OpenAIRE

    Aranguren, María; Consejo Nacional de Investigaciones Científicas y Técnicas CONICET

    2015-01-01

    The aim of this work is to analyze the influence of study field, expertise and recreational activities participation in Torrance Tests of Creative Thinking (TTCT, 1974) performance. Several hypotheses were postulated to explore the possible effects of previous knowledge in TTCT verbal and TTCT figural university students’ outcomes. Participants in this study included 418 students from five study fields: Psychology;Philosophy and Literature, Music; Engineering; and Journalism and Advertisin...

  2. Secondary recurrent miscarriage is associated with previous male birth.

    LENUS (Irish Health Repository)

    Ooi, Poh Veh

    2011-01-01

    Secondary recurrent miscarriage (RM) is defined as three or more consecutive pregnancy losses after delivery of a viable infant. Previous reports suggest that a firstborn male child is associated with less favourable subsequent reproductive potential, possibly due to maternal immunisation against male-specific minor histocompatibility antigens. In a retrospective cohort study of 85 cases of secondary RM we aimed to determine if secondary RM was associated with (i) gender of previous child, maternal age, or duration of miscarriage history, and (ii) increased risk of pregnancy complications. Fifty-three women (62.0%; 53\\/85) gave birth to a male child prior to RM compared to 32 (38.0%; 32\\/85) who gave birth to a female child (p=0.002). The majority (91.7%; 78\\/85) had uncomplicated, term deliveries and normal birth weight neonates, with one quarter of the women previously delivered by Caesarean section. All had routine RM investigations and 19.0% (16\\/85) had an abnormal result. Fifty-seven women conceived again and 33.3% (19\\/57) miscarried, but there was no significant difference in failure rates between those with a previous male or female child (13\\/32 vs. 6\\/25, p=0.2). When patients with abnormal results were excluded, or when women with only one previous child were considered, there was still no difference in these rates. A previous male birth may be associated with an increased risk of secondary RM but numbers preclude concluding whether this increases recurrence risk. The suggested association with previous male birth provides a basis for further investigations at a molecular level.

  3. Secondary recurrent miscarriage is associated with previous male birth.

    LENUS (Irish Health Repository)

    Ooi, Poh Veh

    2012-01-31

    Secondary recurrent miscarriage (RM) is defined as three or more consecutive pregnancy losses after delivery of a viable infant. Previous reports suggest that a firstborn male child is associated with less favourable subsequent reproductive potential, possibly due to maternal immunisation against male-specific minor histocompatibility antigens. In a retrospective cohort study of 85 cases of secondary RM we aimed to determine if secondary RM was associated with (i) gender of previous child, maternal age, or duration of miscarriage history, and (ii) increased risk of pregnancy complications. Fifty-three women (62.0%; 53\\/85) gave birth to a male child prior to RM compared to 32 (38.0%; 32\\/85) who gave birth to a female child (p=0.002). The majority (91.7%; 78\\/85) had uncomplicated, term deliveries and normal birth weight neonates, with one quarter of the women previously delivered by Caesarean section. All had routine RM investigations and 19.0% (16\\/85) had an abnormal result. Fifty-seven women conceived again and 33.3% (19\\/57) miscarried, but there was no significant difference in failure rates between those with a previous male or female child (13\\/32 vs. 6\\/25, p=0.2). When patients with abnormal results were excluded, or when women with only one previous child were considered, there was still no difference in these rates. A previous male birth may be associated with an increased risk of secondary RM but numbers preclude concluding whether this increases recurrence risk. The suggested association with previous male birth provides a basis for further investigations at a molecular level.

  4. Balance and bilateral skills of selected previously disadvantaged ...

    African Journals Online (AJOL)

    Balance and bilateral skills of selected previously disadvantaged children aged 9 to 12 years. Eileen K Africa, Karel J Van Deventer. Abstract. The main aim of the study was to design an appropriate motor skills development programme that could be implemented in any primary school to improve the fundamental motor ...

  5. Suburethral sling procedures after previous surgery for urinary ...

    African Journals Online (AJOL)

    Objective. To compare the outcome of suburethral sling procedures (tension-free vaginal tape (TVT), obturator tape (Ob-tape)) for stress urinary incontinence (SUI) in women with previous surgery for SUI or pelvic organ prolapse (POP). Methods. A comparative, descriptive, retrospective study was done using information ...

  6. The job satisfaction of principals of previously disadvantaged schools

    African Journals Online (AJOL)

    The aim of this study was to identify influences on the job satisfaction of previously disadvantaged school principals in North-West Province. Evans's theory of job satisfaction, morale and motivation was useful as a conceptual framework. A mixedmethods explanatory research design was important in discovering issues with ...

