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Sample records for ii structural implications

  1. Structural properties of MHC class II ligands, implications for the prediction of MHC class II epitopes.

    Directory of Open Access Journals (Sweden)

    Kasper Winther Jørgensen

    2010-12-01

    Full Text Available Major Histocompatibility class II (MHC-II molecules sample peptides from the extracellular space allowing the immune system to detect the presence of foreign microbes from this compartment. Prediction of MHC class II ligands is complicated by the open binding cleft of the MHC class II molecule, allowing binding of peptides extending out of the binding groove. Furthermore, only a few HLA-DR alleles have been characterized with a sufficient number of peptides (100-200 peptides per allele to derive accurate description of their binding motif. Little work has been performed characterizing structural properties of MHC class II ligands. Here, we perform one such large-scale analysis. A large set of SYFPEITHI MHC class II ligands covering more than 20 different HLA-DR molecules was analyzed in terms of their secondary structure and surface exposure characteristics in the context of the native structure of the corresponding source protein. We demonstrated that MHC class II ligands are significantly more exposed and have significantly more coil content than other peptides in the same protein with similar predicted binding affinity. We next exploited this observation to derive an improved prediction method for MHC class II ligands by integrating prediction of MHC- peptide binding with prediction of surface exposure and protein secondary structure. This combined prediction method was shown to significantly outperform the state-of-the-art MHC class II peptide binding prediction method when used to identify MHC class II ligands. We also tried to integrate N- and O-glycosylation in our prediction methods but this additional information was found not to improve prediction performance. In summary, these findings strongly suggest that local structural properties influence antigen processing and/or the accessibility of peptides to the MHC class II molecule.

  2. Open access part II: the structure, resources, and implications for nurses.

    Science.gov (United States)

    Nick, Jan

    2011-11-23

    Electronic publishing has changed the landscape for broadcasting scholarly information. Now Open Access is globalizing scholarly work. Open Access facilitates lifelong learning habits; enhances dissemination and distribution of information; impacts the informatics curriculum; supports active learning; and provides areas for nursing informatics research. In the last 10 years the Open Access Movement has formalized into a distinct publishing paradigm. Many free, full-text resources are now available to guide nursing practice. This article describes the Open Access structure, and provides suggestions for using Open Access resources in classroom and practice settings. The nursing community is only beginning to accept and use Open Access. Yet all nurses should be aware of the unique opportunity to obtain free, current, and scholarly information through a variety of avenues and also to incorporate this information into their daily practice. The resources presented in this article can be used to increase nursing knowledge and support evidence-based practice.

  3. Implications of social structure

    DEFF Research Database (Denmark)

    Brask, Josefine Bohr

    Social systems in nature are characterised by heterogeneous social structures. The pattern of social interactions or associations between individuals within populations (i.e. their social network) is typically non-random. Such structuring may have important implications for the expression...... and evolution of behaviour, and for individual fitness. In this thesis I investigated implications of social structure for fitness and behaviour, with focus on three main areas: social structure & fitness, social structure & communication, and social structure & cooperation. These areas were investigated......, we investigate empirically the role of the social environment of individuals for their communication patterns. Our study species is a song bird, the black-capped chickadee (Poecile atricapillus). The results suggest that individual communication in this species is influenced by features of the local...

  4. Data structures II essentials

    CERN Document Server

    Smolarski, Dennis C

    2012-01-01

    REA's Essentials provide quick and easy access to critical information in a variety of different fields, ranging from the most basic to the most advanced. As its name implies, these concise, comprehensive study guides summarize the essentials of the field covered. Essentials are helpful when preparing for exams, doing homework and will remain a lasting reference source for students, teachers, and professionals. Data Structures II includes sets, trees, advanced sorting, elementary graph theory, hashing, memory management and garbage collection, and appendices on recursion vs. iteration, alge

  5. THE HYDROGEN EPOCH OF REIONIZATION ARRAY DISH. II. CHARACTERIZATION OF SPECTRAL STRUCTURE WITH ELECTROMAGNETIC SIMULATIONS AND ITS SCIENCE IMPLICATIONS

    Energy Technology Data Exchange (ETDEWEB)

    Ewall-Wice, Aaron; Hewitt, Jacqueline; Neben, Abraham R. [MIT Kavli Institute for Cosmological Physics, Cambridge, MA, 02139 (United States); Bradley, Richard; Dickenson, Roger; Doolittle, Phillip; Egan, Dennis; Hedrick, Mike; Klima, Patricia [National Radio Astronomy Observatory, Charlottesville, VA (United States); Deboer, David; Parsons, Aaron; Ali, Zaki S.; Cheng, Carina; Patra, Nipanjana; Dillon, Joshua S. [Department of Astronomy, University of California, Berkeley, CA (United States); Aguirre, James [Department of Physics and Astronomy, University of Pennsylvania, Philadelphia, PA (United States); Bowman, Judd; Thyagarajan, Nithyanandan [Arizona State University, School of Earth and Space Exploration, Tempe, AZ 85287 (United States); Venter, Mariet [Department of Electrical and Electronic Engineering, Stellenbosch University, Stellenbosch, SA (South Africa); Acedo, Eloy de Lera [Cavendish Laboratory, University of Cambridge, Cambridge (United Kingdom); and others

    2016-11-10

    We use time-domain electromagnetic simulations to determine the spectral characteristics of the Hydrogen Epoch of Reionization Arrays (HERA) antenna. These simulations are part of a multi-faceted campaign to determine the effectiveness of the dish’s design for obtaining a detection of redshifted 21 cm emission from the epoch of reionization. Our simulations show the existence of reflections between HERA’s suspended feed and its parabolic dish reflector that fall below -40 dB at 150 ns and, for reasonable impedance matches, have a negligible impact on HERA’s ability to constrain EoR parameters. It follows that despite the reflections they introduce, dishes are effective for increasing the sensitivity of EoR experiments at a relatively low cost. We find that electromagnetic resonances in the HERA feed’s cylindrical skirt, which is intended to reduce cross coupling and beam ellipticity, introduces significant power at large delays (-40 dB at 200 ns), which can lead to some loss of measurable Fourier modes and a modest reduction in sensitivity. Even in the presence of this structure, we find that the spectral response of the antenna is sufficiently smooth for delay filtering to contain foreground emission at line-of-sight wave numbers below k {sub ∥} ≲ 0.2 h Mpc{sup -1}, in the region where the current PAPER experiment operates. Incorporating these results into a Fisher Matrix analysis, we find that the spectral structure observed in our simulations has only a small effect on the tight constraints HERA can achieve on parameters associated with the astrophysics of reionization.

  6. THE HYDROGEN EPOCH OF REIONIZATION ARRAY DISH. II. CHARACTERIZATION OF SPECTRAL STRUCTURE WITH ELECTROMAGNETIC SIMULATIONS AND ITS SCIENCE IMPLICATIONS

    International Nuclear Information System (INIS)

    Ewall-Wice, Aaron; Hewitt, Jacqueline; Neben, Abraham R.; Bradley, Richard; Dickenson, Roger; Doolittle, Phillip; Egan, Dennis; Hedrick, Mike; Klima, Patricia; Deboer, David; Parsons, Aaron; Ali, Zaki S.; Cheng, Carina; Patra, Nipanjana; Dillon, Joshua S.; Aguirre, James; Bowman, Judd; Thyagarajan, Nithyanandan; Venter, Mariet; Acedo, Eloy de Lera

    2016-01-01

    We use time-domain electromagnetic simulations to determine the spectral characteristics of the Hydrogen Epoch of Reionization Arrays (HERA) antenna. These simulations are part of a multi-faceted campaign to determine the effectiveness of the dish’s design for obtaining a detection of redshifted 21 cm emission from the epoch of reionization. Our simulations show the existence of reflections between HERA’s suspended feed and its parabolic dish reflector that fall below -40 dB at 150 ns and, for reasonable impedance matches, have a negligible impact on HERA’s ability to constrain EoR parameters. It follows that despite the reflections they introduce, dishes are effective for increasing the sensitivity of EoR experiments at a relatively low cost. We find that electromagnetic resonances in the HERA feed’s cylindrical skirt, which is intended to reduce cross coupling and beam ellipticity, introduces significant power at large delays (-40 dB at 200 ns), which can lead to some loss of measurable Fourier modes and a modest reduction in sensitivity. Even in the presence of this structure, we find that the spectral response of the antenna is sufficiently smooth for delay filtering to contain foreground emission at line-of-sight wave numbers below k ∥ ≲ 0.2 h Mpc -1 , in the region where the current PAPER experiment operates. Incorporating these results into a Fisher Matrix analysis, we find that the spectral structure observed in our simulations has only a small effect on the tight constraints HERA can achieve on parameters associated with the astrophysics of reionization.

  7. Structures of the Mycobacterium tuberculosis GlpX protein (class II fructose-1,6-bisphosphatase): implications for the active oligomeric state, catalytic mechanism and citrate inhibition.

    Science.gov (United States)

    Wolf, Nina M; Gutka, Hiten J; Movahedzadeh, Farahnaz; Abad-Zapatero, Celerino

    2018-04-01

    The crystal structures of native class II fructose-1,6-bisphosphatase (FBPaseII) from Mycobacterium tuberculosis at 2.6 Å resolution and two active-site protein variants are presented. The variants were complexed with the reaction product fructose 6-phosphate (F6P). The Thr84Ala mutant is inactive, while the Thr84Ser mutant has a lower catalytic activity. The structures reveal the presence of a 222 tetramer, similar to those described for fructose-1,6/sedoheptulose-1,7-bisphosphatase from Synechocystis (strain 6803) as well as the equivalent enzyme from Thermosynechococcus elongatus. This homotetramer corresponds to a homologous oligomer that is present but not described in the crystal structure of FBPaseII from Escherichia coli and is probably conserved in all FBPaseIIs. The constellation of amino-acid residues in the active site of FBPaseII from M. tuberculosis (MtFBPaseII) is conserved and is analogous to that described previously for the E. coli enzyme. Moreover, the structure of the active site of the partially active (Thr84Ser) variant and the analysis of the kinetics are consistent with the previously proposed catalytic mechanism. The presence of metabolites in the crystallization medium (for example citrate and malonate) and in the corresponding crystal structures of MtFBPaseII, combined with their observed inhibitory effect, could suggest the existence of an uncharacterized inhibition of this class of enzymes besides the allosteric inhibition by adenosine monophosphate observed for the Synechocystis enzyme. The structural and functional insights derived from the structure of MtFBPaseII will provide critical information for the design of lead inhibitors, which will be used to validate this target for future chemical intervention.

  8. Structuralism and Its Heuristic Implications.

    Science.gov (United States)

    Greene, Ruth M.

    1984-01-01

    The author defines structuralism (a method for modeling and analyzing event systems in a space-time framework), traces its origins to the work of J. Piaget and M. Fourcault, and discusses its implications for learning. (CL)

  9. Implications of secondary structure prediction and amino acid sequence comparison of class I and class II phosphoribosyl diphosphate synthases on catalysis, regulation, and quaternary structure

    DEFF Research Database (Denmark)

    Krath, B N; Hove-Jensen, B

    2001-01-01

    Spinach 5-phospho-D-ribosyl alpha-1-diphosphate (PRPP) synthase isozyme 4 was synthesized in Escherichia coli and purified to near homogeneity. The activity of the enzyme is independent of P(i); it is inhibited by ADP in a competitive manner, indicating a lack of an allosteric site; and it accepts...... is consistent with a homotrimer. Secondary structure prediction shows that spinach PRPP synthase isozyme 4 has a general folding similar to that of Bacillus subtilis class I PRPP synthase, for which the three-dimensional structure has been solved, as the position and extent of helices and beta-sheets of the two...... in the spinach enzyme. In contrast, residues of the active site of B. subtilis PRPP synthase show extensive conservation in spinach PRPP synthase isozyme 4....

  10. Structure of selected basic zinc/copper (II) phosphate minerals based upon near-infrared spectroscopy--implications for hydrogen bonding.

    Science.gov (United States)

    Frost, Ray L; Reddy, B Jagannadha; Palmer, Sara J; Keeffe, Eloise C

    2011-03-01

    The NIR spectra of reichenbachite, scholzite and parascholzite have been studied at 298 K. The spectra of the minerals are different, in line with composition and crystal structural variations. Cation substitution effects are significant in their electronic spectra and three distinctly different electronic transition bands are observed in the near-infrared spectra at high wavenumbers in the 12,000-7600 cm(-1) spectral region. Reichenbachite electronic spectrum is characterised by Cu(II) transition bands at 9755 and 7520 cm(-1). A broad spectral feature observed for ferrous ion in the 12,000-9000 cm(-1) region both in scholzite and parascholzite. Some what similarities in the vibrational spectra of the three phosphate minerals are observed particularly in the OH stretching region. The observation of strong band at 5090 cm(-1) indicates strong hydrogen bonding in the structure of the dimorphs, scholzite and parascholzite. The three phosphates exhibit overlapping bands in the 4800-4000 cm(-1) region resulting from the combinations of vibrational modes of (PO(4))(3-) units. Copyright © 2010 Elsevier B.V. All rights reserved.

  11. Crystal Structure of Rat Carnitine Palmitoyltransferase II (CPT-II)

    Energy Technology Data Exchange (ETDEWEB)

    Hsiao,Y.; Jogl, G.; Esser, V.; Tong, L.

    2006-01-01

    Carnitine palmitoyltransferase II (CPT-II) has a crucial role in the {beta}-oxidation of long-chain fatty acids in mitochondria. We report here the crystal structure of rat CPT-II at 1.9 Angstroms resolution. The overall structure shares strong similarity to those of short- and medium-chain carnitine acyltransferases, although detailed structural differences in the active site region have a significant impact on the substrate selectivity of CPT-II. Three aliphatic chains, possibly from a detergent that is used for the crystallization, were found in the structure. Two of them are located in the carnitine and CoA binding sites, respectively. The third aliphatic chain may mimic the long-chain acyl group in the substrate of CPT-II. The binding site for this aliphatic chain does not exist in the short- and medium-chain carnitine acyltransferases, due to conformational differences among the enzymes. A unique insert in CPT-II is positioned on the surface of the enzyme, with a highly hydrophobic surface. It is likely that this surface patch mediates the association of CPT-II with the inner membrane of the mitochondria.

  12. Some Implications of Human-Structure Interaction

    DEFF Research Database (Denmark)

    Pedersen, Lars

    2013-01-01

    On structures, humans may be active which may cause structural vibrations as human activity can excite structural vibration modes. However, humans may also be passive (sitting or standing on the structure). The paper addresses this subject and explores the implications of having passive humans...

  13. Potential Clinical Implications of the Urotensin II Receptor Antagonists

    Directory of Open Access Journals (Sweden)

    Emilie Kane

    2011-07-01

    Full Text Available Urotensin-II (UII, which binds to its receptor UT, plays an important role in the heart, kidneys, pancreas, adrenal gland and CNS. In the vasculature, it acts as a potent endothelium-independent vasoconstrictor and endothelium-dependent vasodilator. In disease states, this constriction-dilation equilibrium is disrupted. There is an upregulation of the UII system in heart disease, metabolic syndrome and kidney failure. The increase in UII release and UT expression suggest that UII system may be implicated in the pathology and pathogenesis of these diseases by causing an increase in ACAT-1 activity leading to SMC proliferation and foam cell infiltration, insulin resistance (DMII, as well as inflammation, high blood pressure and plaque formation. Recently, UT antagonists such as SB-611812, palosuran, and most recently a piperazino-isoindolinone based antagonist have been developed in the hope of better understanding the UII system and treating its associated diseases.

  14. Investigation of detergent effects on the solution structure of spinach Light Harvesting Complex II

    Energy Technology Data Exchange (ETDEWEB)

    Cardoso, Mateus B; Smolensky, Dmitriy; Heller, William T; O' Neill, Hugh, E-mail: hellerwt@ornl.gov, E-mail: oneillhm@ornl.gov [Center for Structural Molecular Biology, Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)

    2010-11-01

    The properties of spinach light harvesting complex II (LHC II), stabilized in the detergents Triton X-100 (TX100) and n-Octyl-{beta}-D-Glucoside (BOG), were investigated by small-angle neutron scattering (SANS). The LHC II-BOG scattering curve overlaid well with the theoretical scattering curve generated from the crystal structure of LHC II indicating that the protein preparation was in its native functional state. On the other hand, the simulated LHC II curve deviated significantly from the LHC II-TX100 experimental data. Analysis by circular dichroism spectroscopy supported the SANS analysis and showed that LHC II-TX100 is inactivated. This investigation has implications for extracting and stabilizing photosynthetic membrane proteins for the development of biohybrid photoconversion devices.

  15. Structuralism: Its Implications for the Performance of Prose Fiction

    Science.gov (United States)

    Hopkins, Mary Francis

    1977-01-01

    Discusses the implications of structuralism by examining "Introduction to The Structural Analysis of Narrative", a contemporary writing by Roland Barthes. Explains Barthes' terms and concepts by using Virginia Woolf's Mrs. Dalloway character for an example. (MH)

  16. Angiotensin II inhibits cortical cholinergic function: Implications for cognition

    International Nuclear Information System (INIS)

    Barnes, J.M.; Barnes, N.M.; Costall, B.; Horovitz, Z.P.; Ironside, J.W.; Naylor, R.J.; Williams, T.J.

    1990-01-01

    In the present studies we have shown that angiotensin II (AT II), in a concentration-dependent manner in rat tissue (10(-9)-10(-5) M) or at a single concentration in human tissue (10(-6) M), can inhibit potassium-stimulated release of [3H]acetylcholine ( [3H]Ach) from slices of rat entorhinal cortex and human temporal cortex preloaded with [3H]choline for the biochemical analyses. The inhibitory effects of AT II (10(-6) M) were antagonised by the specific AT II receptor antagonist [1-sarcosine, 8-threonine]AT II in a concentration-dependent manner in rat tissue (10(-11)-10(-8) M) and at the single concentration employed in the human studies (10(-7) M). Also demonstrated were other components of the angiotensin system in the human temporal cortex; ACE activity was present (1.03 nmol min-1 mg-1 protein), as were AT II recognition sites (Bmax = 8.6 fmol mg-1 protein). It is hypothesised that the potential cognitive enhancing properties of ACE inhibitors may reflect their action to prevent the formation of AT II and so remove an inhibitory modulator of cholinergic function

  17. CHROMIUM(II) AMIDES - SYNTHESIS AND STRUCTURES

    NARCIS (Netherlands)

    EDEMA, JJH; GAMBAROTTA, S; MEETSMA, A; SPEK, AL; SMEETS, WJJ; CHIANG, MY

    1993-01-01

    A novel class of mono- and di-meric chromium(II) amides has been prepared and characterized. Reaction of [CrCl2(thf)2] (thf = tetrahydrofuran) with 2 equivalents of M(NR2) (R = C6H11, Pr(i), Ph, or phenothiazinyl; M = Li or Na) allowed the formation of the homoleptic amides [{Cr(mu-NR2)(NR2)}2] (R =

  18. Composite Structure Monitoring using Direct Write Sensors, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — This NASA SBIR Phase II project seeks to develop and demonstrate a suite of sensor products to monitor the health of composite structures. Sensors will be made using...

  19. Shape Memory Alloy-Based Periodic Cellular Structures, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — This SBIR Phase II effort will continue to develop and demonstrate an innovative shape memory alloy (SMA) periodic cellular structural technology. Periodic cellular...

  20. NONA Cure of Prepreg Structures, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — CRG's no-oven, no-autoclave (NONA) cure of OoA or autoclave prepreg materials allows the manufacture of large composite structures without the expensive and...

  1. Implications of interaction between Humans and Structures

    DEFF Research Database (Denmark)

    Pedersen, Lars

    2015-01-01

    Many civil engineering structures are occupied by humans, and often humans are considered as a static load in calculations. However, active humans on structures can cause structural vibrations. Passive humans might also be present on that structure and they do change the structural system (such a...

  2. Optimizing the structure of Tetracyanoplatinate(II)

    DEFF Research Database (Denmark)

    Dohn, Asmus Ougaard; Møller, Klaus Braagaard; Sauer, Stephan P. A.

    2013-01-01

    . For the C-N bond these trends are reversed and an order of magnitude smaller. With respect to the basis set dependence we observed that a triple zeta basis set with polarization functions gives in general sufficiently converged results, but while for the Pt-C bond it is advantageous to include extra diffuse......The geometry of tetracyanoplatinate(II) (TCP) has been optimized with density functional theory (DFT) calculations in order to compare different computational strategies. Two approximate scalar relativistic methods, i.e. the scalar zeroth-order regular approximation (ZORA) and non...... is almost quantitatively reproduced in the ZORA and ECP calculations. In addition, the effect of the exchange-correlation functional and one-electron basis set was studied by employing the two generalized gradient approximation (GGA) functionals, BLYP and PBE, as well as their hybrid version B3LYP and PBE0...

  3. Implicational (Semilinear) Logics II: Additional Connectives and Characterizations of Semilinearity

    Czech Academy of Sciences Publication Activity Database

    Cintula, Petr; Noguera, Carles

    2016-01-01

    Roč. 55, č. 3 (2016), s. 353-372 ISSN 0933-5846 R&D Projects: GA ČR GA13-14654S EU Projects: European Commission(XE) 247584 - MATOMUVI Institutional support: RVO:67985807 ; RVO:67985556 Keywords : abstract algebraic logic * implicational logics * disjunctional logics * semilinear logics * non-classical logics * transfer theorems Subject RIV: BA - General Mathematics Impact factor: 0.394, year: 2016

  4. Profile structures of TJ-II stellarator plasmas

    NARCIS (Netherlands)

    Herranz, J.; Pastor, I.; Castejon, F.; de la Luna, E.; Garcia-Cortes, I.; Barth, C. J.; Ascasibar, E.; Sanchez, J.; Tribaldos, V.

    2000-01-01

    Fine structures are found in the TJ-II stellarator electron temperature and density profiles, when they are measured using a high spatial resolution Thomson scattering system. These structures consist of peaks and valleys superimposed to a smooth average. Some irregularities remain in an ensemble

  5. Structural basis for hyperactivity of cN-II mutants

    Czech Academy of Sciences Publication Activity Database

    Hnízda, Aleš; Škerlová, Jana; Šinalová, Martina; Pachl, Petr; Man, Petr; Novák, Petr; Fábry, Milan; Řezáčová, Pavlína; Veverka, Václav

    2015-01-01

    Roč. 22, č. 1 (2015), s. 4 ISSN 1211-5894. [Discussions in Structural Molecular Biology. Annual Meeting of the Czech Society for Structural Biology /13./. 19.03.2015-21.03.2015, Nové Hrady] Institutional support: RVO:61388963 ; RVO:68378050 ; RVO:61388971 Keywords : cN-II mutants * enzyme hyperactivity Subject RIV: CE - Biochemistry

  6. The implications of being implicated. Individual responsibility and structural injustice

    Directory of Open Access Journals (Sweden)

    Ronald Tinnevelt

    2017-12-01

    Full Text Available Within the global justice debate the demandingness objection is primarily aimed at utilitarian theorists who defend a version of the ‘optimizing principle of beneficence’ to deal with the problem of global poverty. The problem of demandingness, however, is hardly ever raised within the context of the dominant institutional theories of global justice that see severe poverty as a human rights violation. Nor are the fundamental underlying questions posed by most of these theorists. Which specific responsibilities do individual moral agents have regarding institutional and structural forms of injustice (1? Which political spheres, organized public spaces, or political practices are necessary to create a setting in which these responsibilities can be discharged (2? Does a ‘defensible and psychologically feasible conception of responsibility’ (Scheffler 2002, 62 exist that is restrictive – yet demanding – enough to deal with the complex challenges of our globalizing age (3. This paper addresses questions (1 and (3 on the basis of a critical analysis of Iris Marion Young’s social connection theory of responsibility.

  7. Structure and reactivity of a mononuclear gold(II) complex

    Science.gov (United States)

    Preiß, Sebastian; Förster, Christoph; Otto, Sven; Bauer, Matthias; Müller, Patrick; Hinderberger, Dariush; Hashemi Haeri, Haleh; Carella, Luca; Heinze, Katja

    2017-12-01

    Mononuclear gold(II) complexes are very rare labile species. Transient gold(II) species have been suggested in homogeneous catalysis and in medical applications, but their geometric and electronic structures have remained essentially unexplored: even fundamental data, such as the ionic radius of gold(II), are unknown. Now, an unprecedentedly stable neutral gold(II) complex of a porphyrin derivative has been isolated, and its structural and spectroscopic features determined. The gold atom adopts a 2+2 coordination mode in between those of gold(III) (four-coordinate square planar) and gold(I) (two-coordinate linear), owing to a second-order Jahn-Teller distortion enabled by the relativistically lowered 6s orbital of gold. The reactivity of this gold(II) complex towards dioxygen, nitrosobenzene and acids is discussed. This study provides insight on the ionic radius of gold(II), and allows it to be placed within the homologous series of nd9 Cu/Ag/Au divalent ions and the 5d8/9/10 Pt/Au/Hg 'relativistic' triad in the periodic table.

  8. Structure of the P{sub II} signal transduction protein of Neisseria meningitidis at 1.85 Å resolution

    Energy Technology Data Exchange (ETDEWEB)

    Nichols, Charles E. [Division of Structural Biology, Henry Wellcome Building for Genomic Medicine, University of Oxford, Roosevelt Drive, Oxford OX3 7BN (United Kingdom); Sainsbury, Sarah; Berrow, Nick S.; Alderton, David [The Oxford Protein Production Facility, Henry Wellcome Building for Genomic Medicine, University of Oxford, Roosevelt Drive, Oxford OX3 7BN (United Kingdom); Saunders, Nigel J. [The Bacterial Pathogenesis and Functional Genomics Group, The Sir William Dunn School of Pathology, University of Oxford, South Parks Road, Oxford OX1 3RE (United Kingdom); Stammers, David K. [Division of Structural Biology, Henry Wellcome Building for Genomic Medicine, University of Oxford, Roosevelt Drive, Oxford OX3 7BN (United Kingdom); The Oxford Protein Production Facility, Henry Wellcome Building for Genomic Medicine, University of Oxford, Roosevelt Drive, Oxford OX3 7BN (United Kingdom); Owens, Raymond J., E-mail: ray@strubi.ox.ac.uk [The Oxford Protein Production Facility, Henry Wellcome Building for Genomic Medicine, University of Oxford, Roosevelt Drive, Oxford OX3 7BN (United Kingdom); Division of Structural Biology, Henry Wellcome Building for Genomic Medicine, University of Oxford, Roosevelt Drive, Oxford OX3 7BN (United Kingdom)

    2006-06-01

    The structure of the P{sub II} signal transduction protein of N. meningitidis at 1.85 Å resolution is described. The P{sub II} signal transduction proteins GlnB and GlnK are implicated in the regulation of nitrogen assimilation in Escherichia coli and other enteric bacteria. P{sub II}-like proteins are widely distributed in bacteria, archaea and plants. In contrast to other bacteria, Neisseria are limited to a single P{sub II} protein (NMB 1995), which shows a high level of sequence identity to GlnB and GlnK from Escherichia coli (73 and 62%, respectively). The structure of the P{sub II} protein from N. meningitidis (serotype B) has been solved by molecular replacement to a resolution of 1.85 Å. Comparison of the structure with those of other P{sub II} proteins shows that the overall fold is tightly conserved across the whole population of related proteins, in particular the positions of the residues implicated in ATP binding. It is proposed that the Neisseria P{sub II} protein shares functions with GlnB/GlnK of enteric bacteria.

  9. Structure and membrane organization of photosystem II in green plants

    NARCIS (Netherlands)

    Hankamer, B; Barber, J; Boekema, EJ

    1997-01-01

    Photosystem II (PSII) is the pigment protein complex embedded in the thylakoid membrane of higher plants, algae, and cyanobacteria that uses solar energy to drive the photosynthetic water-splitting reaction. This chapter reviews the primary, secondary, tertiary, and quaternary structures of PSII as

  10. Global Electricity Trade Network: Structures and Implications

    Science.gov (United States)

    Ji, Ling; Jia, Xiaoping; Chiu, Anthony S. F.; Xu, Ming

    2016-01-01

    Nations increasingly trade electricity, and understanding the structure of the global power grid can help identify nations that are critical for its reliability. This study examines the global grid as a network with nations as nodes and international electricity trade as links. We analyze the structure of the global electricity trade network and find that the network consists of four sub-networks, and provide a detailed analysis of the largest network, Eurasia. Russia, China, Ukraine, and Azerbaijan have high betweenness measures in the Eurasian sub-network, indicating the degrees of centrality of the positions they hold. The analysis reveals that the Eurasian sub-network consists of seven communities based on the network structure. We find that the communities do not fully align with geographical proximity, and that the present international electricity trade in the Eurasian sub-network causes an approximately 11 million additional tons of CO2 emissions. PMID:27504825

  11. Implications of Structured Programming for Machine Architecture

    NARCIS (Netherlands)

    Tanenbaum, A.S.

    1978-01-01

    Based on an empirical study of more than 10,000 lines of program text written in a GOTO-less language, a machine architecture specifically designed for structured programs is proposed. Since assignment, CALL, RETURN, and IF statements together account for 93 percent of all executable statements,

  12. Human-structure Interaction and Implications

    DEFF Research Database (Denmark)

    Pedersen, Lars

    2016-01-01

    On civil engineering structures human occupancy is often modeled as a static load. Modeling humans as a static load is a simplification of matters, as will be demonstrated in the paper. The paper addresses the complexity of having both passive humans (sitting or standing) as well as active humans...

  13. Energy Levels, wavelengths and hyperfine structure measurements of Sc II

    Science.gov (United States)

    Hala, Fnu; Nave, Gillian

    2018-01-01

    Lines of singly ionized Scandium (Sc II) along with other Iron group elements have been observed [1] in the region surrounding the massive star Eta Carinae [2,3] called the strontium filament (SrF). The last extensive analysis of Sc II was the four-decade old work of Johansson & Litzen [4], using low-resolution grating spectroscopy. To update and extend the Sc II spectra, we have made observation of Sc/Ar, Sc/Ne and Sc/Ge/Ar hollow cathode emission spectrum on the NIST high resolution FT700 UV/Vis and 2 m UV/Vis/IR Fourier transform spectrometers (FTS). More than 850 Sc II lines have been measured in the wavelength range of 187 nm to 3.2 μm. connecting a total of 152 energy levels. The present work also focuses to resolve hyperfine structure (HFS) in Sc II lines. We aim to obtain accurate transition wavelengths, improved energy levels and HFS constants of Sc II. The latest results from work in progress will be presented.Reference[1] Hartman H, Gull T, Johansson S and Smith N 2004 Astron. Astrophys. 419 215[2] Smith N, Morse J A and Gull T R 2004 Astrophys. J. 605 405[3] Davidson K and Humphreys R M 1997 Annu. Rev. Astron. Astrophys. 35[4] Johansson S and Litzén U 1980 Phys. Scr. 22 49

  14. The HYLIFE-II inertial fusion energy power plant concept and implications for IFE

    International Nuclear Information System (INIS)

    Moir, R.W.

    1994-01-01

    HYLIFE-II is based on nonflammable, renewable-liquid-wall fusion target chambers formed with Li 2 BeF 4 molten-salt jets, a heavy-ion driver, and single-sided illumination of indirect-drive targets. Building fusion chambers from existing materials with life-of-plant structural walls behind the liquid walls, while still meeting non-nuclear grade construction and low-level waste requirements, has profound implications for IFE development. Fluid-flow work and computational fluid dynamics predict chamber clearing adequate for 6-Hz pulse rates. Predicted electricity cost is reduced about 30% to 4.4 cents/kWh at 1 GWe. Development can be foreshortened and cost reduced by obviating expensive neutron sources to develop first-wall materials. The driver and chamber can be upgraded in stages, avoiding separate and sequential facilities. The most important features of a practical inertial fusion power plant are sufficient ignition and gain in targets; a low-cost, efficient, rep-ratable driver; and low-cost targets

  15. Social class, political power, and the state: their implications in medicine--parts I and II.

    Science.gov (United States)

    Navarro, V

    1976-01-01

    This three part article presents an anlysis of the distribution of power and of the nature of the state in Western industrialized societies and details their implications in medicine. Part I presents a critique of contemporary theories of the Western system of power; discusses the countervailing pluralist and power elite theories, as well as those of bureaucratic and professional control; and concludes with an examination of the Marxist theories of economic determinism, structural determinism, and corporate statism. Part II presents a Marxist theory of the role, nature, and characteristics of state intervention. Part III (which will appear in the next issue of this journal) focuses on the mode of that intervention and the reasons for its growth, with an added analysis of the attributes of state intervention in the health sector, and of the dialectical relationship between its growth and the current fiscal crisis of the state. In all three parts, the focus is on Western European countries and on North America, with many examples and categories from the area of medicine.

  16. High precision measurements of hyperfine structure in Tm II, N2+ and Sc II

    International Nuclear Information System (INIS)

    Mansour, N.B.; Dinneen, T.P.; Young, L.

    1988-01-01

    We have applied the technique of collinear fast-ion-beam laser spectroscopy to measure the hyperfine structure (hfs) in Sc II, Tm II and N 2 + . Laser induced fluorescence was observed from a 50 keV ion beam which was superimposed with the output of an actively stabilized ring dye laser (rms bandwidth 2 and the excited 3d4p configuration of Sc II and in the 4f 13 6s and 4f 13 5d configurations of the Tm II. The fine and hyperfine structure of N 2 + has been observed in the (0,1) and (1,2) band of B 2 Σ/sub u/ + /minus/X 2 Σ/sub g/ + system. Higher resolution measurements of the metastable 3d 2 configuration in Sc II were also made by laser-rf double resonance. The experimental results will be compared with those obtained by multiconfiguration Hartree-Fock ab-initio calculations. 15 refs., 4 figs., 5 tabs

  17. Electrochemical, spectroscopic, and photophysical properties of structurally diverse polyazine-bridged Ru(II),Pt(II) and Os(II),Ru(II),Pt(II) supramolecular motifs.

    Science.gov (United States)

    Knoll, Jessica D; Arachchige, Shamindri M; Wang, Guangbin; Rangan, Krishnan; Miao, Ran; Higgins, Samantha L H; Okyere, Benjamin; Zhao, Meihua; Croasdale, Paul; Magruder, Katherine; Sinclair, Brian; Wall, Candace; Brewer, Karen J

    2011-09-19

    Five new tetrametallic supramolecules of the motif [{(TL)(2)M(dpp)}(2)Ru(BL)PtCl(2)](6+) and three new trimetallic light absorbers [{(TL)(2)M(dpp)}(2)Ru(BL)](6+) (TL = bpy = 2,2'-bipyridine or phen = 1,10-phenanthroline; M = Ru(II) or Os(II); BL = dpp = 2,3-bis(2-pyridyl)pyrazine, dpq = 2,3-bis(2-pyridyl)quinoxaline, or bpm = 2,2'-bipyrimidine) were synthesized and their redox, spectroscopic, and photophysical properties investigated. The tetrametallic complexes couple a Pt(II)-based reactive metal center to Ru and/or Os light absorbers through two different polyazine BL to provide structural diversity and interesting resultant properties. The redox potential of the M(II/III) couple is modulated by M variation, with the terminal Ru(II/III) occurring at 1.58-1.61 V and terminal Os(II/III) couples at 1.07-1.18 V versus Ag/AgCl. [{(TL)(2)M(dpp)}(2)Ru(BL)](PF(6))(6) display terminal M(dπ)-based highest occupied molecular orbitals (HOMOs) with the dpp(π*)-based lowest unoccupied molecular orbital (LUMO) energy relatively unaffected by the nature of BL. The coupling of Pt to the BL results in orbital inversion with localization of the LUMO on the remote BL in the tetrametallic complexes, providing a lowest energy charge separated (CS) state with an oxidized terminal Ru or Os and spatially separated reduced BL. The complexes [{(TL)(2)M(dpp)}(2)Ru(BL)](6+) and [{(TL)(2)M(dpp)}(2)Ru(BL)PtCl(2)](6+) efficiently absorb light throughout the UV and visible regions with intense metal-to-ligand charge transfer (MLCT) transitions in the visible at about 540 nm (M = Ru) and 560 nm (M = Os) (ε ≈ 33,000-42,000 M(-1) cm(-1)) and direct excitation to the spin-forbidden (3)MLCT excited state in the Os complexes about 720 nm. All the trimetallic and tetrametallic Ru-based supramolecular systems emit from the terminal Ru(dπ)→dpp(π*) (3)MLCT state, λ(max)(em) ≈ 750 nm. The tetrametallic systems display complex excited state dynamics with quenching of the (3)MLCT emission at

  18. Implications of Subcortical structures in Aphasia.

    Directory of Open Access Journals (Sweden)

    Saleh Alamri

    2015-04-01

    Taken together, the results indicate that aphasia is a common outcome after a lesion to subcortical structures. Findings show that 110 out of 394 aphasic patients with lesion in the basal ganglia exhibited comprehension deficits, while 31 participants out of 288 with thalamic aphasia. Likewise, 129 aphasics of affected basal ganglia out of 394 had impaired naming, whereas 12 participants had impaired naming out of 288 individuals with thalamic aphasia. See figure 1. Figure 1: The percentage of language impairment in two sets of aphasic patients (the thalamus and the basal ganglia. Despite contradictory results and even cases of double dissociation (for an example of absence of language deficits in the event of thalamic lesions see Cappa et al., 1986, our literature review confirms the major role of subcortical structures in language processing.