  7. Aggregation-induced emission: mechanistic study of the clusteroluminescence of tetrathienylethene† †Electronic supplementary information (ESI) available: The supplementary information is reported: the crystal data of TTE, sl-TTE and DTE, the photophysical data of DTE, and the optical data and UV-vis spectra of TTE, sl-TTE and fl-TTE. The crystallographic data for TTE (1509230), DTE (1509231), and sl-TTE (1509232) have been submitted to the Cambridge Crystal Data Centre (CCDC). For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6sc05192h Click here for additional data file. Click here for additional data file.

    Science.gov (United States)

    Viglianti, Lucia; Leung, Nelson L. C.; Xie, Ni; Gu, Xinggui; Sung, Herman H. Y.; Miao, Qian; Williams, Ian D.; Licandro, Emanuela

    2017-01-01

    In this work we have investigated the aggregation-induced emission (AIE) behaviour of 1,1,2,2-tetra(thiophen-2-yl)ethene (tetrathienylethene, TTE). The semi-locked and fully-locked derivatives (sl-TTE and fl-TTE) have been synthesized to better understand the mechanism behind the solid state photoluminescence of TTE. TTE is a typical AIEgen and its luminescence can be explained through the mechanistic understanding of the restriction of intramolecular motions (RIM). The emissive behaviour of TTE in the THF/water aggregates and crystal state have also been studied, revealing a remarkable red-shift of 35 nm. A similar red-shift emission of 37 nm from the THF/water aggregates to the crystal state is also observed for (E)-1,2-di(thiophen-2-yl)ethene (trans-dithienylethene, DTE). Crystal analysis has revealed that the emission red-shifts are ascribable to the presence of strong sulfur–sulfur (S···S) intra- and intermolecular interactions that are as close as 3.669 Å for TTE and 3.679 Å for DTE. These heteroatom interactions could help explain the photoluminescence of non-conventional luminophores as well as the luminescence of non-conjugated biomacromolecules. PMID:28553498

  8. Crystallographic Structure Analysis of a Ti-Ta Thin Film Materials Library Fabricated by Combinatorial Magnetron Sputtering.

    Science.gov (United States)

    Kadletz, Peter M; Motemani, Yahya; Iannotta, Joy; Salomon, Steffen; Khare, Chinmay; Grossmann, Lukas; Maier, Hans Jürgen; Ludwig, Alfred; Schmahl, Wolfgang W

    2018-03-12

    Ti-Ta thin films exhibit properties that are of interest for applications as microactuators and as biomedical implants. A Ti-Ta thin film materials library was deposited at T = 25 °C by magnetron sputtering employing the combinatorial approach, which led to a compositional range of Ti 87 Ta 13 to Ti 14 Ta 86 . Subsequent high-throughput characterization methods permitted a quick and comprehensive study of the crystallographic, microstructural, and morphological properties, which strongly depend on the chemical composition. SEM investigation revealed a columnar morphology having pyramidal, sharp tips with coarser columns in the Ti-rich and finer columns in the Ta-rich region. By grazing incidence X-ray diffraction four phases were identified, from Ta-lean to Ta-rich: ω phase, α″ martensite, β phase, and a tetragonal Ta-rich phase (Ta (tetr) ). The crystal structure and microstructure were analyzed by Rietveld refinement and clear trends could be determined as a function of Ta-content. The lattice correspondences between β as the parent phase and α″ and ω as derivative phases were expressed in matrix form. The β ⇌ α″ phase transition shows a discontinuity at the composition where the martensitic transformation temperatures fall below room temperature (between 34 and 38 at. % Ta) rendering it first order and confirming its martensitic nature. A short study of the α″ martensite employing the Landau theory is included for a mathematical quantification of the spontaneous lattice strain at room temperature (ϵ̂ max = 22.4(6) % for pure Ti). Martensitic properties of Ti-Ta are beneficial for the development of high-temperature actuators with actuation response at transformation temperatures higher than 100 °C.

  9. Event Sequence Variability in Healthy Swallowing: Building on Previous Findings

    OpenAIRE

    Molfenter, Sonja M.; Leigh, Chelsea; Steele, Catriona M.

    2014-01-01

    This study builds on previous work by Kendall, Leonard and McKenzie, which investigated event sequence variability for 12 paired-events during swallowing by healthy volunteers. They identified four event pairs, which always occurred in a stereotyped order as well as a most-common occurring overall order of events during swallowing. In the current study, we investigate overall event sequencing and the same four paired-events in a sample of swallows by healthy, young (under 45 years old) volunt...

  10. The Influence of Thermomechanical Processing Conditions on the Evolution of Microstructure and Crystallographic Textures and the Mechanical Properties of Deformed Mild Steels in the Intercritical Region

    Directory of Open Access Journals (Sweden)

    Mandana Zebarjadi Sar

    2018-01-01

    Full Text Available Rolling temperature and rolling reduction intensively influence the formation of Luder lines and fluting marks in mild steels. They govern these effects through control of strain aging. In order to enhance the strain aging resistance and the consequent reduction of yield point elongation and fluting intensity, warm rolling without using the skin pass process is applied. The development of microstructure and crystallographic textures during deformation process and the determination of fluting intensity and mechanical properties consisting of tensile and formability properties in terms of different thermomechanical conditions (RT and RR% were investigated in this study. These properties are determined through the use of bending, tensile tests, optical microscope, and EBSD analysis.

  11. Determination of the crystallographic parameters of cubic-to-tetragonal martensitic transformation using the infinitesimal deformation approach and wechsler, lieberman, and read theory

    Science.gov (United States)

    Navruz, N.

    2001-02-01

    The aim of the present study is to discuss the infinitesimal deformation (ID) approach’s application and practical applicability. Therefore, ID theory was reformulated and applied to the face centered cubic (fcc) to body centered tetragonal (bct) martensitic transformation for the case of the (110) [bar 110] slip system as the lattice invariant shear (LIS). The analytical solutions for the habit plane orientation, the magnitude of the lattice invariant shear, the orientation relation between parent and product phases, etc. were derived for fcc to bct martensitic transformation in an Fe-7 pct Al-2 pct C alloy. In order to compare with phenomenological theory’s results, crystallographic parameters were also calculated by using Wechsler, Lieberman, and Read (W-L-R) phenomenological theory. Agreement between the two results obtained from ID approach and W-L-R theory was found to be excellent.

  12. Design and Synthesis of a Series of L-trans-4-Substituted Prolines as Selective Antagonists for the Ionotropic Glutamate Receptors Including Functional and X-ray Crystallographic Studies of New Subtype Selective Kainic Acid Receptor Subtype 1 (GluK1) Antagonist (2S,4R)-4-(2-Carboxyphenoxy)pyrrolidine-2-carboxylic Acid

    DEFF Research Database (Denmark)

    Krogsgaard-Larsen, Niels; Delgar, Claudia; Koch, Karina

    2017-01-01

    to the structure with glutamate, consistent with 1b being an antagonist. A structure-activity relationship study showed that the chemical nature of the tethering atom (C,O, or S) linking the pyrrolidine ring and the phenyl ring plays a key role in the receptor selectivity profile and that substituents...

  13. Response to health insurance by previously uninsured rural children.

    Science.gov (United States)

    Tilford, J M; Robbins, J M; Shema, S J; Farmer, F L

    1999-08-01

    To examine the healthcare utilization and costs of previously uninsured rural children. Four years of claims data from a school-based health insurance program located in the Mississippi Delta. All children who were not Medicaid-eligible or were uninsured, were eligible for limited benefits under the program. The 1987 National Medical Expenditure Survey (NMES) was used to compare utilization of services. The study represents a natural experiment in the provision of insurance benefits to a previously uninsured population. Premiums for the claims cost were set with little or no information on expected use of services. Claims from the insurer were used to form a panel data set. Mixed model logistic and linear regressions were estimated to determine the response to insurance for several categories of health services. The use of services increased over time and approached the level of utilization in the NMES. Conditional medical expenditures also increased over time. Actuarial estimates of claims cost greatly exceeded actual claims cost. The provision of a limited medical, dental, and optical benefit package cost approximately $20-$24 per member per month in claims paid. An important uncertainty in providing health insurance to previously uninsured populations is whether a pent-up demand exists for health services. Evidence of a pent-up demand for medical services was not supported in this study of rural school-age children. States considering partnerships with private insurers to implement the State Children's Health Insurance Program could lower premium costs by assembling basic data on previously uninsured children.

  14. The effect of previous traumatic injury on homicide risk.

    Science.gov (United States)

    Griffin, Russell L; Davis, Gregory G; Levitan, Emily B; MacLennan, Paul A; Redden, David T; McGwin, Gerald

    2014-07-01

    Research has reported that a strong risk factor for traumatic injury is having a previous injury (i.e., recidivism). To date, the only study examining the relationship between recidivism and homicide reported strong associations, but was limited by possible selection bias. The current matched case-control study utilized coroner's data from 2004 to 2008. Subjects were linked to trauma registry data to determine whether the person had a previous traumatic injury. Conditional logistic regression was used to estimate odds ratios (ORs) and 95% confidence intervals (95% CIs) for the association between homicide and recidivism. Homicide risk was increased for those having a previous traumatic injury (OR 1.81, 95% CI 1.09-2.99) or a previous intentional injury (OR 2.53, 95% CI 1.24-5.17). These results suggest an association between homicide and injury recidivism, and that trauma centers may be an effective setting for screening individuals for secondary prevention efforts of homicide through violence prevention programs. © 2014 American Academy of Forensic Sciences.