  19. Discourse, Paragraph, and Sentence Structure in Selected Philippine Languages. Final Report. Volume II, Sentence Structure.

    Science.gov (United States)

    Longacre, Robert E.

    Volume II of "Discourse, Paragraph, and Sentence Structure in Selected Philippine Languages" begins with an explanation of certain assumptions and postulates regarding sentence structure. A detailed treatment of systems of sentence structure and the parameters of such systems follows. Data in the various indigenous languages are…

  20. Advances in Seabed Liquefaction and its Implications for Marine Structures

    DEFF Research Database (Denmark)

    Sumer, B. Mutlu

    2013-01-01

    A review is presented of recent advances in seabed liquefaction and its implications for marine structures. The review is organized in seven sections: Residual liquefaction, including the sequence of liquefaction, mathematical modelling, centrifuge modelling and comparison with standard wave-flum......-flume results; Momentary liquefaction; Floatation of buried pipelines; Sinking of pipelines and marine objects; Liquefaction at gravity structures; Stability of rock berms in liquefied soils; and Impact of seismic-induced liquefaction....

  1. Hyperfine Structure and Isotope Shifts in Dy II

    Directory of Open Access Journals (Sweden)

    Dylan F. Del Papa

    2017-01-01

    Full Text Available Using fast-ion-beam laser-fluorescence spectroscopy (FIBLAS, we have measured the hyperfine structure (hfs of 14 levels and an additional four transitions in Dy II and the isotope shifts (IS of 12 transitions in the wavelength range of 422–460 nm. These are the first precision measurements of this kind in Dy II. Along with hfs and IS, new undocumented transitions were discovered within 3 GHz of the targeted transitions. These atomic data are essential for astrophysical studies of chemical abundances, allowing correction for saturation and the effects of blended lines. Lanthanide abundances are important in diffusion modeling of stellar interiors, and in the mechanisms and history of nucleosynthesis in the universe. Hfs and IS also play an important role in the classification of energy levels, and provide a benchmark for theoretical atomic structure calculations.

  2. Incommensurate composite crystal structure of scandium-II

    International Nuclear Information System (INIS)

    Fujihisa, Hiroshi; Gotoh, Yoshito; Yamawaki, Hiroshi; Sakashita, Mami; Takeya, Satoshi; Honda, Kazumasa; Akahama, Yuichi; Kawamura, Haruki

    2005-01-01

    The long-unknown crystal structure of the high pressure phase scandium-II was solved by powder x-ray diffraction and was found to have tetragonal host channels along the c axis and guest chains that are incommensurate with the host, as well as the high pressure phases of Ba, Sr, Bi, and Sb. The pressure dependences of the lattice constants, the incommensurability, the atomic distances, and the atomic volume were investigated

  3. Crystal structure of bis(4-acetylanilinium tetrachloridocobaltate(II

    Directory of Open Access Journals (Sweden)

    Manickam Thairiyaraja

    2015-12-01

    Full Text Available The structure of the title salt, (C8H10NO2[CoCl4], is isotypic with the analogous cuprate(II structure. The asymmetric unit contains one 4-acetylanilinium cation and one half of a tetrachloridocobaltate(II anion for which the CoII atom and two Cl− ligands lie on a mirror plane. The Co—Cl distances in the distorted tetrahedral anion range from 2.2519 (6 to 2.2954 (9 Å and the Cl—Co—Cl angles range from 106.53 (2 to 110.81 (4°. In the crystal, cations are self-assembled by intermolecular N—H...O hydrogen-bonding interactions, leading to a C(8 chain motif with the chains running parallel to the b axis. π–π stacking interactions between benzene rings, with a centroid-to-centroid distance of 3.709 Å, are also observed along this direction. The CoCl42− anions are sandwiched between the cationic chains and interact with each other through intermolecular N—H...Cl hydrogen-bonding interactions, forming a three-dimensional network structure.

  4. Structure Learning and Statistical Estimation in Distribution Networks - Part II

    Energy Technology Data Exchange (ETDEWEB)

    Deka, Deepjyoti [Univ. of Texas, Austin, TX (United States); Backhaus, Scott N. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Chertkov, Michael [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2015-02-13

    Limited placement of real-time monitoring devices in the distribution grid, recent trends notwithstanding, has prevented the easy implementation of demand-response and other smart grid applications. Part I of this paper discusses the problem of learning the operational structure of the grid from nodal voltage measurements. In this work (Part II), the learning of the operational radial structure is coupled with the problem of estimating nodal consumption statistics and inferring the line parameters in the grid. Based on a Linear-Coupled(LC) approximation of AC power flows equations, polynomial time algorithms are designed to identify the structure and estimate nodal load characteristics and/or line parameters in the grid using the available nodal voltage measurements. Then the structure learning algorithm is extended to cases with missing data, where available observations are limited to a fraction of the grid nodes. The efficacy of the presented algorithms are demonstrated through simulations on several distribution test cases.

  5. Crystal structure of bis(4-acetylanilinium tetrachloridomercurate(II

    Directory of Open Access Journals (Sweden)

    Manickam Thairiyaraja

    2015-12-01

    Full Text Available The structure of the title salt, (C8H10NO2[HgCl4], is isotypic with that of the cuprate(II and cobaltate(II analogues. The asymmetric unit contains one 4-acetylanilinium cation and one half of a tetrachloridomercurate(II anion (point group symmetry m. The Hg—Cl distances are in the range 2.4308 (7–2.5244 (11 Å and the Cl—Hg—Cl angles in the range of 104.66 (2–122.94 (4°, indicating a considerable distortion of the tetrahedral anion. In the crystal, cations are linked by an intermolecular N—H...O hydrogen-bonding interaction, leading to a C(8 chain motif with the chains extending parallel to the b axis. There is also a π–π stacking interaction with a centroid-to-centroid distance of 3.735 (2 Å between neighbouring benzene rings along this direction. The anions lie between the chains and interact with the cations through intermolecular N—H...Cl hydrogen bonds, leading to the formation of a three-dimensional network structure.

  6. Structure of photosystem II and substrate binding at room temperature.

    Science.gov (United States)

    Young, Iris D; Ibrahim, Mohamed; Chatterjee, Ruchira; Gul, Sheraz; Fuller, Franklin; Koroidov, Sergey; Brewster, Aaron S; Tran, Rosalie; Alonso-Mori, Roberto; Kroll, Thomas; Michels-Clark, Tara; Laksmono, Hartawan; Sierra, Raymond G; Stan, Claudiu A; Hussein, Rana; Zhang, Miao; Douthit, Lacey; Kubin, Markus; de Lichtenberg, Casper; Long Vo, Pham; Nilsson, Håkan; Cheah, Mun Hon; Shevela, Dmitriy; Saracini, Claudio; Bean, Mackenzie A; Seuffert, Ina; Sokaras, Dimosthenis; Weng, Tsu-Chien; Pastor, Ernest; Weninger, Clemens; Fransson, Thomas; Lassalle, Louise; Bräuer, Philipp; Aller, Pierre; Docker, Peter T; Andi, Babak; Orville, Allen M; Glownia, James M; Nelson, Silke; Sikorski, Marcin; Zhu, Diling; Hunter, Mark S; Lane, Thomas J; Aquila, Andy; Koglin, Jason E; Robinson, Joseph; Liang, Mengning; Boutet, Sébastien; Lyubimov, Artem Y; Uervirojnangkoorn, Monarin; Moriarty, Nigel W; Liebschner, Dorothee; Afonine, Pavel V; Waterman, David G; Evans, Gwyndaf; Wernet, Philippe; Dobbek, Holger; Weis, William I; Brunger, Axel T; Zwart, Petrus H; Adams, Paul D; Zouni, Athina; Messinger, Johannes; Bergmann, Uwe; Sauter, Nicholas K; Kern, Jan; Yachandra, Vittal K; Yano, Junko

    2016-12-15

    Light-induced oxidation of water by photosystem II (PS II) in plants, algae and cyanobacteria has generated most of the dioxygen in the atmosphere. PS II, a membrane-bound multi-subunit pigment protein complex, couples the one-electron photochemistry at the reaction centre with the four-electron redox chemistry of water oxidation at the Mn 4 CaO 5 cluster in the oxygen-evolving complex (OEC). Under illumination, the OEC cycles through five intermediate S-states (S 0 to S 4 ), in which S 1 is the dark-stable state and S 3 is the last semi-stable state before O-O bond formation and O 2 evolution. A detailed understanding of the O-O bond formation mechanism remains a challenge, and will require elucidation of both the structures of the OEC in the different S-states and the binding of the two substrate waters to the catalytic site. Here we report the use of femtosecond pulses from an X-ray free electron laser (XFEL) to obtain damage-free, room temperature structures of dark-adapted (S 1 ), two-flash illuminated (2F; S 3 -enriched), and ammonia-bound two-flash illuminated (2F-NH 3 ; S 3 -enriched) PS II. Although the recent 1.95 Å resolution structure of PS II at cryogenic temperature using an XFEL provided a damage-free view of the S 1 state, measurements at room temperature are required to study the structural landscape of proteins under functional conditions, and also for in situ advancement of the S-states. To investigate the water-binding site(s), ammonia, a water analogue, has been used as a marker, as it binds to the Mn 4 CaO 5 cluster in the S 2 and S 3 states. Since the ammonia-bound OEC is active, the ammonia-binding Mn site is not a substrate water site. This approach, together with a comparison of the native dark and 2F states, is used to discriminate between proposed O-O bond formation mechanisms.

  7. One-dimensional Co(II)/Ni(II) complexes of 2-hydroxyisophthalate: Structures and magnetic properties

    International Nuclear Information System (INIS)

    Wang, Kai; Zou, Hua-Hong; Chen, Zi-Lu; Zhang, Zhong; Sun, Wei-Yin; Liang, Fu-Pei

    2015-01-01

    The solvothermal reactions of 2-hydroxyisophthalic acid (H 3 ipO) with M(NO 3 ) 2 ∙6H 2 O (M=Co, Ni) afforded two complexes [Co 2 (HipO) 2 (Py) 2 (H 2 O) 2 ] (1) and [Ni(HipO)(Py)H 2 O] (2) (Py=pyridine). They exhibit similar zig-zag chain structures with the adjacent two metal centers connected by a anti-syn bridging carboxylate group from the HipO 2− ligand. The magnetic measurements reveal the dominant antiferromagnetic interactions and spin-canting in 1 while ferromagnetic interactions in 2. Both of them exhibit magnetocaloric effect (MCE) with the resulting entropy changes (−ΔS m ) of 12.51 J kg −1 K −1 when ΔH=50 kOe at 3 K for 1 and 11.01 J kg −1 K −1 when ΔH=50 kOe at 3 K for 2, representing the rare examples of one-dimensional complexes with MCE. - Graphical abstract: Synopsis: Two Co(II)/Ni(II) complexes with zig-zag chain structures have been reported. 1-Co shows cant-antiferromagnetism while 2-Ni shows ferromagnetism. Magnetocaloric effect is also found in both of them. - Highlights: • Two one-dimensional Co(II)/Ni(II) complexes were solvothermally synthesized. • The Co-complex exhibits canted antiferromagnetism. • The Ni-complex exhibits ferromagnetism. • Both of the complexes display magnetocaloric effect

  8. Wavelengths, energy levels and hyperfine structure of Mn II and Sc II.

    Science.gov (United States)

    Nave, Gillian; Pickering, Juliet C.; Townley-Smith, Keeley I. M.; Hala, .

    2015-08-01

    For many decades, the Atomic Spectroscopy Groups at the National Institute of Standards and Technology (NIST) and Imperial College London (ICL) have measured atomic data of astronomical interest. Our spectrometers include Fourier transform (FT) spectrometers at NIST and ICL covering the region 1350 Å to 5.5 μm and a 10.7-m grating spectrometer at NIST covering wavelengths from 300 - 5000 Å. Sources for these spectra include high-current continuous and pulsed hollow cathode (HCL) lamps, Penning discharges, and sliding spark discharges. Recent work has focused on the measurement and analysis of wavelengths, energy levels, and hyperfine structure (HFS) constants for iron-group elements. The analysis of FT spectra of Cr I, Mn I, and Mn II is being led by ICL and is described in a companion poster [1]. Current work being led by NIST includes the analysis of HFS in Mn II, analysis of Mn II in the vacuum ultraviolet, and a comprehensive analysis of Sc II.Comprehensive HFS constants for Mn II are needed for the interpretation of stellar spectra and incorrect abundances may be obtained when HFS is omitted. Holt et al. [2] have measured HFS constants for 59 levels of Mn II using laser spectroscopy. We used FT spectra of Mn/Ni and Mn/Cu HCLs covering wavelength ranges from 1350 Å to 5.4 μm to confirm 26 of the A constants of Holt et al. and obtain values for roughly 40 additional levels. We aim to obtain HFS constants for the majority of lines showing significant HFS that are observed in chemically-peculiar stars.Spectra of Sc HCLs have been recorded from 1800 - 6700 Å using a vacuum ultraviolet FT spectrometer at NIST. Additional measurements to cover wavelengths above 6700 Å and below 1800 Å are in progress. The spectra are being analyzed by NIST and Alighar Muslim University, India in order to derive improved wavelengths, energy levels, and hyperfine structure parameters.This work was partially supported by NASA, the STFC and PPARC (UK), the Royal Society of the UK

  9. DNA structure in human RNA polymerase II promoters

    DEFF Research Database (Denmark)

    Pedersen, Anders Gorm; Baldi, Pierre; Chauvin, Yves

    1998-01-01

    with a very low level of sequence similarity. The sequences, which include both TATA-containing and TATA-less promoters, are aligned by hidden Markov models. Using three different models of sequence-derived DNA bendability, the aligned promoters display a common structural profile with bendability being low...... protein in a manner reminiscent of DNA in a nucleosome. This notion is further supported by the finding that the periodic bendability is caused mainly by the complementary triplet pairs CAG/CTG and GGC/GCC, which previously have been found to correlate with nucleosome positioning. We present models where......The fact that DNA three-dimensional structure is important for transcriptional regulation begs the question of whether eukaryotic promoters contain general structural features independently of what genes they control. We present an analysis of a large set of human RNA polymerase II promoters...

  10. Waste disposal of HYLIFE II structure: Issues and assessment

    International Nuclear Information System (INIS)

    Lee, J.D.

    1992-01-01

    Initial analysis has shown that by using 304 stainless steel (SS) a significant fraction (92 wt%) of the structural mass in the initial HYLIFE-II design could be disposed of by shallow burial. And if all the structural components are mixed together and treated as one entity, all of it could be disposed of by shallow burial. Two other types of SSs assessed, Mn-modified 316 and Prime Candidate Alloy (PCA), were found to require disposal by deep geologic burial of most of the structural mass. The presents of Nb and Mo in Mn-modified 316 and Prime Candidate Alloy (PCA), were found to dominate the generation of long term wastes produced and their presence should be avoided

  11. Spiral chain structure of high pressure selenium-II' and sulfur-II from powder x-ray diffraction

    International Nuclear Information System (INIS)

    Fujihisa, Hiroshi; Yamawaki, Hiroshi; Sakashita, Mami; Yamada, Takahiro; Honda, Kazumasa; Akahama, Yuichi; Kawamura, Haruki; Le Bihan, Tristan

    2004-01-01

    The structure of high pressure phases, selenium-II ' (Se-II ' ) and sulfur-II (S-II), for α-Se 8 (monoclinic Se-I) and α-S 8 (orthorhombic S-I) was studied by powder x-ray diffraction experiments. Se-II ' and S-II were found to be isostructural and to belong to the tetragonal space group I4 1 /acd, which is made up of 16 atoms in the unit cell. The structure consisted of unique spiral chains with both 4 1 and 4 3 screws. The results confirmed that the structure sequence of the pressure-induced phase transitions for the group VIb elements depended on the initial molecular form. The chemical bonds of the phases are also discussed from the interatomic distances that were obtained

  12. Atomistic modeling of structure II gas hydrate mechanics: Compressibility and equations of state

    Directory of Open Access Journals (Sweden)

    Thomas M. Vlasic

    2016-08-01

    Full Text Available This work uses density functional theory (DFT to investigate the poorly characterized structure II gas hydrates, for various guests (empty, propane, butane, ethane-methane, propane-methane, at the atomistic scale to determine key structure and mechanical properties such as equilibrium lattice volume and bulk modulus. Several equations of state (EOS for solids (Murnaghan, Birch-Murnaghan, Vinet, Liu were fitted to energy-volume curves resulting from structure optimization simulations. These EOS, which can be used to characterize the compressional behaviour of gas hydrates, were evaluated in terms of their robustness. The three-parameter Vinet EOS was found to perform just as well if not better than the four-parameter Liu EOS, over the pressure range in this study. As expected, the Murnaghan EOS proved to be the least robust. Furthermore, the equilibrium lattice volumes were found to increase with guest size, with double-guest hydrates showing a larger increase than single-guest hydrates, which has significant implications for the widely used van der Waals and Platteeuw thermodynamic model for gas hydrates. Also, hydrogen bonds prove to be the most likely factor contributing to the resistance of gas hydrates to compression; bulk modulus was found to increase linearly with hydrogen bond density, resulting in a relationship that could be used predictively to determine the bulk modulus of various structure II gas hydrates. Taken together, these results fill a long existing gap in the material chemical physics of these important clathrates.

  13. Atomistic modeling of structure II gas hydrate mechanics: Compressibility and equations of state

    Energy Technology Data Exchange (ETDEWEB)

    Vlasic, Thomas M.; Servio, Phillip; Rey, Alejandro D., E-mail: alejandro.rey@mcgill.ca [Department of Chemical Engineering, McGill University, Montreal H3A 0C5 (Canada)

    2016-08-15

    This work uses density functional theory (DFT) to investigate the poorly characterized structure II gas hydrates, for various guests (empty, propane, butane, ethane-methane, propane-methane), at the atomistic scale to determine key structure and mechanical properties such as equilibrium lattice volume and bulk modulus. Several equations of state (EOS) for solids (Murnaghan, Birch-Murnaghan, Vinet, Liu) were fitted to energy-volume curves resulting from structure optimization simulations. These EOS, which can be used to characterize the compressional behaviour of gas hydrates, were evaluated in terms of their robustness. The three-parameter Vinet EOS was found to perform just as well if not better than the four-parameter Liu EOS, over the pressure range in this study. As expected, the Murnaghan EOS proved to be the least robust. Furthermore, the equilibrium lattice volumes were found to increase with guest size, with double-guest hydrates showing a larger increase than single-guest hydrates, which has significant implications for the widely used van der Waals and Platteeuw thermodynamic model for gas hydrates. Also, hydrogen bonds prove to be the most likely factor contributing to the resistance of gas hydrates to compression; bulk modulus was found to increase linearly with hydrogen bond density, resulting in a relationship that could be used predictively to determine the bulk modulus of various structure II gas hydrates. Taken together, these results fill a long existing gap in the material chemical physics of these important clathrates.

  14. Atomistic modeling of structure II gas hydrate mechanics: Compressibility and equations of state

    Science.gov (United States)

    Vlasic, Thomas M.; Servio, Phillip; Rey, Alejandro D.

    2016-08-01

    This work uses density functional theory (DFT) to investigate the poorly characterized structure II gas hydrates, for various guests (empty, propane, butane, ethane-methane, propane-methane), at the atomistic scale to determine key structure and mechanical properties such as equilibrium lattice volume and bulk modulus. Several equations of state (EOS) for solids (Murnaghan, Birch-Murnaghan, Vinet, Liu) were fitted to energy-volume curves resulting from structure optimization simulations. These EOS, which can be used to characterize the compressional behaviour of gas hydrates, were evaluated in terms of their robustness. The three-parameter Vinet EOS was found to perform just as well if not better than the four-parameter Liu EOS, over the pressure range in this study. As expected, the Murnaghan EOS proved to be the least robust. Furthermore, the equilibrium lattice volumes were found to increase with guest size, with double-guest hydrates showing a larger increase than single-guest hydrates, which has significant implications for the widely used van der Waals and Platteeuw thermodynamic model for gas hydrates. Also, hydrogen bonds prove to be the most likely factor contributing to the resistance of gas hydrates to compression; bulk modulus was found to increase linearly with hydrogen bond density, resulting in a relationship that could be used predictively to determine the bulk modulus of various structure II gas hydrates. Taken together, these results fill a long existing gap in the material chemical physics of these important clathrates.

  15. Sequestration of chelated copper by structural Fe(II): Reductive decomplexation and transformation of Cu{sup II}-EDTA

    Energy Technology Data Exchange (ETDEWEB)

    He, Hongping [State Key Laboratory of Pollution Control and Resources Reuse, School of Environmental Science & Engineering, Tongji University, Shanghai 200092 (China); Wu, Deli, E-mail: wudeli@tongji.edu.cn [State Key Laboratory of Pollution Control and Resources Reuse, School of Environmental Science & Engineering, Tongji University, Shanghai 200092 (China); Zhao, Linghui [State Key Laboratory of Pollution Control and Resources Reuse, School of Environmental Science & Engineering, Tongji University, Shanghai 200092 (China); Luo, Cong [School of Civil and Environmental Engineering, Georgia Institute of Technology, GA 30332 (United States); Dai, Chaomeng; Zhang, Yalei [State Key Laboratory of Pollution Control and Resources Reuse, School of Environmental Science & Engineering, Tongji University, Shanghai 200092 (China)

    2016-05-15

    Highlights: • Structural Fe(II) was found to reveal high sequestration potential in various chelated copper. • Chelated copper was reduced to Cu(0) and Cu{sub 2}O by =Fe(II), whcih was oxidized to Fe{sub 2}O{sub 3}·H{sub 2}O. • Both electron transfer and surface =Fe(II) were found to be crucial during chelated copper reduction. • The indispensible role of reductive decomplexation was identified in chelated copper sequestration. - Abstract: Chelated coppers, such as Cu{sup II}-EDTA, are characteristically refractory and difficult to break down because of their high stability and solubility. Cu{sup II}–EDTA sequestration by structural Fe(II) (=Fe(II)) was investigated intensively in this study. Up to 101.21 mgCu(II)/gFe(II) was obtained by =Fe(II) in chelated copper sequestration under near neutral pH condition (pH 7.70). The mechanism of Cu{sup II}-EDTA sequestration by =Fe(II) was concluded as follows: 3Cu{sup II}–EDTA + 7=Fe(II) + 9H{sub 2}O → Cu(0) ↓ + Cu{sub 2}O ↓ (the major product) + 2Fe{sub 2}O{sub 3}·H{sub 2}O ↓ + 3Fe{sup II}–EDTA +14H{sup +} Novel results strongly indicate that Cu{sup II} reductive transformation induced by surface =Fe(II) was mainly responsible for chelated copper sequestration. Cu(0) generation was initially facilitated, and subsequent reduction of Cu(II) into Cu(I) was closely combined with the gradual increase of ORP (Oxidation-Reduction Potential). Cu-containing products were inherently stable, but Cu{sub 2}O would be reoxidized to Cu(II) with extra-aeration, resulting in the release of copper, which was beneficial to Cu reclamation. Concentration diminution of Cu{sup II}–EDTA within the electric double layer and competitive adsorption were responsible for the negative effects of Ca{sup 2+}, Mg{sup 2+}. By generating vivianite, PO{sub 4}{sup 3−} was found to decrease surface =Fe(II) content. This study is among the first ones to identify the indispensible role of reductive decomplexation in chelated copper

  16. Engineering characterization of ground motion. Task II: Soil structure interaction effects on structural response

    Energy Technology Data Exchange (ETDEWEB)

    Luco, J E; Wong, H L [Structural and Earthquake Engineering Consultants, Inc., Sierra Madre, CA (United States); Chang, C -Y; Power, M S; Idriss, I M [Woodward-Clyde Consultants, Walnut Creek, CA (United States)

    1986-08-01

    This report presents the results of part of a two-task study on the engineering characterization of earthquake ground motion for nuclear power plant design. The overall objective of this research program sponsored by the U.S. Nuclear Regulatory Commission (USNRC) is to develop recommendations for methods for selecting design response spectra or acceleration time histories to be used to characterize motion at the foundation level of nuclear power plants. Task I of the study, which is presented in Vol. 1 of NUREG/CR-3805, developed a basis for selecting design response spectra taking into account the characteristics of free-field ground motion found to be significant in causing structural damage. Task II incorporates additional considerations of effects of spatial variations of ground motions and soil-structure interaction on foundation motions and structural response. The results of Task II are presented in Vols. 2 through of NUREG/CR-3805 as follows: Vol. 2 effects of ground motion characteristics on structural response considering localized structural nonlinearities and soil-structure interaction effects; Vol. 3 observational data on spatial variations of earthquake ground motions; Vol. 4 soil-structure interaction effects on structural response; and Vol. 5, summary based on Tasks I and II studies. This report presents the results of the Vol. 4 studies.

  17. FASTRAN II - FATIGUE CRACK GROWTH STRUCTURAL ANALYSIS (UNIX VERSION)

    Science.gov (United States)

    Newman, J. C.

    1994-01-01

    Predictions of fatigue crack growth behavior can be made with the Fatigue Crack Growth Structural Analysis (FASTRAN II) computer program. As cyclic loads are applied to a selected crack configuration with an initial crack size, FASTRAN II predicts crack growth as a function of cyclic load history until either a desired crack size is reached or failure occurs. FASTRAN II is based on plasticity-induced crack-closure behavior of cracks in metallic materials and accounts for load-interaction effects, such as retardation and acceleration, under variable-amplitude loading. The closure model is based on the Dugdale model with modifications to allow plastically deformed material to be left along the crack surfaces as the crack grows. Plane stress and plane strain conditions, as well as conditions between these two, can be simulated in FASTRAN II by using a constraint factor on tensile yielding at the crack front to approximately account for three-dimensional stress states. FASTRAN II contains seventeen predefined crack configurations (standard laboratory fatigue crack growth rate specimens and many common crack configurations found in structures); and the user can define one additional crack configuration. The baseline crack growth rate properties (effective stress-intensity factor against crack growth rate) may be given in either equation or tabular form. For three-dimensional crack configurations, such as surface cracks or corner cracks at holes or notches, the fatigue crack growth rate properties may be different in the crack depth and crack length directions. Final failure of the cracked structure can be modelled with fracture toughness properties using either linear-elastic fracture mechanics (brittle materials), a two-parameter fracture criterion (brittle to ductile materials), or plastic collapse (extremely ductile materials). The crack configurations in FASTRAN II can be subjected to either constant-amplitude, variable-amplitude or spectrum loading. The applied

  18. FASTRAN II - FATIGUE CRACK GROWTH STRUCTURAL ANALYSIS (IBM PC VERSION)

    Science.gov (United States)

    Newman, J. C.

    1994-01-01

    Predictions of fatigue crack growth behavior can be made with the Fatigue Crack Growth Structural Analysis (FASTRAN II) computer program. As cyclic loads are applied to a selected crack configuration with an initial crack size, FASTRAN II predicts crack growth as a function of cyclic load history until either a desired crack size is reached or failure occurs. FASTRAN II is based on plasticity-induced crack-closure behavior of cracks in metallic materials and accounts for load-interaction effects, such as retardation and acceleration, under variable-amplitude loading. The closure model is based on the Dugdale model with modifications to allow plastically deformed material to be left along the crack surfaces as the crack grows. Plane stress and plane strain conditions, as well as conditions between these two, can be simulated in FASTRAN II by using a constraint factor on tensile yielding at the crack front to approximately account for three-dimensional stress states. FASTRAN II contains seventeen predefined crack configurations (standard laboratory fatigue crack growth rate specimens and many common crack configurations found in structures); and the user can define one additional crack configuration. The baseline crack growth rate properties (effective stress-intensity factor against crack growth rate) may be given in either equation or tabular form. For three-dimensional crack configurations, such as surface cracks or corner cracks at holes or notches, the fatigue crack growth rate properties may be different in the crack depth and crack length directions. Final failure of the cracked structure can be modelled with fracture toughness properties using either linear-elastic fracture mechanics (brittle materials), a two-parameter fracture criterion (brittle to ductile materials), or plastic collapse (extremely ductile materials). The crack configurations in FASTRAN II can be subjected to either constant-amplitude, variable-amplitude or spectrum loading. The applied

  19. Pharmacological properties of angiotensin II antagonists: Examining all the therapeutic implications

    Directory of Open Access Journals (Sweden)

    Thomas Unger

    2001-06-01

    Full Text Available Angiotensin II (Ang II, the effector peptide of the renin-angiotensin system (RAS, exerts a variety of actions in physiological blood pressure and body fluid regulation, and is implicated as a major pathogenic factor in the development of cardiovascular disease. Inhibition of the RAS, via treatment with the angiotensin-converting enzyme inhibitors (ACE-I, or more recently the Ang II AT1-receptor blockers (ARBs, has been used as a therapeutic approach to the treatment of hypertension and other cardiovascular dysfunction. Evidence from animal and clinical studies shows that the antihypertensive and overall organ-protective actions of the ARBs are similar to those of ACE-I. However, as the ARBs selectively block the AT1-receptor, which is responsible for the known cardiovascular actions of Ang II, leave the AT2-receptor unopposed and do not interfere with the breakdown of bradykinin, there is the potential for beneficial effects in hypertensive patients with cardiovascular diseases such as left ventricular hypertrophy. Furthermore, there may be additional benefits when the ARBs are combined with ACE-I in such patients. Animal studies contribute to the elucidation and understanding of the role of AT1- and AT2-receptors in the cardiovascular system, and may help in the design of clinical studies aimed at investigating the effects of ACE-I, ARBs, and their combination, on cardiovascular outcomes in hypertensive patients.

  20. Pharmacological properties of angiotensin II antagonists: examining all the therapeutic implications

    Directory of Open Access Journals (Sweden)

    Thomas Unger

    2001-06-01

    Full Text Available Angiotensin II (Ang II, the effector peptide of the renin-angiotensin system (RAS, exerts a variety of actions in physiological blood pressure and body fluid regulation, and is implicated as a major pathogenic factor in the development of cardiovascular disease. Inhibition of the RAS, via treatment with the angiotensin-converting enzyme inhibitors (ACE-I, or more recently the Ang II AT1-receptor blockers (ARBs, has been used as a therapeutic approach to the treatment of hypertension and other cardiovascular dysfunction. Evidence from animal and clinical studies shows that the antihypertensive and overall organ-protective actions of the ARBs are similar to those of ACE-I. However, as the ARBs selectively block the AT1-receptor, which is responsible for the known cardiovascular actions of Ang II, leave the AT2-receptor unopposed and do not interfere with the breakdown of bradykinin, there is the potential for beneficial effects in hypertensive patients with cardiovascular diseases such as left ventricular hypertrophy. Furthermore, there may be additional benefits when the ARBs are combined with ACE-I in such patients. Animal studies contribute to the elucidation and understanding of the role of AT1- and AT2-receptors in the cardiovascular system, and may help in the design of clinical studies aimed at investigating the effects of ACE-I, ARBs, and their combination, on cardiovascular outcomes in hypertensive patients.

  1. [Fungal community structure in phase II composting of Volvariella volvacea].

    Science.gov (United States)

    Chen, Changqing; Li, Tong; Jiang, Yun; Li, Yu

    2014-12-04

    To understand the fungal community succession during the phase II of Volvariella volvacea compost and clarify the predominant fungi in different fermentation stages, to monitor the dynamic compost at the molecular level accurately and quickly, and reveal the mechanism. The 18S rDNA-denaturing gradient gel electrophoresis (DGGE) and sequencing methods were used to analyze the fungal community structure during the course of compost. The DGGE profile shows that there were differences in the diversity of fungal community with the fermentation progress. The diversity was higher in the stages of high temperature. And the dynamic changes of predominant community and relative intensity was observed. Among the 20 predominant clone strains, 9 were unknown eukaryote and fungi, the others were Eurotiales, Aspergillus sp., Melanocarpus albomyces, Colletotrichum sp., Rhizomucor sp., Verticillium sp., Penicillium commune, Microascus trigonosporus and Trichosporon lactis. The 14 clone strains were detected in the stages of high and durative temperature. The fungal community structure and predominant community have taken dynamic succession during the phase II of Volvariella volvacea compost.

  2. Structural analysis of group II chitinase (ChtII) catalysis completes the puzzle of chitin hydrolysis in insects.

    Science.gov (United States)

    Chen, Wei; Qu, Mingbo; Zhou, Yong; Yang, Qing

    2018-02-23

    Chitin is a linear homopolymer of N -acetyl-β-d-glucosamines and a major structural component of insect cuticles. Chitin hydrolysis involves glycoside hydrolase family 18 (GH18) chitinases. In insects, chitin hydrolysis is essential for periodic shedding of the old cuticle ecdysis and proceeds via a pathway different from that in the well studied bacterial chitinolytic system. Group II chitinase (ChtII) is a widespread chitinolytic enzyme in insects and contains the greatest number of catalytic domains and chitin-binding domains among chitinases. In Lepidopterans, ChtII and two other chitinases, ChtI and Chi-h, are essential for chitin hydrolysis. Although ChtI and Chi-h have been well studied, the role of ChtII remains elusive. Here, we investigated the structure and enzymology of Of ChtII, a ChtII derived from the insect pest Ostrinia furnacalis We present the crystal structures of two catalytically active domains of Of ChtII, Of ChtII-C1 and Of ChtII-C2, both in unliganded form and complexed with chitooligosaccharide substrates. We found that Of ChtII-C1 and Of ChtII-C2 both possess long, deep substrate-binding clefts with endochitinase activities. Of ChtII exhibited structural characteristics within the substrate-binding cleft similar to those in Of Chi-h and Of ChtI. However, Of ChtII lacked structural elements favoring substrate binding beyond the active sites, including an extra wall structure present in Of Chi-h. Nevertheless, the numerous domains in Of ChtII may compensate for this difference; a truncation containing one catalytic domain and three chitin-binding modules ( Of ChtII-B4C1) displayed activity toward insoluble polymeric substrates that was higher than those of Of Chi-h and Of ChtI. Our observations provide the last piece of the puzzle of chitin hydrolysis in insects. © 2018 by The American Society for Biochemistry and Molecular Biology, Inc.

  3. Synthesis and structural characterisation of iron(II) and copper(II) diphosphates containing flattened metal oxotetrahedra

    International Nuclear Information System (INIS)

    Keates, Adam C.; Wang, Qianlong; Weller, Mark T.

    2014-01-01

    Single crystal and bulk polycrystalline forms of K 2 MP 2 O 7 (M=Fe(II), Cu(II)) have been synthesised and their structures determined from single crystal X-ray diffraction data. Both compounds crystallize in the tetragonal system, space group P-42 1 m. Their structures are formed from infinite sheets of linked oxopolyhedra of the stoichiometry [MP 2 O 7 ] 2− with potassium cations situated between the layers. The MO 4 tetrahedra share oxygen atoms with [P 2 O 7 ] 4− diphosphate groups and the potassium ions have KO 8 square prismatic geometry. In both compounds the M(II) centre has an unusual strongly flattened, tetrahedral coordination to oxygen, as a result of the Jahn–Teller (JT) effect for the high spin d 6 Fe(II) and p-orbital mixing or a second order JT effect for d 9 Cu(II) centres in four fold coordination. The uncommon transition metal ion environments found in these materials are reflected in their optical absorption spectra and magnetism data. - Graphical abstract: The structures of the tetragonal polymorphs of K 2 MP 2 O 7 , M=Cu(II), Fe(II), consist of infinite sheets of stoichiometry [MP 2 O 7 ] 2− , formed from linked pyrophosphate groups and MO 4 tetrahedra, separated by potassium ions. In both compounds the unusual tetrahedral coordination of the M(II) centre is strongly flattened as a result of Jahn–Teller (JT) effects for high spin, d 6 Fe(II) and p-orbital mixing and second-order JT effects for d 9 Cu(II). Display Omitted - Highlights: • Tetrahedral copper and iron(II) coordinated by oxygen. • New layered phosphate structure. • Jahn–Teller and d 10 distorted coordinations

  4. Tin( ii ) ketoacidoximates: synthesis, X-ray structures and processing to tin( ii ) oxide

    KAUST Repository

    Khanderi, Jayaprakash

    2015-10-21

    Tin(ii) ketoacidoximates of the type [HONCRCOO]Sn (R = Me 1, CHPh 2) and (MeONCMeCOO)Sn] NH·2HO 3 were synthesized by reacting pyruvate- and hydroxyl- or methoxylamine RONH (R = H, Me) with tin(ii) chloride dihydrate SnCl·2HO. The single crystal X-ray structure reveals that the geometry at the Sn atom is trigonal bipyramidal in 1, 2 and trigonal pyramidal in 3. Inter- or intramolecular hydrogen bonding is observed in 1-3. Thermogravimetric (TG) analysis shows that the decomposition of 1-3 to SnO occurs at ca. 160 °C. The evolved gas analysis during TG indicates complete loss of the oximato ligand in one step for 1 whereas a small organic residue is additionally removed at temperatures >400 °C for 2. Above 140 °C, [HONC(Me)COO]Sn (1) decomposes in air to spherical SnO particles of size 10-500 nm. Spin coating of 1 on Si or a glass substrate followed by heating at 200 °C results in a uniform film of SnO. The band gap of the produced SnO film and nanomaterial was determined by diffuse reflectance spectroscopy to be in the range of 3.0-3.3 eV. X-ray photoelectron spectroscopy indicates surface oxidation of the SnO film to SnO in ambient atmosphere.