  15. The deformation pattern of high-pressure exhumation in the Adula Nappe (Switzerland) - Preliminary results from crystallographic preferred orientations of quartz

    Science.gov (United States)

    Keppler, Ruth; Stipp, Michael; Froitzheim, Niko

    2017-04-01

    The Adula Nappe in the central Alps forms the easternmost part of the Lepontine dome, which mainly consists of basement nappes and their Mesozoic cover. The Adula Nappe was originally part of the distal European continent and entered a south-dipping subduction zone experiencing high- to ultrahigh pressure peak conditions at about 38 Ma. The unit underwent several deformation phases after peak conditions including the Zapport phase, which accomplished the largest part of the exhumational deformation. Despite extensive research in the Adula Nappe, the internal deformation during exhumation is not completely understood. Especially the large pressure-temperature gradient from 12-17 kbar/500-600 C° in the north to 30 kbar/800-850 C° in the south is a topic of recent discussion. This phenomenon either originates from internal, heterogeneous deformation of the Adula Nappe during its exhumation, or it was caused by tectonic overpressure, which would indicate that the Adula Nappe was not as deeply subducted as previously assumed. In this study, we sampled quartzites, micaschists, para- and orthogneisses in a close-meshed net throughout the entire Adula Nappe. Only samples showing Zapport deformation without significant younger overprint were collected. Crystallographic preferred orientations (CPOs) of all mineral phases in the samples were measured with time-of-flight neutron diffraction using the SKAT diffractometer at JINR, Dubna, Russia. Quartz CPOs show great variability. Most of the c-axis patterns yield an asymmetry charateristic of a top-to-the-north sense of shear, although there are few top-to-the-south samples. Most c-axes exhibit peripheral maxima at an angle to the foliation normal pointing to dominant basal slip, especially in the northern Adula Nappe. The samples from the central Adula Nappe show also maxima between Z and Y of the c-axis pole figure indicative of rhomb-, π- and prism slip. These maxima are usually combined with asymmetric crossed or single

  16. Crystallization and preliminary crystallographic analysis of the proline dehydrogenase domain of the multifunctional PutA flavoprotein from Escherichia coli.

    Science.gov (United States)

    Nadaraia, S; Lee, Y H; Becker, D F; Tanner, J J

    2001-12-01

    The PutA flavoprotein from Escherichia coli is a multifunctional protein that plays pivotal roles in proline catabolism by functioning as both a membrane-associated bifunctional enzyme and a transcriptional repressor. Peripherally membrane-bound PutA catalyzes the two-step oxidation of proline to glutamate, while cytoplasmic PutA represses the transcription of its own gene and the gene for a proline-transporter protein. X-ray crystallographic studies on PutA have been initiated to determine how the PutA structural scaffold enables it to be both an enzyme and a repressor, and to understand the mechanism by which PutA switches between its enzymatic and DNA-binding functions. To facilitate crystallization, a recombinant protein (PutA669) corresponding to the N-terminal 669 amino-acid residues of the 1320 residues of PutA was engineered. Activity assays demonstrated that PutA669 catalyzes the first step of chemistry performed by PutA, the conversion of proline to Delta1-pyrroline-5-carboxylate. Crystals of PutA669 have been obtained from PEG 3000 buffered at pH 6-7. The crystals occupy an I-centered orthorhombic lattice with unit-cell parameters a = 72.5, b = 140.2, c = 146.8 A; a 2.15 A data set was collected using a rotating-anode source. Assuming one molecule per asymmetric unit, the Matthews coefficient V(M) is 2.5 A(3) Da(-1), with a solvent content of 50%. The structure of PutA669 will be solved by multiple isomorphous replacement.

  17. Crystallographic Structure of the Human Leukocyte Antigen DRA, DRB3*0101: Models of a Directional Alloimmune Respone and Autoimmunity

    Energy Technology Data Exchange (ETDEWEB)

    Parry,C.; Gorski, J.; Stern, L.

    2007-01-01

    We describe structural studies of the human leukocyte antigen DR52a, HLA-DRA/DRB3*0101, in complex with an N-terminal human platelet integrin {alpha}II{sub B}{beta}III glycoprotein peptide which contains a Leu/Pro dimorphism. The 33:Leu dimorphism is the epitope for the T cell directed response in neonatal alloimmune thrombocytopenia and post-transfusion purpura in individuals with the {alpha}II{sub B}{beta}III 33:Pro allele, and defines the unidirectional alloimmune response. This condition is always associated with DR52a. The crystallographic structure has been refined to 2.25 {angstrom}. There are two {alpha}{beta} heterodimers to the asymmetric unit in space group P4{sub 1}2{sub 1}2. The molecule is characterized by two prominent hydrophobic pockets at either end of the peptide binding cleft and a deep, narrower and highly charged P4 opening underneath the beta 1 chain. Further, the peptide in the second molecule displays a sharp upward turn after pocket P9. The structure reveals the role of pockets and the distinctive basic P4 pocket, shared by DR52a and DR3, in selecting their respective binding peptide repertoire. We observe an interesting switch in a residue from the canonically assigned pocket 6 seen in prior class II structures to pocket 4. This occludes the P6 pocket helping to explain the distinctive '1-4-9' peptide binding motif. A {beta}57 Asp {yields} Val substitution abrogates the salt-bridge to {alpha}76 Arg and along with a hydrophobic {beta}37 is important in shaping the P9 pocket. DRB3*0101 and DRB1*0301 belong to an ancestral haplotype and are associated with many autoimmune diseases linked to antigen presentation, but whereas DR3 is susceptible to type 1 diabetes DR52a is not. This dichotomy is explored for clues to the disease.

  18. Structural phase transitions in Bi[sub 2]V[sub 1[minus]x]Ge[sub x]O[sub 5. 5[minus]x/2] (x = 0. 2, 0. 4, and 0. 6) single crystals: X-ray crystallographic study

    Energy Technology Data Exchange (ETDEWEB)

    Sooryanarayana, K.; Guru Row, T.N.; Varma, K.B.R. (Indian Inst. of Science, Bangalore (India))

    1999-02-01

    Single crystals of Bi[sub 2]V[sub 1[minus]x]Ge[sub x]O[sub 5.5[minus]x/2] (x = 0.2, 0.4, and 0.6) were grown by slow cooling of melts. Bismuth vanadate transforms from an orthorhombic to a tetragonal structure and subsequently to an orthorhombic system when the Ge[sup 4+] concentration was varied from x = 0.2 to x = 0.6. All of these compositions crystallized in polar space groups (Aba2, F4mm, and Fmm2 for x = 0.2, 0.4, and 0.6, respectively). The structures were fully determined by single crystal X-ray diffraction studies.

  19. Purification, crystallization and preliminary X-ray crystallographic analysis of the ATPase domain of human TAP in nucleotide-free and ADP-, vanadate- and azide-complexed forms

    International Nuclear Information System (INIS)

    Meena, Sita R.; Gangwar, Shanti P.; Saxena, Ajay K.

    2012-01-01

    The ATPase domain of human TAP in nucleotide free, ADP, vanadate and azide complexed forms were purified and crystallized. The X-ray diffraction data sets were collected for all crystals in the resolution range of 2.8–3.0 Å. The human transporter associated with antigen processing (TAP) protein belongs to the ATP-binding cassette (ABC) transporter superfamily and is formed by the heterodimerization of TAP1 and TAP2 subunits. TAP selectively pumps cytosolic peptides into the lumen of the endoplasmic reticulum in an ATP-dependent manner. The catalytic cycle of the ATPase domain of TAP is not understood at the molecular level. The structures of catalytic intermediates of the ATPase domain of TAP will contribute to the understanding of the chemical mechanism of ATP hydrolysis. In order to understand this mechanism, the ATPase domain of human TAP1 (NBD1) was expressed and purified, crystallized in nucleotide-free and transition-state complex forms and X-ray crystallographic studies were performed. The NBD1 protein was crystallized (i) in the nucleotide-free apo form; (ii) in complex with ADP–Mg 2+ , mimicking the product-bound state; (iii) in complex with vanadate–ADP–Mg 2+ , mimicking the ATP-bound state; and (iv) in complex with azide–ADP–Mg 2+ , also mimicking the ATP-bound state. X-ray diffraction data sets were collected for apo and complexed NBD1 using an in-house X-ray diffraction facility at a wavelength of 1.5418 Å. The apo and complexed NBD1 crystals belonged to the primitive hexagonal space group P6 2 , with one monomer in the asymmetric unit. Here, the crystallization, data collection and preliminary crystallographic analysis of apo and complexed NBD1 are reported

  20. Nicotine Elicits Methamphetamine-Seeking in Rats Previously Administered Nicotine

    OpenAIRE

    Neugebauer, N. M.; Harrod, S. B.; Bardo, M. T.

    2009-01-01

    Research has indicated a high correlation between psychostimulant use and tobacco cigarette smoking in human substance abusers. The objective of the current study was to examine the effects of acute and repeated nicotine administration on responding for intravenous methamphetamine (0.03 mg/kg/infusion) in a rodent model of self-administration, as well as the potential of nicotine to induce reinstatement of previously extinguished drug-taking behavior in male Sprague-Dawley rats. In addition, ...

  1. Event sequence variability in healthy swallowing: building on previous findings.

    Science.gov (United States)

    Molfenter, Sonja M; Leigh, Chelsea; Steele, Catriona M

    2014-04-01

    This study builds on previous work by Kendall, Leonard, and McKenzie, which investigated event sequence variability for 12 paired events during swallowing by healthy volunteers. They identified four event pairs that always occurred in a stereotyped order and a most common occurring overall order of events during swallowing. In the current study, we investigated overall event sequencing and the same four paired events in a sample of swallows by healthy young (under 45 years old) volunteers. Data were collected during a 16-swallow lateral videofluoroscopy protocol, which included manipulations of bolus volume, barium density, bolus viscosity, and swallow cueing. Our results agreed with previous findings that variable event sequencing is found in healthy swallowing, and, in regard to obligatory sequencing of two paired events, movement of the arytenoids toward the base of the epiglottis begins prior to upper esophageal sphincter (UES) opening and maximum hyolaryngeal approximation occurs after UES opening. However, our data failed to replicate the previous findings that there is obligatory sequencing of maximum pharyngeal constriction after maximal UES distension and the UES opens before bolus arrival at the UES. The most common observed overall event sequence reported by Kendall et al. was observed in only 4/293 swallows in our dataset. Manipulations of bolus volume, bolus viscosity, barium concentration, swallow cueing, and swallow repetitions could not completely account for the differences observed between the two studies.