  5. SOLVENCY II: THE IMPLICATIONS OF ITS APPLICATION ON THE ROMANIAN INSURANCE MARKET

    Directory of Open Access Journals (Sweden)

    Ioan Marius Ciotina

    2014-07-01

    Full Text Available Solvency II is a European directive whose purpose is to update the regulations concerning the insurance market. This is more than a set of rules on the solvency of insurance companies and is a comprehensive set of rules on the entire insurance market from solvency, liquidity and information asymmetry between actors to an insurance transaction. The aim of this article is to present the implications of applying Solvency II in Romania and the changes that will occur on the insurance market. We also present the advantages of moving from the current regulation, namely Solvency I to Solvency II Directive, both by comparative analysis between both directly and through analysis of test results QIS5 applied in Romania. We will also show the current situation of the insurance market by emphasizing evolution and the solvency margin of solvency for the last six years from 2007, the year before the financial crisis and in 2012, the year for which there last available data.

  6. Crystal structure of dichloridobis(dimethyl N-cyanodithioiminocarbonatecobalt(II

    Directory of Open Access Journals (Sweden)

    Mouhamadou Birame Diop

    2016-01-01

    Full Text Available The structure of the mononuclear title complex, [{(H3CS2C=NC[triple-bond] N}2CoCl2], consists of a CoII atom coordinated in a distorted tetrahedral manner by two Cl− ligands and the terminal N atoms of two dimethyl N-cyanodithioiminocarbonate ligands. The two organic ligands are almost coplanar, with a dihedral angle of 5.99 (6° between their least-squares planes. The crystal packing features pairs of inversion-related complexes that are held together through C—H...Cl and C—H...S interactions and π–π stacking [centroid-to-centroid distance = 3.515 (su? Å]. Additional C—H...Cl and C—H...S interactions, as well as Cl...S contacts < 3.6 Å, consolidate the crystal packing.

  7. Structural characterization and antioxidant properties of Cu(II) and Ni(II) complexes derived from dicyandiamide

    Science.gov (United States)

    Kertmen, Seda Nur; Gonul, Ilyas; Kose, Muhammet

    2018-01-01

    New Cu(II) and Ni(II) complexes derived from dicyandiamide were synthesized and characterised by spectroscopic and analytical methods. Molecular structures of the complexes were determined by single crystal X-ray diffraction studies. In the complexes, the Cu(II) or Ni(II) ions are four-coordinate with a slight distorted square planar geometry. The ligands (L-nPen and L-iPen) derived from dicyandiamide formed via nucleophilic addition of alcohol solvent molecule in the presence Cu(II) or Ni(II) ions. Complexes were stabilised by intricate array of hydrogen bonding interactions. Antioxidant activity of the complexes was evaluated by DPPH radical scavenging and CUPRAC methods. The complexes exhibit antioxidant activity, however, their activities were much lower than standard antioxidants (Vitamin C and trolox).

  8. Structural and bioinformatic characterization of an Acinetobacter baumannii type II carrier protein

    International Nuclear Information System (INIS)

    Allen, C. Leigh; Gulick, Andrew M.

    2014-01-01

    The high-resolution crystal structure of a free-standing carrier protein from Acinetobacter baumannii that belongs to a larger NRPS-containing operon, encoded by the ABBFA-003406–ABBFA-003399 genes of A. baumannii strain AB307-0294, that has been implicated in A. baumannii motility, quorum sensing and biofilm formation, is presented. Microorganisms produce a variety of natural products via secondary metabolic biosynthetic pathways. Two of these types of synthetic systems, the nonribosomal peptide synthetases (NRPSs) and polyketide synthases (PKSs), use large modular enzymes containing multiple catalytic domains in a single protein. These multidomain enzymes use an integrated carrier protein domain to transport the growing, covalently bound natural product to the neighboring catalytic domains for each step in the synthesis. Interestingly, some PKS and NRPS clusters contain free-standing domains that interact intermolecularly with other proteins. Being expressed outside the architecture of a multi-domain protein, these so-called type II proteins present challenges to understand the precise role they play. Additional structures of individual and multi-domain components of the NRPS enzymes will therefore provide a better understanding of the features that govern the domain interactions in these interesting enzyme systems. The high-resolution crystal structure of a free-standing carrier protein from Acinetobacter baumannii that belongs to a larger NRPS-containing operon, encoded by the ABBFA-003406–ABBFA-003399 genes of A. baumannii strain AB307-0294, that has been implicated in A. baumannii motility, quorum sensing and biofilm formation, is presented here. Comparison with the closest structural homologs of other carrier proteins identifies the requirements for a conserved glycine residue and additional important sequence and structural requirements within the regions that interact with partner proteins

  9. Structural and bioinformatic characterization of an Acinetobacter baumannii type II carrier protein

    Energy Technology Data Exchange (ETDEWEB)

    Allen, C. Leigh; Gulick, Andrew M., E-mail: gulick@hwi.buffalo.edu [University at Buffalo, Buffalo, NY 14203 (United States)

    2014-06-01

    The high-resolution crystal structure of a free-standing carrier protein from Acinetobacter baumannii that belongs to a larger NRPS-containing operon, encoded by the ABBFA-003406–ABBFA-003399 genes of A. baumannii strain AB307-0294, that has been implicated in A. baumannii motility, quorum sensing and biofilm formation, is presented. Microorganisms produce a variety of natural products via secondary metabolic biosynthetic pathways. Two of these types of synthetic systems, the nonribosomal peptide synthetases (NRPSs) and polyketide synthases (PKSs), use large modular enzymes containing multiple catalytic domains in a single protein. These multidomain enzymes use an integrated carrier protein domain to transport the growing, covalently bound natural product to the neighboring catalytic domains for each step in the synthesis. Interestingly, some PKS and NRPS clusters contain free-standing domains that interact intermolecularly with other proteins. Being expressed outside the architecture of a multi-domain protein, these so-called type II proteins present challenges to understand the precise role they play. Additional structures of individual and multi-domain components of the NRPS enzymes will therefore provide a better understanding of the features that govern the domain interactions in these interesting enzyme systems. The high-resolution crystal structure of a free-standing carrier protein from Acinetobacter baumannii that belongs to a larger NRPS-containing operon, encoded by the ABBFA-003406–ABBFA-003399 genes of A. baumannii strain AB307-0294, that has been implicated in A. baumannii motility, quorum sensing and biofilm formation, is presented here. Comparison with the closest structural homologs of other carrier proteins identifies the requirements for a conserved glycine residue and additional important sequence and structural requirements within the regions that interact with partner proteins.

  10. Metal-ion exchange induced structural transformation as a way of forming novel Ni(II)− and Cu(II)−salicylaldimine structures

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Jing-Yun, E-mail: jyunwu@ncnu.edu.tw; Tsai, Chi-Jou; Chang, Ching-Yun; Wu, Yung-Yuan

    2017-02-15

    A Zn(II)−salicylaldimine complex [Zn(L{sup salpyca})(H{sub 2}O)]{sub n} (1, where H{sub 2}L{sup salpyca}=4-hydroxy-3-(((pyridin-2-yl)methylimino)methyl)benzoic acid), with a one-dimensional (1D) chain structure, has been successfully converted to a discrete Ni(II)−salicylaldimine complex [Ni(L{sup salpyca})(H{sub 2}O){sub 3}] (2) and an infinite Cu(II)−salicylaldimine complex ([Cu(L{sup salpyca})]·3H{sub 2}O){sub n} (3) through a metal-ion exchange induced structural transformation process. However, such processes do not worked by Mn(II) and Co(II) ions. Solid-state structure analyses reveal that complexes 1–3 form comparable coordinative or supramolecular zigzag chains running along the crystallographic [201] direction. In addition, replacing Zn(II) ion by Ni(II) and Cu(II) ions caused changes in coordination environment and sphere of metal centers, from a 5-coordinate intermediate geometry of square pyramidal and trigonal bipyramidal in 1 to a 6-coordinate octahedral geometry in 2, and to a 4-coordiante square planar geometry in 3. This study shows that metal-ion exchange serves as a very efficient way of forming new coordination complexes that may not be obtained through direct synthesis. - Graphical abstract: A Zn(II)−salicylaldimine zigzag chain has been successfully converted to a Ni(II)−salicylaldimine supramolecular zigzag chain and a Cu(II)−salicylaldimine coordinative zigzag chain through metal-ion exchange induced structural transformations, which is not achieved by Mn(II) and Co(II) ions.

  11. A caspase-2-RFXANK interaction and its implication for MHC class II expression.

    Science.gov (United States)

    Forsberg, Jeremy; Li, Xinge; Akpinar, Birce; Salvatori, Roger; Ott, Martin; Zhivotovsky, Boris; Olsson, Magnus

    2018-01-23

    Despite recent achievements implicating caspase-2 in tumor suppression, the enzyme stands out from the apoptotic caspase family as a factor whose function requires further clarification. To specify enzyme characteristics through the definition of interacting proteins in apoptotic or non-apoptotic settings, a yeast 2-hybrid (Y2H) screen was performed using the full-length protein as bait. The current report describes the analysis of a captured prey and putative novel caspase-2 interacting factor, the regulatory factor X-associated ankyrin-containing protein (RFXANK), previously associated with CIITA, the transactivator regulating cell-type specificity and inducibility of MHC class II gene expression. The interaction between caspase-2 and RFXANK was verified by co-immunoprecipitations using both exogenous and endogenous proteins, where the latter approach suggested that binding of the components occurs in the cytoplasm. Cellular co-localization was confirmed by transfection of fluorescently conjugated proteins. Enhanced caspase-2 processing in RFXANK-overexpressing HEK293T cells treated with chemotherapeutic agents further supported Y2H data. Yet, no distinct differences with respect to MHC class II expression were observed in plasma membranes of antigen-presenting cells derived from wild type and caspase-2 -/- mice. In contrast, increased levels of the total MHC class II protein was evident in protein lysates from caspase-2 RNAi-silenced leukemia cell lines and B-cells isolated from gene-targeted mice. Together, these data identify a novel caspase-2-interacting factor, RFXANK, and indicate a potential non-apoptotic role for the enzyme in the control of MHC class II gene regulation.

  12. Implications of network structure on public health collaboratives.

    Science.gov (United States)

    Retrum, Jessica H; Chapman, Carrie L; Varda, Danielle M

    2013-10-01

    Interorganizational collaboration is an essential function of public health agencies. These partnerships form social networks that involve diverse types of partners and varying levels of interaction. Such collaborations are widely accepted and encouraged, yet very little comparative research exists on how public health partnerships develop and evolve, specifically in terms of how subsequent network structures are linked to outcomes. A systems science approach, that is, one that considers the interdependencies and nested features of networks, provides the appropriate methods to examine the complex nature of these networks. Applying Mays and Scutchfields's categorization of "structural signatures" (breadth, density, and centralization), this research examines how network structure influences the outcomes of public health collaboratives. Secondary data from the Program to Analyze, Record, and Track Networks to Enhance Relationships (www.partnertool.net) data set are analyzed. This data set consists of dyadic (N = 12,355), organizational (N = 2,486), and whole network (N = 99) data from public health collaborations around the United States. Network data are used to calculate structural signatures and weighted least squares regression is used to examine how network structures can predict selected intermediary outcomes (resource contributions, overall value and trust rankings, and outcomes) in public health collaboratives. Our findings suggest that network structure may have an influence on collaborative-related outcomes. The structural signature that had the most significant relationship to outcomes was density, with higher density indicating more positive outcomes. Also significant was the finding that more breadth creates new challenges such as difficulty in reaching consensus and creating ties with other members. However, assumptions that these structural components lead to improved outcomes for public health collaboratives may be slightly premature. Implications of

  13. DAMPING OF ELECTRON DENSITY STRUCTURES AND IMPLICATIONS FOR INTERSTELLAR SCINTILLATION

    International Nuclear Information System (INIS)

    Smith, K. W.; Terry, P. W.

    2011-01-01

    The forms of electron density structures in kinetic Alfven wave (KAW) turbulence are studied in connection with scintillation. The focus is on small scales L ∼ 10 8 -10 10 cm where the KAW regime is active in the interstellar medium, principally within turbulent H II regions. Scales at 10 times the ion gyroradius and smaller are inferred to dominate scintillation in the theory of Boldyrev et al. From numerical solutions of a decaying KAW turbulence model, structure morphology reveals two types of localized structures, filaments and sheets, and shows that they arise in different regimes of resistive and diffusive damping. Minimal resistive damping yields localized current filaments that form out of Gaussian-distributed initial conditions. When resistive damping is large relative to diffusive damping, sheet-like structures form. In the filamentary regime, each filament is associated with a non-localized magnetic and density structure, circularly symmetric in cross section. Density and magnetic fields have Gaussian statistics (as inferred from Gaussian-valued kurtosis) while density gradients are strongly non-Gaussian, more so than current. This enhancement of non-Gaussian statistics in a derivative field is expected since gradient operations enhance small-scale fluctuations. The enhancement of density gradient kurtosis over current kurtosis is not obvious, yet it suggests that modest density fluctuations may yield large scintillation events during pulsar signal propagation. In the sheet regime the same statistical observations hold, despite the absence of localized filamentary structures. Probability density functions are constructed from statistical ensembles in both regimes, showing clear formation of long, highly non-Gaussian tails.

  14. Results and implications of the EBR-II inherent safety demonstration tests

    International Nuclear Information System (INIS)

    Planchon, H.P.; Golden, G.H.; Sackett, J.I.; Mohr, D.; Chang, L.K.; Feldman, E.E.; Betten, P.R.

    1987-01-01

    On April 3, 1986 two milestone tests were conducted in Experimental Breeder Reactor-2 (EBR-II). The first test was a loss of flow without scram and the second was a loss of heat sink without scram. Both tests were initiated from 100% power and in both tests the reactor was shut down by natural processes, principally thermal expansion, without automatic scram, operator intervention or the help of special in-core devices. The temperature transients during the tests were mild, as predicted, and there was no damage to the core or reactor plant structures. In a general sense, therefore, the tests plus supporting analysis demonstrated the feasibility of inherent passive shutdown for undercooling accidents in metal-fueled LMRs. The results provide a technical basis for future experiments in EBR-II to demonstrate inherent safety for overpower accidents and provide data for validation of computer codes used for design and safety analysis of inherently safe reactor plants

  15. The Latent Symptom Structure of the Beck Depression Inventory-II in Outpatients with Major Depression

    Science.gov (United States)

    Quilty, Lena C.; Zhang, K. Anne; Bagby, R. Michael

    2010-01-01

    The Beck Depression Inventory-II (BDI-II) is a self-report instrument frequently used in clinical and research settings to assess depression severity. Although investigators have examined the factor structure of the BDI-II, a clear consensus on the best fitting model has not yet emerged, resulting in different recommendations regarding how to best…

  16. Solution structure of CXCL5--a novel chemokine and adipokine implicated in inflammation and obesity.

    Directory of Open Access Journals (Sweden)

    Krishna Mohan Sepuru

    Full Text Available The chemokine CXCL5 is selectively expressed in highly specialized cells such as epithelial type II cells in the lung and white adipose tissue macrophages in muscle, where it mediates diverse functions from combating microbial infections by regulating neutrophil trafficking to promoting obesity by inhibiting insulin signaling. Currently very little is known regarding the structural basis of how CXCL5 mediates its novel functions. Towards this missing knowledge, we have solved the solution structure of the CXCL5 dimer by NMR spectroscopy. CXCL5 is a member of a subset of seven CXCR2-activating chemokines (CAC that are characterized by the highly conserved ELR motif in the N-terminal tail. The structure shows that CXCL5 adopts the typical chemokine fold, but also reveals several distinct differences in the 30 s loop and N-terminal residues; not surprisingly, crosstalk between N-terminal and 30 s loop residues have been implicated as a major determinant of receptor activity. CAC function also involves binding to highly sulfated glycosaminoglycans (GAG, and the CXCL5 structure reveals a distinct distribution of positively charged residues, suggesting that differences in GAG interactions also influence function. The availability of the structure should now facilitate the design of experiments to better understand the molecular basis of various CXCL5 functions, and also serve as a template for the design of inhibitors for use in a clinical setting.

  17. Neuroprotective Effects and Mechanisms of Curcumin–Cu(II and –Zn(II Complexes Systems and Their Pharmacological Implications

    Directory of Open Access Journals (Sweden)

    Fa-Shun Yan

    2017-12-01

    Full Text Available Alzheimer’s disease (AD is the main form of dementia and has a steadily increasing prevalence. As both oxidative stress and metal homeostasis are involved in the pathogenesis of AD, it would be interesting to develop a dual function agent, targeting the two factors. Curcumin, a natural compound isolated from the rhizome of Curcuma longa, is an antioxidant and can also chelate metal ions. Whether the complexes of curcumin with metal ions possess neuroprotective effects has not been evaluated. Therefore, the present study was designed to investigate the protective effects of the complexes of curcumin with Cu(II or Zn(II on hydrogen peroxide (H2O2-induced injury and the underlying molecular mechanisms. The use of rat pheochromocytoma (PC12 cells, a widely used neuronal cell model system, was adopted. It was revealed that curcumin–Cu(II complexes systems possessed enhanced O2·–-scavenging activities compared to unchelated curcumin. In comparison with unchelated curcumin, the protective effects of curcumin–Cu(II complexes systems were stronger than curcumin–Zn(II system. Curcumin–Cu(II or –Zn(II complexes systems significantly enhanced the superoxide dismutase, catalase, and glutathione peroxidase activities and attenuated the increase of malondialdehyde levels and caspase-3 and caspase-9 activities, in a dose-dependent manner. The curcumin–Cu(II complex system with a 2:1 ratio exhibited the most significant effect. Further mechanistic study demonstrated that curcumin–Cu(II or –Zn(II complexes systems inhibited cell apoptosis via downregulating the nuclear factor κB (NF-κB pathway and upregulating Bcl-2/Bax pathway. In summary, the present study found that curcumin–Cu(II or –Zn(II complexes systems, especially the former, possess significant neuroprotective effects, which indicates the potential advantage of curcumin as a promising agent against AD and deserves further study.