  2. Crystallographic analysis of TPP riboswitch binding by small-molecule ligands discovered through fragment-based drug discovery approaches.

    Science.gov (United States)

    Warner, Katherine Deigan; Ferré-D'Amaré, Adrian R

    2014-01-01

    Riboswitches are structured mRNA elements that regulate gene expression in response to metabolite or second-messenger binding and are promising targets for drug discovery. Fragment-based drug discovery methods have identified weakly binding small molecule "fragments" that bind a thiamine pyrophosphate (TPP) riboswitch. However, these fragments require substantial chemical elaboration into more potent, drug-like molecules. Structure determination of the fragments bound to the riboswitch is the necessary next step. In this chapter, we describe the methods for co-crystallization and structure determination of fragment-bound TPP riboswitch structures. We focus on considerations for screening crystallization conditions across multiple crystal forms and provide guidance for building the fragment into the refined crystallographic model. These methods are broadly applicable for crystallographic analyses of any small molecules that bind structured RNAs.

  3. The effects of deposition parameters on surface morphology and crystallographic orientation of electroless Ni-B coatings

    Science.gov (United States)

    Bulbul, Ferhat

    2011-02-01

    Electroless Ni-B coatings were deposited on AISI 304 stainless steels by electroless deposition method, which was performed for nine different test conditions at various levels of temperature, concentration of NaBH4, concentration of NiCl2, and time, using the Taguchi L9(34) experimental method. The effects of deposition parameters on the crystallographic orientation of electroless Ni-B coatings were investigated using SEM and XRD equipment. SEM analysis revealed that the Ni-B coatings developed six types (pea-like, maize-like, primary nodular, blackberry-like or grapes-like, broccoli-like, and cauliflower-like) of morphological structures depending on the deposition parameters. XRD results also showed that these structures exhibited different levels of amorphous character. The concentration of NaBH4 had the most dominant effect on the morphological and crystallographic development of electroless Ni-B coatings.

  4. Development of triple scale finite element analyses based on crystallographic homogenization methods

    International Nuclear Information System (INIS)

    Nakamachi, Eiji

    2004-01-01

    Crystallographic homogenization procedure is implemented in the piezoelectric and elastic-crystalline plastic finite element (FE) code to assess its macro-continuum properties of piezoelectric ceramics and BCC and FCC sheet metals. Triple scale hierarchical structure consists of an atom cluster, a crystal aggregation and a macro- continuum. In this paper, we focus to discuss a triple scale numerical analysis for piezoelectric material, and apply to assess a macro-continuum material property. At first, we calculate material properties of Perovskite crystal of piezoelectric material, XYO3 (such as BaTiO3 and PbTiO3) by employing ab-initio molecular analysis code CASTEP. Next, measured results of SEM and EBSD observations of crystal orientation distributions, shapes and boundaries of a real material (BaTiO3) are employed to define an inhomogeneity of crystal aggregation, which corresponds to a unit cell of micro-structure, and satisfies the periodicity condition. This procedure is featured as a first scaling up from the molecular to the crystal aggregation. Finally, the conventional homogenization procedure is implemented in FE code to evaluate a macro-continuum property. This final procedure is featured as a second scaling up from the crystal aggregation (unit cell) to macro-continuum. This triple scale analysis is applied to design piezoelectric ceramic and finds an optimum crystal orientation distribution, in which a macroscopic piezoelectric constant d33 has a maximum value

  5. Effect of extrusion variables on crystallographic texture of Zr-2.5 wt% Nb

    Science.gov (United States)

    Holt, R. A.; Aldridge, S. A.

    1985-10-01

    In this paper, we describe the effects of extrusion variables on the crystallographic texture of Zr-2.5% Nb tubes extruded in the α + β phase field. We compare the results from small experimental extrusions (16 mm diameter) and full size pressure tube and calandria tube extrusions (50 to 125 mm diameter) made using commercial presses. For both small and large tubes increasing the extrusion ratio increases the proportion of basal plane normals in the transverse direction. Superimposed on this are several other effects observed on the small tubes: - increasing extrusion ratio reduces the proportion of basal plane normals in the longitudinal direction; - increasing temperature produces a small concentration of basal plane normals in the longitudinal direction and moves the majority of basal plane normals farther towards the transverse direction; - increasing the billet grain size moves the basal plane normals farther towards the radial direction. These effects can be explained by considering competing systems of deformation mechanisms acting simultaneously. One system of deformation mechanisms, similar to that during cold forming, rotates the basal plane normals towards the direction of major compressive strain. A second system rotates the basal plane normals away from both the direction of major compressive strain and the extrusion direction.

  6. A general kinematic model for crystallographic preferred orientation (CPO) development in minerals

    Science.gov (United States)

    Thissen, C.

    2016-12-01

    Crystallographic preferred orientations (CPO) provide a rich record of deformation processes in both the mantle and crust. The interpretation of CPOs depends on a detailed understanding of how crystal orientations rotate under different deformation conditions and geometries. Numerical models of CPO development are an important complement to deformation experiments and natural observations, as they can quickly simulate CPO development under a wide range of conditions. Such models are key to interpreting measurements of CPO using electron backscatter diffraction (EBSD), and if coupled with single crystal physical properties, these models can also be incorporated into geodynamic simulations to evaluate the predictions of those models against seismic observations. Here, I generalize the kinematic approach (D-Rex) of Kaminski et al. (2004), so that it can be applied to a broad class of mineral symmetries and slip systems. This kinematic approach includes parameterizations of dislocation glide, grain boundary migration, subgrain rotation, and grain boundary sliding. An implementation in Matlab interfaces closely with the MTEX toolbox, making it easy to specify the mineral symmetry and active slip systems, and plot results. The close interface with the MTEX toolbox also facilitates tensorial calculations from the resulting textures, such as seismic wavespeeds. I use the generalized model to simulate CPO texture development for various minerals such as olivine, quartz, calcite, and ice. Combined with a recently developed method for comparing the similarity of CPOs, this generalized model can be used to invert for deformation and rheological parameters from natural CPOs in rocks.

  7. Structure of δ-Bi2O3 from density functional theory: A systematic crystallographic analysis

    International Nuclear Information System (INIS)

    Aidhy, Dilpuneet S.; Sinnott, Susan B.; Wachsman, Eric D.; Phillpot, Simon R.; Nino, Juan C.

    2009-01-01

    A systematic crystallographic analysis of the and vacancy-ordered structure of cubic δ-Bi 2 O 3 obtained from electronic-structure calculations is presented. The ordering of vacancies leads to a doubling of the unit-cell that results in a 2x2x2 fluorite super-structure, with an associated reduction in its space group symmetry from Fm3-barm to Fm3-bar. The Bi atoms present inside the vacancy-ordered oxygen sublattice have equal Bi-O bond lengths, whereas, those present inside the vacancy-ordered oxygen sublattice have three different pairs of Bi-O bond lengths. The specific ionic displacements and electronic charge configurations also depend on the nature of vacancy ordering in the oxygen sub-lattice. - Graphical abstract: 1/8 of a 2x2x2 δ-Bi 2 O 3 superstructure having Fm3-bar space group. Every oxygen (black) has three possible positions, only one of which is filled either by O1 (red) or O 2 (blue).

  8. Folding and shear deformation in quartzites, inferred from crystallographic preferred orientation and shape fabrics

    Science.gov (United States)

    Stünitz, Holger

    Folding and simple shear deformation frequently occur together on all scales. The kinematic information from crystallographic preferred orientation (CPO) and microstructural information from shape fabrics are used to investigate the relationships of simple shear and folding in small-scale folds. Three fold samples were analysed: sample 1 with the fold axis perpendicular; sample 2 oblique; and sample 3 essentially parallel to the shear direction. All folds have formed by buckling in a simple shear deformation regime. The principal kinematic directions for each sample lie in a single plane normal to the fold axial plane and at variable angles to the fold axis. The CPOs allow a distinction to be identified between coaxial and simple shear deformation components in different parts of each fold. The shear senses determined by CPOs and shape fabrics indicate that the shear deformation and the buckling of the layers occurred approximately simultaneously in all samples. CPO analysis of the flexural-slip components of the folding suggests that the fold axes have not rotated substantially towards the extension direction since their initiation. The variable orientations of the fold axes are explained by variable original orientations of the anisotropy with respect to the shear direction.

  9. Crystallographic orientation analysis in HDDR process of anisotropic Nd-Fe-B magnet powders

    Energy Technology Data Exchange (ETDEWEB)

    Takizawa, Rina, E-mail: 3ES15002M@s.kyushu-u.ac.jp [Department of Applied Science for Electronics and Materials, Interdisciplinary Graduate School of Science and Engineering, Kyushu University, 6-1 Kasugakoen, Kasuga 816-8580 (Japan); Itakura, Masaru [Department of Applied Science for Electronics and Materials, Faculty of Engineering Sciences, Kyushu University, 6-1 Kasugakoen, Kasuga, Fukuoka 816-8580 (Japan); Katayama, Nobuhiro; Morimoto, Koichiro [R& D Division, Toda Kogyo Corp., 1-4 Meijishinkai, Otake, Hiroshima 739-0652 (Japan)