  18. Neuroprotective Effects and Mechanisms of Curcumin-Cu(II) and -Zn(II) Complexes Systems and Their Pharmacological Implications.

    Science.gov (United States)

    Yan, Fa-Shun; Sun, Jian-Long; Xie, Wen-Hai; Shen, Liang; Ji, Hong-Fang

    2017-12-28

    Alzheimer's disease (AD) is the main form of dementia and has a steadily increasing prevalence. As both oxidative stress and metal homeostasis are involved in the pathogenesis of AD, it would be interesting to develop a dual function agent, targeting the two factors. Curcumin, a natural compound isolated from the rhizome of Curcuma longa , is an antioxidant and can also chelate metal ions. Whether the complexes of curcumin with metal ions possess neuroprotective effects has not been evaluated. Therefore, the present study was designed to investigate the protective effects of the complexes of curcumin with Cu(II) or Zn(II) on hydrogen peroxide (H₂O₂)-induced injury and the underlying molecular mechanisms. The use of rat pheochromocytoma (PC12) cells, a widely used neuronal cell model system, was adopted. It was revealed that curcumin-Cu(II) complexes systems possessed enhanced O₂ ·- -scavenging activities compared to unchelated curcumin. In comparison with unchelated curcumin, the protective effects of curcumin-Cu(II) complexes systems were stronger than curcumin-Zn(II) system. Curcumin-Cu(II) or -Zn(II) complexes systems significantly enhanced the superoxide dismutase, catalase, and glutathione peroxidase activities and attenuated the increase of malondialdehyde levels and caspase-3 and caspase-9 activities, in a dose-dependent manner. The curcumin-Cu(II) complex system with a 2:1 ratio exhibited the most significant effect. Further mechanistic study demonstrated that curcumin-Cu(II) or -Zn(II) complexes systems inhibited cell apoptosis via downregulating the nuclear factor κB (NF-κB) pathway and upregulating Bcl-2/Bax pathway. In summary, the present study found that curcumin-Cu(II) or -Zn(II) complexes systems, especially the former, possess significant neuroprotective effects, which indicates the potential advantage of curcumin as a promising agent against AD and deserves further study.

  19. Synthesis and structural characterisation of iron(II) and copper(II) diphosphates containing flattened metal oxotetrahedra

    Energy Technology Data Exchange (ETDEWEB)

    Keates, Adam C. [School of Chemistry, University of Southampton, Southampton, Hampshire SO17 1B,. UK (United Kingdom); Wang, Qianlong [Department of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY (United Kingdom); Weller, Mark T., E-mail: m.t.weller@bath.ac.uk [Department of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY (United Kingdom)

    2014-02-15

    Single crystal and bulk polycrystalline forms of K{sub 2}MP{sub 2}O{sub 7} (M=Fe(II), Cu(II)) have been synthesised and their structures determined from single crystal X-ray diffraction data. Both compounds crystallize in the tetragonal system, space group P-42{sub 1}m. Their structures are formed from infinite sheets of linked oxopolyhedra of the stoichiometry [MP{sub 2}O{sub 7}]{sup 2−} with potassium cations situated between the layers. The MO{sub 4} tetrahedra share oxygen atoms with [P{sub 2}O{sub 7}]{sup 4−} diphosphate groups and the potassium ions have KO{sub 8} square prismatic geometry. In both compounds the M(II) centre has an unusual strongly flattened, tetrahedral coordination to oxygen, as a result of the Jahn–Teller (JT) effect for the high spin d{sup 6} Fe(II) and p-orbital mixing or a second order JT effect for d{sup 9} Cu(II) centres in four fold coordination. The uncommon transition metal ion environments found in these materials are reflected in their optical absorption spectra and magnetism data. - Graphical abstract: The structures of the tetragonal polymorphs of K{sub 2}MP{sub 2}O{sub 7}, M=Cu(II), Fe(II), consist of infinite sheets of stoichiometry [MP{sub 2}O{sub 7}]{sup 2−}, formed from linked pyrophosphate groups and MO{sub 4} tetrahedra, separated by potassium ions. In both compounds the unusual tetrahedral coordination of the M(II) centre is strongly flattened as a result of Jahn–Teller (JT) effects for high spin, d{sup 6} Fe(II) and p-orbital mixing and second-order JT effects for d{sup 9} Cu(II). Display Omitted - Highlights: • Tetrahedral copper and iron(II) coordinated by oxygen. • New layered phosphate structure. • Jahn–Teller and d{sup 10} distorted coordinations.

  20. The Taxonomy of Blue Amorphous Galaxies. II. Structure and Evolution

    Science.gov (United States)

    Marlowe, Amanda T.; Meurer, Gerhardt R.; Heckman, Timothy M.

    1999-09-01

    Dwarf galaxies play an important role in our understanding of galaxy formation and evolution, and starbursts are believed to affect the structure and evolution of dwarf galaxies strongly. We have therefore embarked on a systematic study of 12 of the nearest dwarf galaxies thought to be undergoing bursts of star formation. These were selected primarily by their morphological type (blue ``amorphous'' galaxies). We show that these blue amorphous galaxies are not physically distinguishable from dwarfs selected as starbursting by other methods, such as blue compact dwarfs (BCDs) and H II galaxies. All these classes exhibit surface brightness profiles that are exponential in the outer regions (r>~1.5re) but often have a predominantly central blue excess, suggesting a young burst in an older, redder galaxy. Typically, the starbursting ``cores'' are young (~107-108 yr) events compared to the older (~109-1010 yr) underlying galaxy (the ``envelope''). The ratio of the core to envelope in blue light ranges from essentially zero to about 2. These starbursts are therefore modest events involving only a few percent of the stellar mass. The envelopes have surface brightnesses that are much higher than typical dwarf irregular (dI) galaxies, so it is unlikely that there is a straightforward evolutionary relation between typical dIs and dwarf starburst galaxies. Instead we suggest that amorphous galaxies may repeatedly cycle through starburst and quiescent phases, corresponding to the galaxies with strong and weak/absent cores, respectively. Once amorphous galaxies use up the available gas (either through star formation or galactic winds) so that star formation is shut off, the faded remnants would strongly resemble dwarf elliptical galaxies. However, in the current cosmological epoch, this is evidently a slow process that is the aftermath of a series of many weak, recurring bursts. Present-day dE's must have experienced more rapid and intense evolution than this in the distant past.

  1. Crystal structures of salicylideneguanylhydrazinium chloride and its copper(II) and cobalt(III) chloride complexes

    International Nuclear Information System (INIS)

    Chumakov, Yu. M.; Tsapkov, V. I.; Bocelli, G.; Antosyak, B. Ya.; Shova, S. G.; Gulea, A. P.

    2006-01-01

    The crystal structures of salicylideneguanylhydrazinium chloride hydrate hemiethanol solvate (I), salicylideneguanylhydrazinium trichloroaquacuprate(II) (II), and bis(salicylideneguanylhydrazino)cobalt(III) chloride trihydrate (III) are determined using X-ray diffraction. The structures of compounds I, II, and III are solved by direct methods and refined using the least-squares procedure in the anisotropic approximation for the non-hydrogen atoms to the final factors R = 0.0597, 0.0212, and 0.0283, respectively. In the structure of compound I, the monoprotonated molecules and chlorine ions linked by hydrogen bonds form layers aligned parallel to the (010) plane. In the structure of compound II, the salicylaldehyde guanylhydrazone cations and polymer chains consisting of trichloroaquacuprate(II) anions are joined by an extended three-dimensional network of hydrogen bonds. In the structure of compound III, the [Co(LH) 2 ] + cations, chloride ions, and molecules of crystallization water are linked together by a similar network

  2. New Mn(II, Ni(II, Cd(II, Pb(II complexes with 2-methylbenzimidazole and other ligands. Synthesis, spectroscopic characterization, crystal structure, magnetic susceptibility and biological activity studies

    Directory of Open Access Journals (Sweden)

    Shayma A. Shaker

    2016-11-01

    Full Text Available Synthesis and characterization of Mn(II, Ni(II, Cd(II and Pb(II mixed ligand complexes of 2-methylbenzimidazole with other ligands have been reported. The structure of the ligands and their complexes was investigated using elemental analysis, IR, UV–Vis, (1H, 13C NMR spectroscopy, molar conductivity and magnetic susceptibility measurements. In all the studies of complexes, the 2-methylbenzimidazole behaves as a neutral monodentate ligand which is coordinated with the metal ions through the N atom. While benzotriazole behaves as a neutral bidentate ligand which is coordinated with the Ni(II ion through the two N atoms. Moreover, the N-acetylglycine behaves as a bidentate ligand which is coordinated with the Mn(II, Ni(II and Pb(II ions through the N atom and the terminal carboxyl oxygen atom. The magnetic and spectral data indicate the tetrahedral geometry for Mn(II complex, irregular tetrahedral geometry for Pb(II complex and octahedral geometry for Ni(II complex. The X-ray single crystal diffraction method was used to confirm a centrosymmetric dinuclear Cd(II complex as each two metal ions are linked by a pair of thiocyanate N = S bridge. Two 2-methylbenzimidazole N-atom donors and one terminal thiocyanate N atom complete a highly distorted square pyramid geometry around the Cd atom. Besides, different cell types were used to determine the inhibitory effect of Mn(II, Ni(II, Cd(II and Pb(II complexes on cell growth using MTT assay. Cd(II complex showed cytotoxic effect on various types of cancer cell lines with different EC50 values.

  3. Metal Matrix Composite Enchanced Aluminum Structures, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — The proposed research pursues a path for reducing structural weight, increasing structural performance, and reducing fabrication cost while also minimizing...

  4. Syntheses, structures and luminescence behaviour of some zinc(II ...

    Indian Academy of Sciences (India)

    2, the zinc(II) centre is bound by four N atoms of the tailored Schiff base L2 and two O atoms of the chelated acetate. .... determination parameters for 1 and 2 is given in table 1. 3. Results ..... Shields G P, Taylor R, Towler M and van de Streek J.

  5. Synthesis and structure of copper(II) complexes: Potential cyanide ...

    Indian Academy of Sciences (India)

    easy accessibility to Cu(I), Cu(II) and Cu(III) oxidation states.3,20–38 ... erty to oxidize primary alcohol to aldehyde since they are potential N,O ... Electronic spectra were recorded on a. Shimadzu .... the appropriate temperature 37. ◦. C for 24h.

  6. Spin–Orbit TDDFT Electronic Structure of Diplatinum(II,II) Complexes

    Czech Academy of Sciences Publication Activity Database

    Záliš, Stanislav; Lam, Y.; Ch.; Gray, H. B.; Vlček, Antonín

    2015-01-01

    Roč. 54, č. 7 (2015), s. 3491-3500 ISSN 0020-1669 R&D Projects: GA MŠk LH13015 Institutional support: RVO:61388955 Keywords : BINUCLEAR PLATINUM(II) PHOTOCHEMISTRY * DENSITY-FUNCTIONAL THEORY * SPECTROSCOPIC PROPERTIES Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.820, year: 2015

  7. Copper(II) and palladium(II) complexes with tridentate NSO donor Schiff base ligand: Synthesis, characterization and structures

    Science.gov (United States)

    Kumar, Sujit Baran; Solanki, Ankita; Kundu, Suman

    2017-09-01

    Mononuclear copper(II) complex [CuL2] and palladium(II) complexes [Pd(X)L] where X = benzoate(bz) or salicylate(sal) and HL = 2-(methylthio)phenylimino)methyl)phenol, a Schiff base ligand with NSO coordination sites have been synthesized and characterized by microanalyses, IR, UV-Visible spectra, conductivity measurement and magnetic studies. Crystal structures of all the complexes have been solved by single crystal X-ray diffraction studies and showed that there are two molecules in a unit cell in the [CuL2] complex - one molecule has square planar geometry whereas second molecule has distorted square pyramidal geometry and palladium(II) complexes have distorted square planar geometry.

  8. Structure of a forested urban park: implications for strategic management.

    Science.gov (United States)

    Millward, Andrew A; Sabir, Senna

    2010-11-01

    Informed management of urban parks can provide optimal conditions for tree establishment and growth and thus maximize the ecological and aesthetic benefits that trees provide. This study assesses the structure, and its implications for function, of the urban forest in Allan Gardens, a 6.1 ha downtown park in the City of Toronto, Canada, using the Street Tree Resource Analysis Tool for Urban Forest Managers (STRATUM). Our goal is to present a framework for collection and analysis of baseline data that can inform a management strategy that would serve to protect and enhance this significant natural asset. We found that Allan Garden's tree population, while species rich (43), is dominated by maple (Acer spp.) (48% of all park trees), making it reliant on very few species for the majority of its ecological and aesthetic benefits and raising disease and pest-related concerns. Age profiles (using size as a proxy) showed a dominance of older trees with an inadequate number of individuals in the young to early middle age cohort necessary for short- to medium-term replacement. Because leaf area represents the single-most important contributor to urban tree benefits modelling, we calculated it separately for every park tree, using hemispheric photography, to document current canopy condition. These empirical measurements were lower than estimates produced by STRATUM, especially when trees were in decline and lacked full canopies, highlighting the importance of individual tree condition in determining leaf area and hence overall forest benefits. Stewardship of natural spaces within cities demands access to accurate and timely resource-specific data. Our work provides an uncomplicated approach to the acquisition and interpretation of these data in the context of a forested urban park. Copyright 2010 Elsevier Ltd. All rights reserved.

  9. Structure and Chromosomal Organization of Yeast Genes Regulated by Topoisomerase II.

    Science.gov (United States)

    Joshi, Ricky S; Nikolaou, Christoforos; Roca, Joaquim

    2018-01-03

    Cellular DNA topoisomerases (topo I and topo II) are highly conserved enzymes that regulate the topology of DNA during normal genome transactions, such as DNA transcription and replication. In budding yeast, topo I is dispensable whereas topo II is essential, suggesting fundamental and exclusive roles for topo II, which might include the functions of the topo IIa and topo IIb isoforms found in mammalian cells. In this review, we discuss major findings of the structure and chromosomal organization of genes regulated by topo II in budding yeast. Experimental data was derived from short (10 min) and long term (120 min) responses to topo II inactivation in top-2 ts mutants. First, we discuss how short term responses reveal a subset of yeast genes that are regulated by topo II depending on their promoter architecture. These short term responses also uncovered topo II regulation of transcription across multi-gene clusters, plausibly by common DNA topology management. Finally, we examine the effects of deactivated topo II on the elongation of RNA transcripts. Each study provides an insight into the particular chromatin structure that interacts with the activity of topo II. These findings are of notable clinical interest as numerous anti-cancer therapies interfere with topo II activity.

  10. Synthesis, crystal structures and properties of new homoleptic Ni(II)/Pd(II) β-oxodithioester chelates

    Science.gov (United States)

    Yadav, Chote L.; Manar, Krishna K.; Yadav, Manoj K.; Tiwari, Neeraj; Singh, Rakesh K.; Drew, Michael G. B.; Singh, Nanhai

    2018-05-01

    Six new cis-chelate complexes, [M(L)2] (L = methyl-3-hydroxy-3-(furyl)-2-propenedithioate L1, M = Ni(II) 1, Pd(II) 4; methyl-3-hydroxy-3-(thiophenyl)-2-propenedithioate L2, M = Ni(II) 2, Pd(II) 5 and methyl-3-hydroxy-3-(phenyl)-2-propenedithioate L3, M = Ni(II) 3, Pd(II) 6 have been prepared and characterized by elemental analyses, spectroscopy (IR, UV-Vis., 1H and 13C{1H} NMR). The structures of 2-6 have been revealed by X-ray crystallography. In all the crystal structures, the metal has four-coordinate slightly distorted square planar geometry with a cis-configuration of the ligands. Anti-leishmanial properties of the complexes have been studied; 2, 3 and 6 showed potential anti-promastigote and anti-amastigote activities with IC50 values of 1.70 ± 0.50, 1.62 ± 0.19, 9.20 ± 2.16 μg/mL and IC50 2.50 ± 0.10, 2.05 ± 0.40, 12.84 ± 3.46 μg/mL respectively. Cytotoxicity assays on these complexes showed toxicity on the promastigotes but less toxicity against RAW 264.7 cell lines at different concentrations. Palladium complexes 4, 5 and 6 show luminescent characteristics in CH2Cl2 solution at room temperature. Complexes 1-6 are weakly conducting (σrt = 10-4-10-6 S cm-1, Ea = 0.19-1.13 eV) but show semiconducting behavior in the solid phase.

  11. Syntheses, crystal structures and spectroscopic properties of copper(II)-tetracyanometallate(II) complexes with nicotinamide and isonicotinamide ligands

    Science.gov (United States)

    Sayın, Elvan; Kürkçüoğlu, Güneş Süheyla; Yeşilel, Okan Zafer; Hökelek, Tuncer

    2015-09-01

    Four new one dimensional (1D) cyanide complexes, namely {[Cu(NH3)4(μ-na)][M‧(CN)4]}n and {[Cu(NH3)2(ina)2M‧(μ-CN)2(CN)2]}n (M‧(II) = Pd (1 and 3) or Pt (2 and 4), na:nicotinamide and ina:isonicotinamide) have been synthesized and characterized by elemental, spectral (FT-IR and Raman), and thermal (TG, DTG and DTA) analyses. The crystal structures of complexes 1-3 have been determined by single crystal X-ray diffraction technique. In complexes 1 and 2, na ligand is coordinated to the adjacent Cu(II) ions as a bridging ligand, giving rise to 1D linear cationic chain and the [M‧(CN)4]2- anionic complex acts as a counter ion. Complexes 3 and 4 are also 1D linear chain in which two cyanide ligands bridged neighboring M‧(II) and Cu(II) ions, while ina ligand is coordinated Cu(II) ion through nitrogen atom of pyridine ring. In the complexes, the Cu(II) ions adopt distorted octahedral geometries, while M‧(II) ions are four coordinated with four carbon atoms from cyanide ligands in square-planar geometries. The adjacent chains are further stacked through intermolecular hydrogen bond, Nsbnd Hṡṡṡπ, Csbnd H⋯M‧ and M‧⋯π interactions to form 3D supramolecular networks. Vibration assignments are given for all the observed bands. In addition, thermal stabilities of the compounds are also discussed.