    2017-07-01

    Highlights: • Over 70% of the Nd{sub 2}Fe{sub 14}B grains after the HDDR process are aligned within 30°. • The c-axis alignment of Nd{sub 2}Fe{sub 14}B slightly deteriorates by the Nd-rich phase formation. • α-Fe grains possess a uniaxial and 〈1 1 3〉 oriented texture in the decomposed stage. • α-Fe is most likely to induce the texture development of recombined Nd{sub 2}Fe{sub 14}B. - Abstract: Microstructural changes and crystallographic orientation information in the hydrogenation-decomposition-desorption-recombination (HDDR) process of Nd-Fe-B alloy were investigated using electron backscatter diffraction (EBSD) and precession electron diffraction (PED) in order to understand the mechanism of anisotropy inducement in the HDDR process. Recombined Nd{sub 2}Fe{sub 14}B grains were found to nucleate at the interfaces between NdH{sub 2} and α-Fe grains and to have a [0 0 1]-oriented texture from the beginning of the recombination reaction. The Fe grains form with alignment of one of the 〈1 1 3〉 directions at decomposed stage. This suggests that α-Fe most likely induces texture development of recombined Nd{sub 2}Fe{sub 14}B.

  10. Protein crystallography for aspiring crystallographers or how to avoid pitfalls and traps in macromolecular structure determination.

    Science.gov (United States)

    Wlodawer, Alexander; Minor, Wladek; Dauter, Zbigniew; Jaskolski, Mariusz

    2013-11-01

    The number of macromolecular structures deposited in the Protein Data Bank now approaches 100,000, with the vast majority of them determined by crystallographic methods. Thousands of papers describing such structures have been published in the scientific literature, and 20 Nobel Prizes in chemistry or medicine have been awarded for discoveries based on macromolecular crystallography. New hardware and software tools have made crystallography appear to be an almost routine (but still far from being analytical) technique and many structures are now being determined by scientists with very limited experience in the practical aspects of the field. However, this apparent ease is sometimes illusory and proper procedures need to be followed to maintain high standards of structure quality. In addition, many noncrystallographers may have problems with the critical evaluation and interpretation of structural results published in the scientific literature. The present review provides an outline of the technical aspects of crystallography for less experienced practitioners, as well as information that might be useful for users of macromolecular structures, aiming to show them how to interpret (but not overinterpret) the information present in the coordinate files and in their description. A discussion of the extent of information that can be gleaned from the atomic coordinates of structures solved at different resolution is provided, as well as problems and pitfalls encountered in structure determination and interpretation. © 2013 FEBS.

  11. Molecular simulation of the pressure-induced crystallographic phase transition of p-terphenyl.

    Science.gov (United States)

    Schatschneider, Bohdan; Chronister, Eric L

    2011-01-27

    The pressure- and temperature-induced polymorphic crystal phase transitions of p-terphenyl (PTP) have been modeled using a modified PCFF interaction force field. Modifications of the interaction potential were necessary to simultaneously model both the temperature-induced phase transition at ambient pressure and the pressure-induced phase transition at low temperature. Although the high-temperature and high-pressure phases are both characterized by flattening of the PTP molecule, the mechanisms of the temperature- and pressure-induced phase transitions are different. At high temperature thermal energy exceeds the torsional barrier, resulting in a bimodal phenyl ring twist angle distribution that averages to zero. In contrast, compression of PTP at high pressure results in a static planar structure. At high pressure the compression of the unit cell is also characterized by large compression of the a lattice parameter and weak compression of c, but some expansion of the b lattice parameter. The expansion of the b lattice parameter is likely associated with pressure-induced soft mode behavior of some lattice vibrations as well as soft mode behavior of pseudolocal phonons associated with impurities in PTP. The crystallographic angles α, β, and γ also indicate a triclinic crystal phase above the critical phase transition pressure of P(c) ~ 0.5 GPa at low temperature, suggesting a distinct phase separate from the monoclinic high-pressure phase at high temperature.

  12. Reintroducing electrostatics into macromolecular crystallographic refinement: application to neutron crystallography and DNA hydration.

    Science.gov (United States)

    Fenn, Timothy D; Schnieders, Michael J; Mustyakimov, Marat; Wu, Chuanjie; Langan, Paul; Pande, Vijay S; Brunger, Axel T

    2011-04-13

    Most current crystallographic structure refinements augment the diffraction data with a priori information consisting of bond, angle, dihedral, planarity restraints, and atomic repulsion based on the Pauli exclusion principle. Yet, electrostatics and van der Waals attraction are physical forces that provide additional a priori information. Here, we assess the inclusion of electrostatics for the force field used for all-atom (including hydrogen) joint neutron/X-ray refinement. Two DNA and a protein crystal structure were refined against joint neutron/X-ray diffraction data sets using force fields without electrostatics or with electrostatics. Hydrogen-bond orientation/geometry favors the inclusion of electrostatics. Refinement of Z-DNA with electrostatics leads to a hypothesis for the entropic stabilization of Z-DNA that may partly explain the thermodynamics of converting the B form of DNA to its Z form. Thus, inclusion of electrostatics assists joint neutron/X-ray refinements, especially for placing and orienting hydrogen atoms. Copyright © 2011 Elsevier Ltd. All rights reserved.