  12. New Cu (II), Co(II) and Ni(II) complexes of chalcone derivatives: Synthesis, X-ray crystal structure, electrochemical properties and DFT computational studies

    Science.gov (United States)

    Tabti, Salima; Djedouani, Amel; Aggoun, Djouhra; Warad, Ismail; Rahmouni, Samra; Romdhane, Samir; Fouzi, Hosni

    2018-03-01

    The reaction of nickel(II), copper(II) and cobalt(II) with 4-hydroxy-3-[(2E)-3-(1H-indol-3-yl)prop-2-enoyl]-6-methyl-2H-pyran-2-one (HL) leads to a series of new complexes: Ni(L)2(NH3), Cu(L)2(DMF)2 and Co(L)2(H2O). The crystal structure of the Cu(L)2(DMF)2 complex have been determined by X-ray diffraction methods. The Cu(II) lying on an inversion centre is coordinated to six oxygen atoms forming an octahedral elongated. Additionally, the electrochemical behavior of the metal complexes were investigated by cyclic voltammetry at a glassy carbon electrode (GC) in CH3CN solutions, showing the quasi-reversible redox process ascribed to the reduction of the MII/MI couples. The X-ray single crystal structure data of the complex was matched excellently with the optimized monomer structure of the desired compound; Hirschfeld surface analysis supported the packed crystal lattice 3D network intermolecular forces. HOMO/LUMO energy level and the global reactivity descriptors quantum parameters are also calculated. The electrophilic and nucleophilic potions in the complex surface are theoretically evaluated by molecular electrostatic potential and Mulliken atomic charges analysis.

  13. New manganese (II) structures derived from 2,6-dichlorobenzoic acid: Syntheses, crystal structures and magnetism

    International Nuclear Information System (INIS)

    Esteves, D.; Tedesco, J.C.D.; Pedro, S.S.; Cruz, C.; Reis, M.S.; Brandão, P.

    2014-01-01

    One novel coordination polymer [Mn 2 (μ-2,6-DCBA) 3 (μ 2 -CH 3 CO 2 ) 2 (2H 2 O)]·2H 2 O (2,6-DCBA = 2,6-dichlorobenzoato) (compound 1) has been synthesized by self-assembly of bridging ligand 2,6-dichlorobenzoic acid and manganese acetate tetrahydrate. Single crystal X-ray diffraction analysis reveals that this compound crystallizes in space group P2 1 /c with a = 10.1547(7), b = 24.5829(2), c = 12.6606(2) Å, β = 93.707(3), V = 3153.9(3) Å 3 and Z = 4. The Mn(II) ions are connected by 2,6-DCBA and acetate group in μ-bridging mode to form 1D chains. Two water molecules are in the inter-layer space forming strong hydrogen bonds originating 2D layer structure. The preparation of this compound is very sensitive to the synthesis conditions, mainly to the solution pH and solvent yielding other two compounds 2 and 3. In compound 1 Mn(II) atoms in octahedral coordination are arranged in a zig–zag chain, with a trimeric structure repeated periodically along the chain, giving two exchange parameters: J 1 related to a syn–syn bond; and J 2 related to a bond of type anti–anti. A theoretical model was developed and then fitted to the magnetic susceptibility data, revealing an antiferromagnetic arrangement along the chain

  14. Syntheses, Crystal Structures and Thermal Behaviors of Two Supramolecular Salamo-Type Cobalt(II and Zinc(II Complexes

    Directory of Open Access Journals (Sweden)

    Gang Li

    2017-07-01

    Full Text Available This paper reports the syntheses of two new complexes, [Co(L1(H2O2] (1 and [{Zn(L2(μ-OAcZn(n-PrOH}2] (2, from asymmetric halogen-substituted Salamo-type ligands H2L1 and H3L2, respectively. Investigation of the crystal structure of complex 1 reveals that the complex includes one Co(II ion, one (L12− unit and two coordinated water molecules. Complex 1 shows slightly distorted octahedral coordination geometry, forming an infinite 2D supramolecular structure by intermolecular hydrogen bond and π–π stacking interactions. Complex 2 contains four Zn(IIions, two completely deprotonated (L23− moieties, two coordinated μ-OAc− ions and n-propanol molecules. The Zn(II ions in complex 2 display slightly distorted trigonal bipyramidal or square pyramidal geometries.

  15. Crystal structure of bis(N,N,N′,N′-tetramethylguanidinium tetrachloridocuprate(II

    Directory of Open Access Journals (Sweden)

    Mamadou Ndiaye

    2016-07-01

    Full Text Available In the structure of the title salt, (C5H14N32[CuCl4], the CuII atom in the anion lies on a twofold rotation axis. The tetrachloridocuprate(II anion adopts a flattened tetrahedral coordination environment and interacts electrostatically with the tetramethylguanidinium cation. The crystal packing is additionally consolidated through N—H...Cl and C—H...Cl hydrogen bonds, resulting in a three-dimensional network structure.

  16. Reflexive Aero Structures for Enhanced Survivability, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — Cornerstone Research Group Inc. (CRG) will develop an advanced reflexive structure technology system to increase the survivability of future systems constructed of...

  17. Refractory Coated/Lined Low Density Structures, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — This project addresses the development of refractory coated or lined low density structures applicable for advanced future propulsion system technologies. The...

  18. Dissociation behavior of methane--ethane mixed gas hydrate coexisting structures I and II.

    Science.gov (United States)

    Kida, Masato; Jin, Yusuke; Takahashi, Nobuo; Nagao, Jiro; Narita, Hideo

    2010-09-09

    Dissociation behavior of methane-ethane mixed gas hydrate coexisting structures I and II at constant temperatures less than 223 K was studied with use of powder X-ray diffraction and solid-state (13)C NMR techniques. The diffraction patterns at temperatures less than 203 K showed both structures I and II simultaneously convert to Ih during the dissociation, but the diffraction pattern at temperatures greater than 208 K showed different dissociation behavior between structures I and II. Although the diffraction peaks from structure II decreased during measurement at constant temperatures greater than 208 K, those from structure I increased at the initial step of dissociation and then disappeared. This anomalous behavior of the methane-ethane mixed gas hydrate coexisting structures I and II was examined by using the (13)C NMR technique. The (13)C NMR spectra revealed that the anomalous behavior results from the formation of ethane-rich structure I. The structure I hydrate formation was associated with the dissociation rate of the initial methane-ethane mixed gas hydrate.

  19. Crystal structure of the sweet-tasting protein thaumatin II at 1.27 A

    International Nuclear Information System (INIS)

    Masuda, Tetsuya; Ohta, Keisuke; Tani, Fumito; Mikami, Bunzo; Kitabatake, Naofumi

    2011-01-01

    Highlights: → X-ray crystallographic structure of sweet-tasting protein, thaumatin II, was determined at a resolution of 1.27 A. → The overall structure of thaumatin II is similar to that of thaumatin I, but a slight shift of the Cα atom of G96 in thaumatin II was observed. → The side chain of two critical residues, 67 and 82, for sweetness was modeled in two alternative conformations. → The flexibility and fluctuation of side chains at 67 and 82 seems to be suitable for interaction of thaumatin molecules with sweet receptors. -- Abstract: Thaumatin, an intensely sweet-tasting protein, elicits a sweet taste sensation at 50 nM. Here the X-ray crystallographic structure of one of its variants, thaumatin II, was determined at a resolution of 1.27 A. Overall structure of thaumatin II is similar to thaumatin I, but a slight shift of the Cα atom of G96 in thaumatin II was observed. Furthermore, the side chain of residue 67 in thaumatin II is highly disordered. Since residue 67 is one of two residues critical to the sweetness of thaumatin, the present results suggested that the critical positive charges at positions 67 and 82 are disordered and the flexibility and fluctuation of these side chains would be suitable for interaction of thaumatin molecules with sweet receptors.

  20. Crystal structure of the sweet-tasting protein thaumatin II at 1.27 A

    Energy Technology Data Exchange (ETDEWEB)

    Masuda, Tetsuya, E-mail: t2masuda@kais.kyoto-u.ac.jp [Division of Food Science and Biotechnology, Graduate School of Agriculture, Kyoto University, Uji, Kyoto 611-0011 (Japan); Department Natural Resources, Graduate School of Global Environmental Studies, Kyoto University, Uji, Kyoto 611-0011 (Japan); Ohta, Keisuke; Tani, Fumito [Division of Food Science and Biotechnology, Graduate School of Agriculture, Kyoto University, Uji, Kyoto 611-0011 (Japan); Department Natural Resources, Graduate School of Global Environmental Studies, Kyoto University, Uji, Kyoto 611-0011 (Japan); Mikami, Bunzo [Division of Applied Life Sciences, Graduate School of Agriculture, Kyoto University, Uji, Kyoto 611-0011 (Japan); Kitabatake, Naofumi [Division of Food Science and Biotechnology, Graduate School of Agriculture, Kyoto University, Uji, Kyoto 611-0011 (Japan); Department Natural Resources, Graduate School of Global Environmental Studies, Kyoto University, Uji, Kyoto 611-0011 (Japan)

    2011-07-08

    Highlights: {yields} X-ray crystallographic structure of sweet-tasting protein, thaumatin II, was determined at a resolution of 1.27 A. {yields} The overall structure of thaumatin II is similar to that of thaumatin I, but a slight shift of the C{alpha} atom of G96 in thaumatin II was observed. {yields} The side chain of two critical residues, 67 and 82, for sweetness was modeled in two alternative conformations. {yields} The flexibility and fluctuation of side chains at 67 and 82 seems to be suitable for interaction of thaumatin molecules with sweet receptors. -- Abstract: Thaumatin, an intensely sweet-tasting protein, elicits a sweet taste sensation at 50 nM. Here the X-ray crystallographic structure of one of its variants, thaumatin II, was determined at a resolution of 1.27 A. Overall structure of thaumatin II is similar to thaumatin I, but a slight shift of the C{alpha} atom of G96 in thaumatin II was observed. Furthermore, the side chain of residue 67 in thaumatin II is highly disordered. Since residue 67 is one of two residues critical to the sweetness of thaumatin, the present results suggested that the critical positive charges at positions 67 and 82 are disordered and the flexibility and fluctuation of these side chains would be suitable for interaction of thaumatin molecules with sweet receptors.

  1. Surface Structures Formed by a Copper(II Complex of Alkyl-Derivatized Indigo

    Directory of Open Access Journals (Sweden)

    Akinori Honda

    2016-10-01

    Full Text Available Assembled structures of dyes have great influence on their coloring function. For example, metal ions added in the dyeing process are known to prevent fading of color. Thus, we have investigated the influence of an addition of copper(II ion on the surface structure of alkyl-derivatized indigo. Scanning tunneling microscope (STM analysis revealed that the copper(II complexes of indigo formed orderly lamellar structures on a HOPG substrate. These lamellar structures of the complexes are found to be more stable than those of alkyl-derivatized indigos alone. Furthermore, 2D chirality was observed.

  2. Physics implications of flat directions in free fermionic superstring models. II. Renormalization group analysis

    International Nuclear Information System (INIS)

    Cleaver, G.; Cvetic, M.; Everett, L.; Langacker, P.; Wang, J.; Espinosa, J.R.; Everett, L.

    1999-01-01

    We continue the investigation of the physics implications of a class of flat directions for a prototype quasi-realistic free fermionic string model (CHL5), building upon the results of a previous paper in which the complete mass spectrum and effective trilinear couplings of the observable sector were calculated to all orders in the superpotential. We introduce soft supersymmetry breaking mass parameters into the model, and investigate the gauge symmetry breaking patterns and the renormalization group analysis for two representative flat directions, which leave an additional U(1) ' as well as the SM gauge group unbroken at the string scale. We study symmetry breaking patterns that lead to a phenomenologically acceptable Z-Z ' hierarchy, M Z ' ∼O(1 TeV) and 10 12 GeV for electroweak and intermediate scale U(1) ' symmetry breaking, respectively, and the associated mass spectra after electroweak symmetry breaking. The fermion mass spectrum exhibits unrealistic features, including massless exotic fermions, but has an interesting d-quark hierarchy and associated CKM matrix in one case. There are (some) non-canonical effective μ terms, which lead to a non-minimal Higgs sector with more than two Higgs doublets involved in the symmetry breaking, and a rich structure of Higgs particles, charginos, and neutralinos, some of which, however, are massless or ultralight. In the electroweak scale cases the scale of supersymmetry breaking is set by the Z ' mass, with the sparticle masses in the several TeV range. copyright 1999 The American Physical Society

  3. Molecular structure and DFT investigations on new cobalt(II ...

    Indian Academy of Sciences (India)

    tion process was demonstrated.9 Late-transition metals, especially Ni, Pd ..... in table S2 (Supplementary Information). Most of the ... to molecular system because of atomic charges affect ... structure, acidity–basicity behavior and other proper-.

  4. Poverty and Family Structure - Phase II | IDRC - International ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    Understanding the dynamics of change in family structure is critical in poverty diagnosis, ... And, how could public social security be conceived to protect the most vulnerable? ... IDRC invites applications for the IDRC Research Awards 2019.

  5. Structural Integrity Inspection and Visualization System, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — Based on the successful feasibility demonstration in Phase I, Physical Optics Corporation (POC) proposes to continue the development of a novel Structural Integrity...

  6. New Analysis and Theory of Deployable Folded Structures, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — A recently developed mathematical folding theory has great value for deployable space structures and in situ manufacture of large beams, panels and cylinders. The...

  7. Syntheses, structures and properties of two dinuclear mercury(II ...

    Indian Academy of Sciences (India)

    MS received 8 August 2013; revised 9 December 2013; accepted 22 ... Structures of both the compounds are solved by X-ray diffraction measurements. ... Elemental analyses (carbon, hydrogen and nitrogen) ..... Verschoor G C 1984 J. Chem.

  8. Quantifiable and Reliable Structural Health Management Systems, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — Under Project Constellation, NASA is developing a new generation of spacecraft for human spaceflight. A significant percentage of the structures used in these...

  9. Rational assembly of Pb(II)/Cd(II)/Mn(II) coordination polymers based on flexible V-shaped dicarboxylate ligand: Syntheses, helical structures and properties

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Gao-Shan [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Liu, Chong-Bo, E-mail: cbliu@nchu.edu.cn [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China); School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332 (United States); Liu, Hong [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Robbins, Julianne; Zhang, Z. John [School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332 (United States); Yin, Hong-Shan [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Wen, Hui-Liang [State Key Laboratory of Food Science and Technology, Nanchang University, Nanchang 330047 (China); Wang, Yu-Hua [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China)

    2015-05-15

    Six new coordination polymers, namely, [Pb(L)(H{sub 2}O)] (1), [Pb(L)(phen)] (2), [Pb{sub 2}(L){sub 2}(4,4′-bipy){sub 0.5}] (3), [Cd(L)(phen)] (4), [Cd(L)(4,4′-bipy)]·H{sub 2}O (5) and [Mn(L)(4,4′-bipy)]·H{sub 2}O (6) have been synthesized by the hydrothermal reaction of 2,2′-[hexafluoroisopropylidenebis(p-phenyleneoxy)]diacetic acid (H{sub 2}L) with Pb(II)/Cd(II)/Mn(II) in the presence of ancillary ligands 4,4′-bipyridine (4,4′-bipy) or 1,10-phenanthroline (phen). Complexes 1 and 4–6 exhibit 2-D structures, and complexes 2–3 display 3-D frameworks, of which L{sup 2−} ligands join metal ions to single-stranded helical chains of 1, 3–6 and double-stranded helical chains of 2. Complexes 2 and 3 also contain double-stranded Metal–O helices. Topology analysis reveals that complexes 1 and 4 both represent 4-connected sql net, 2 represents 6-connected pcu net, 3 exhibits a novel (3,12)-connected net, while 5 and 6 display (3,5)-connected gek1 net. The six complexes exhibit two kinds of inorganic–organic connectivities: I{sup 0}O{sup 2} for 1, 4–6, and I{sup 1}O{sup 2} for 2–3. The photoluminescent properties of 4–5 and the magnetic properties of 6 have been investigated. - Graphical abstract: Six new Pb(II)/Cd(II)/Mn(II) coordination polymers with helical structures based on flexible V-shaped dicarboxylate ligand have been synthesized and structurally characterized. Photoluminescent and magnetic properties have been investigated. - Highlights: • Six novel M(II) coordination polymers with 2,2′-[hexafluoroisopropylidenebis(p-phenyleneoxy)]diacetic acid and N-donor ligands. • Complexes 1–6 show diverse intriguing helical characters. • The luminescent properties of complexes 1–5 were investigated. • Complex 6 shows antiferromagnetic coupling.

  10. Crystal structures of copper(II) chloride, copper(II) bromide, and copper(II) nitrate complexes with pyridine-2-carbaldehyde thiosemicarbazone

    Science.gov (United States)

    Chumakov, Yu. M.; Tsapkov, V. I.; Jeanneau, E.; Bairac, N. N.; Bocelli, G.; Poirier, D.; Roy, J.; Gulea, A. P.

    2008-09-01

    The crystal structures of chloro-(2-formylpyridinethiosemicarbazono)copper dimethyl sulfoxide solvate ( I), bromo-(2-formylpyridinethiosemicarbazono)copper ( II), and (2-formylpyridinethiosemicarbazono)copper(II) nitrate dimethyl sulfoxide solvate ( III) are determined using X-ray diffraction. In the crystals, complexes I and II form centrosymmetric dimers in which the thiosemicarbazone sulfur atom serves as a bridge and occupies the fifth coordination site of the copper atom of the neighboring complex related to the initial complex through the center of symmetry. In both cases, the coordination polyhedron of the complexing ion is a distorted tetragonal bipyramid. Complex III in the crystal structure forms polymer chains in which the copper atom of one complex forms the coordination bond with the thicarbamide nitrogen atom of the neighboring complex. In this structure, the coordination polyhedron of the central atom is an elongated tetragonal bipyramid. It is established that complexes I III at a concentration of 10-5 mol/l selectively inhibit the growth of 60 to 90 percent of the cancer tumor cells of the human myeloid leukemia (HL-60).

  11. Crystal structures of copper(II) chloride, copper(II) bromide, and copper(II) nitrate complexes with pyridine-2-carbaldehyde thiosemicarbazone

    International Nuclear Information System (INIS)

    Chumakov, Yu. M.; Tsapkov, V. I.; Jeanneau, E.; Bairac, N. N.; Bocelli, G.; Poirier, D.; Roy, J.; Gulea, A. P.

    2008-01-01

    The crystal structures of chloro-(2-formylpyridinethiosemicarbazono)copper dimethyl sulfoxide solvate (I), bromo-(2-formylpyridinethiosemicarbazono)copper (II), and (2-formylpyridinethiosemicarbazono)copper(II) nitrate dimethyl sulfoxide solvate (III) are determined using X-ray diffraction. In the crystals, complexes I and II form centrosymmetric dimers in which the thiosemicarbazone sulfur atom serves as a bridge and occupies the fifth coordination site of the copper atom of the neighboring complex related to the initial complex through the center of symmetry. In both cases, the coordination polyhedron of the complexing ion is a distorted tetragonal bipyramid. Complex III in the crystal structure forms polymer chains in which the copper atom of one complex forms the coordination bond with the thicarbamide nitrogen atom of the neighboring complex. In this structure, the coordination polyhedron of the central atom is an elongated tetragonal bipyramid. It is established that complexes I-III at a concentration of 10 -5 mol/l selectively inhibit the growth of 60 to 90 percent of the cancer tumor cells of the human myeloid leukemia (HL-60).

  12. Crystal structures of copper(II) chloride, copper(II) bromide, and copper(II) nitrate complexes with pyridine-2-carbaldehyde thiosemicarbazone

    Energy Technology Data Exchange (ETDEWEB)

    Chumakov, Yu. M., E-mail: chumakov.xray@phys.asm.md [Academy of Sciences of Moldova, Institute of Applied Physics (Moldova, Republic of); Tsapkov, V. I. [State University of Moldova (Moldova, Republic of); Jeanneau, E. [Universite Claude Bernard, Laboratoire des Multimateriaux et Interfaces (France); Bairac, N. N. [State University of Moldova (Moldova, Republic of); Bocelli, G. [National Research Council (IMEM-CNR), Institute of Materials for Electronics and Magnetism (Italy); Poirier, D.; Roy, J. [Centre Hospitalier Universitaire de Quebec (CHUQ) (Canada); Gulea, A. P. [State University of Moldova (Moldova, Republic of)

    2008-09-15

    The crystal structures of chloro-(2-formylpyridinethiosemicarbazono)copper dimethyl sulfoxide solvate (I), bromo-(2-formylpyridinethiosemicarbazono)copper (II), and (2-formylpyridinethiosemicarbazono)copper(II) nitrate dimethyl sulfoxide solvate (III) are determined using X-ray diffraction. In the crystals, complexes I and II form centrosymmetric dimers in which the thiosemicarbazone sulfur atom serves as a bridge and occupies the fifth coordination site of the copper atom of the neighboring complex related to the initial complex through the center of symmetry. In both cases, the coordination polyhedron of the complexing ion is a distorted tetragonal bipyramid. Complex III in the crystal structure forms polymer chains in which the copper atom of one complex forms the coordination bond with the thicarbamide nitrogen atom of the neighboring complex. In this structure, the coordination polyhedron of the central atom is an elongated tetragonal bipyramid. It is established that complexes I-III at a concentration of 10{sup -5} mol/l selectively inhibit the growth of 60 to 90 percent of the cancer tumor cells of the human myeloid leukemia (HL-60).

  13. Cost Characteristics of Telecom Networks and their Implications for Market Structures

    DEFF Research Database (Denmark)

    Falch, Morten

    1997-01-01

    The paper analyses the cost structure of telecom operators and test the hypotheses of economies of scale and economies of density. The impact of new technologies and the regulatory implications are analysed.......The paper analyses the cost structure of telecom operators and test the hypotheses of economies of scale and economies of density. The impact of new technologies and the regulatory implications are analysed....

  14. Structure-preserving algorithms for oscillatory differential equations II

    CERN Document Server

    Wu, Xinyuan; Shi, Wei

    2015-01-01

    This book describes a variety of highly effective and efficient structure-preserving algorithms for second-order oscillatory differential equations. Such systems arise in many branches of science and engineering, and the examples in the book include systems from quantum physics, celestial mechanics and electronics. To accurately simulate the true behavior of such systems, a numerical algorithm must preserve as much as possible their key structural properties: time-reversibility, oscillation, symplecticity, and energy and momentum conservation. The book describes novel advances in RKN methods, ERKN methods, Filon-type asymptotic methods, AVF methods, and trigonometric Fourier collocation methods.  The accuracy and efficiency of each of these algorithms are tested via careful numerical simulations, and their structure-preserving properties are rigorously established by theoretical analysis. The book also gives insights into the practical implementation of the methods. This book is intended for engineers and sc...

  15. Electronic Structure of Rare-Earth Metals. II. Positron Annihilation

    DEFF Research Database (Denmark)

    Williams, R. W.; Mackintosh, Allan

    1968-01-01

    of Loucks shows that the independent-particle model gives a good first approximation to the angular distribution, although correlation effects probably smear out some of the structure. The angular distributions from the heavy rare-earth metals are very similar to that from Y and can be understood....... In the spiral phase of Ho, the structure in the c-axis distribution is much reduced, indicating that the Fermi surface is substantially modified by the magnetic ordering, as expected. The photon distribution from the equiatomic Ho-Er alloy is very similar to those from the constituent metals, although...

  16. Structural equations for Killing tensors of order two. II

    International Nuclear Information System (INIS)

    Hauser, I.; Malhiot, R.J.

    1975-01-01

    In a preceding paper, a new form of the structural equations for any Killing tensor of order two have been derived; these equations constitute a system analogous to the Killing vector equations Nabla/sub alpha/ K/sub beta/ = ω/sub alpha beta/ = -ω/sub beta alpha/ and Nabla/sub gamma/ ω/sub alpha beta = R/sub alpha beta gamma delta/ K/sup delta/. The first integrability condition for the Killing tensor structural equations is now derived. The structural equations and the integrability condition have forms which can readily be expressed in terms of a null tetrad to furnish a Killing tensor parallel of the Newman--Penrose equations; this is briefly described. The integrability condition implies the new result, for any given space--time, that the dimension of the set of second-order Killing tensors attains its maximum possible value of 50 only if the space--time is of constant curvature. Potential applications of the structural equations are discussed

  17. Crystal structure of cis-tetraaquadichloridocobalt(II sulfolane disolvate

    Directory of Open Access Journals (Sweden)

    Mhamed Boudraa

    2015-02-01

    Full Text Available In the title compound, [CoCl2(H2O4]·2C4H8SO2, the CoII cation is located on the twofold rotation axis and is coordinated by four water molecules and two adjacent chloride ligands in a slightly distorted octahedral coordination environment. The cisoid angles are in the range 83.27 (5–99.66 (2°. The three transoid angles deviate significantly from the ideal linear angle. The crystal packing can be described as a linear arrangement of complex units along c formed by bifurcated O—H...Cl hydrogen bonds between two water molecules from one complex unit towards one chloride ligand of the neighbouring complex. Two solvent molecules per complex are attached to this infinite chain via O—H...O hydrogen bonds in which water molecules act as the hydrogen-bond donor and sulfolane O atoms as the hydrogen-bond acceptor sites.

  18. Structural studies on a non-toxic homologue of type II RIPs from ...

    Indian Academy of Sciences (India)

    Structural studies on a non-toxic homologue of type II RIPs from bitter gourd: Molecular basis of non-toxicity, conformational selection and glycan structure. MS accepted http://www.ias.ac.in/jbiosci. THYAGESHWAR CHANDRAN, ALOK SHARMA and M VIJAYAN. J. Biosci. 40(5), October 2015, 929–941, © Indian Academy of ...

  19. I. Structural studies of termite defense secretions. II. Structural studies of natural products of marine nudibranchs. [Kempene, tridachione

    Energy Technology Data Exchange (ETDEWEB)

    Solheim, B.A.

    1977-12-01

    Three families of termites have the ability to produce a sticky secretion that envelopes and immobilizes the enemy. In the family Termitidae the secretion contains the diterpenoid hydrocarbons, kempene I and kempene II. The molecular structure of kempene II from the termite, Nasutitermes kempae, is described in detail. Another species of termite, Cubitermes umbratus, contained the diterpenoid hydrocarbon biflora-4,10-19,15-triene in the secretion and this compound is described. Studies were also conducted on the mucous secretion of the pedal gland of the marine nudibranch, Tidachiella diomedea. Tridachione, a substituted ..gamma..-pyrone, was isolated in the pure state and its molecular structure is described in detail. (HLW)

  20. Superconducting tunneling with the tunneling Hamiltonian. II. Subgap harmonic structure

    International Nuclear Information System (INIS)

    Arnold, G.B.

    1987-01-01

    The theory of superconducting tunneling without the tunneling Hamiltonian is extended to treat superconductor/insulator/superconductor junctions in which the transmission coefficient of the insulating barrier approaches unity. The solution for the current in such junctions is obtained by solving the problem of a particle hopping in a one-dimensional lattice of sites, with forward and reverse transfer integrals that depend on the site. The results are applied to the problem of subgap harmonic structure in superconducting tunneling. The time-dependent current at finite voltage through a junction exhibiting subgap structure is found to have terms that oscillate at all integer multiples of the Josephson frequency, n(2eV/h). The amplitudes of these new, and as yet unmeasured, ac current contributions as a function of voltage are predicted

  1. Structure of dichloro(4-hydroxy-L-proline)cadmium(II)

    Energy Technology Data Exchange (ETDEWEB)

    Yukawa, Yasuhiko; Inomata, Yoshie; Takeuchi, Toshio [Jochi Univ., Tokyo (Japan). Faculty of Science and Technology; Shimoi, Mamoru; Ouchi, Akira

    1982-10-01

    An X-ray diffraction study of the title complex has been carried out. The crystal is monoclinic, with the space group P2/sub 1/; Z = 2; a = 8.196(4), b = 7.275(3), c = 7.740(4) A, beta = 103.73(4)/sup 0/. Full-matrix least-squares refinements have led to the final R value of 0.030. The structure consists of one-demensional polymers bridged by chlorine atoms and a carboxyl group. Four chlorine atoms coordinate to a cadmium atom and form a square plane. The planes extend in the direction of the b axis like an infinite folding screen, sharing opposite edges. From the trough positions in the zigzag structure, the carboxyl oxygen atoms of 4-hydroxy-L-proline coordinate forkedly to two cadmium atoms. The ligand is a switter ion in the complex.

  2. Synthesis and structural characterization of nickel(II), cobalt(II), Zinc(II), manganese(II), cadmium(II) and uranium(VI) complexes of α-oximinoacetoacet-o/p-anisidide thiosemicarbazone

    International Nuclear Information System (INIS)

    Patel, P.S.; Patel, M.M.; Ray, R.M.

    1993-01-01

    A few metal complexes of α-oximinoacetoacet-o/p-anisidide thiosemicarbazones (OAOATS)/(OAPATS) with Ni(II), Co(II), Zn(II), Mn(II), Hg(II), Cd(II) and UO 2 (II) have been prepared and characterized by elemental analyses, conductivity, differential scanning calorimetry study, thermogravimetric analyses and infrared and electronic spectral measurements in conjunction with magnetic susceptibility measurements at room temperature. They have also been tested for their antimicrobial activities. (author). 24 refs., 2 tabs

  3. Solvation structure determination of nickel(II) ion in six nitriles using extended X-ray absorption fine structure spectroscopy

    International Nuclear Information System (INIS)

    Inada, Yasuhiro; Funahashi, Shigenobu

    1997-01-01

    The solvation structures of the nickel(II) ion in six nitriles have been determined using X-ray absorption fine structure spectroscopy. The coordination number and the Ni-N bond length are 6 and 206.9 ± 0.6 pm in acetonitrile, 5.9 ± 0.2 and 206.9 ± 0.6 pm in propionitrile, 6.0 ± 0.2 and 206.8 ± 0.6 pm in butyronitrile, 6.0 ± 0.2 and 206.8 ± 0.6 pm in isobutyronitrile, 6.0 ± 0.2 and 206.8 ± 0.6 pm in valeronitrile, and 6.0 ± 0.2 and 206.5 ± 0.7 pm in benzonitrile, respectively. The structure parameters around the nickel(II) ion in all the nitriles are not affected by the bulkiness of the nitrile molecules. On the basis of the obtained structure parameters, we have discussed the structural characteristics around the nickel(II) ion with nitrogen and oxygen donor solvents and the reaction mechanisms for nitrile exchange on the nickel(II) ion. (author)

  4. ARSENIC INTERACTION WITH IRON (II, III) HYDROXYCARBONATE GREEN RUST: IMPLICATIONS FOR ARSENIC REMEDIATION

    Science.gov (United States)

    Zerovalent iron is being used in permeable reactive barriers (PRBs) to remediate groundwater arsenic contamination. Iron(II, III) hydroxycarbonate green rust is a major corrosion product of zerovalent iron under anaerobic conditions. The interaction between arsenic and this green...

  5. Structure of odd-A Pm nuclei (II)

    International Nuclear Information System (INIS)

    Piiparinen, M.; Kortelahti, M.; Pakkanen, A.; Komppa, T.; Komu, R.

    1977-12-01

    The level structures of 141 Pm and 145 Pm were studied by methods of in-beam γ-ray and electron spectroscopy using the reactions 142 Nd(p,2n) 141 Pm, 141 Pr( 3 He,3n) 141 Pm and 146 Nd(p,2n) 145 Pm. Nineteen new levels with spins up to (19/2) were observed in 141 Pm and twenty-two new levels with spins up to 15/2 in 145 Pm. In both nuclei, a group of positive-parity levels have been identified which can be interpreted as members of multiplets of d 5 / 2 and g 7 / 2 protons coupled to the quadrupole vibrations of the core. Transition probabilities of the decay modes of isomeric h 11 / 2 states have been determined. (author)

  6. Template Syntheses, Crystal Structures and Supramolecular Assembly of Hexaaza Macrocyclic Copper(II) Complexes

    International Nuclear Information System (INIS)

    Kim, Taehyung; Kim, Ju Chang; Lough, Alan J.

    2013-01-01

    Two new hexaaza macrocyclic copper(II) complexes were prepared by a template method and structurally characterized. In the solid state, they were self-assembled by intermolecular interactions to form the corresponding supramolecules 1 and 2, respectively. In the structure of 1, the copper(II) macrocycles are bridged by a tp ligand to form a macrocyclic copper(II) dimer. The dimer extends its structure by intermolecular forces such as hydrogen bonds and C-H···π interactions, resulting in the formation of a double stranded 1D supramolecule. In 2, the basic structure is a monomeric copper(II) macrocycle with deprotonated imidazole pendants. An undulated 1D hydrogen bonded array is achieved through hydrogen bonds between imidazole pendants and secondary amines, where the imidazole pendants act as a hydrogen bond acceptor. The 1D hydrogen bonded supramolecular chain is supported by C-H···π interactions between the methyl groups of acetonitrile ligands and imidazole pendants of the copper(II) macrocycles. In both complexes, the introduction of imidazoles to the macrocycle as a pendant plays an important role for the formation of supramolecules, where they act as intermolecular hydrogen bond donors and/or acceptors, C-H···π and π-π interactions

  7. Synthesis, crystal structure, spectroscopic characterization and nonlinear optical properties of Co(II)- picolinate complex

    Energy Technology Data Exchange (ETDEWEB)

    Tamer, Ömer, E-mail: omertamer@sakarya.edu.tr; Avcı, Davut; Atalay, Yusuf

    2015-11-15

    A cobalt(II) complex of picolinate was synthesized, and its structure was fully characterized by the applying of X-ray diffraction method as well as FT-IR, FT-Raman and UV–vis spectroscopies. In order to both support the experimental results and convert study to more advanced level, density functional theory calculations were performed by using B3LYP level. Single crystal X-ray structural analysis shows that cobalt(II) ion was located to the center of distorted octahedral geometry. The C=O, C=C and C=N stretching vibrations were found as highly active and strong peaks, inducing the molecular charge transfer within Co(II) complex. The small energy gap between frontier molecular orbital energies was another indicator of molecular charge transfer interactions within Co(II) complex. The nonlinear optical properties of Co(II) complex were investigated at DFT/B3LYP level, and the hypepolarizability parameter was found to be decreased due to the presence of inversion symmetry. The natural bond orbital (NBO) analysis was performed to investigate molecular stability, hyperconjugative interactions, intramolecular charge transfer (ICT) and bond strength for Co(II) complex. Finally, molecular electrostatic potential (MEP) and spin density distributions for Co(II) complex were evaluated. - Highlights: • Co(II) complex of picolinate was prepared. • Its FT-IR, FT-Raman and UV–vis spectra were measured. • DFT calculations were performed to support experimental results. • Small HOMO-LUMO energy gap is an indicator of molecular charge transfer. • Spin density localized on Co(II) as well as O and N atoms.

  8. Origin and structures of solar eruptions II: Magnetic modeling

    Science.gov (United States)

    Guo, Yang; Cheng, Xin; Ding, MingDe

    2017-07-01

    The topology and dynamics of the three-dimensional magnetic field in the solar atmosphere govern various solar eruptive phenomena and activities, such as flares, coronal mass ejections, and filaments/prominences. We have to observe and model the vector magnetic field to understand the structures and physical mechanisms of these solar activities. Vector magnetic fields on the photosphere are routinely observed via the polarized light, and inferred with the inversion of Stokes profiles. To analyze these vector magnetic fields, we need first to remove the 180° ambiguity of the transverse components and correct the projection effect. Then, the vector magnetic field can be served as the boundary conditions for a force-free field modeling after a proper preprocessing. The photospheric velocity field can also be derived from a time sequence of vector magnetic fields. Three-dimensional magnetic field could be derived and studied with theoretical force-free field models, numerical nonlinear force-free field models, magnetohydrostatic models, and magnetohydrodynamic models. Magnetic energy can be computed with three-dimensional magnetic field models or a time series of vector magnetic field. The magnetic topology is analyzed by pinpointing the positions of magnetic null points, bald patches, and quasi-separatrix layers. As a well conserved physical quantity, magnetic helicity can be computed with various methods, such as the finite volume method, discrete flux tube method, and helicity flux integration method. This quantity serves as a promising parameter characterizing the activity level of solar active regions.

  9. Organizational Structures for International Universities: Implications for Campus Autonomy, Academic Freedom, Collegiality, and Conflict

    Science.gov (United States)

    Edwards, Ron; Crosling, Glenda; Lim, Ngat-Chin

    2014-01-01

    One significant form of transnational higher education is the International Branch Campus (IBC), in effect an "outpost" of the parent institution located in another country. Its organizational structure is alignable with offshore subsidiaries of multinational corporations (MNCs). The implications of organizational structure for academic…

  10. M(II)-dipyridylamide-based coordination frameworks (M=Mn, Co, Ni): Structural transformation

    Energy Technology Data Exchange (ETDEWEB)

    Tzeng, Biing-Chiau; Selvam, TamilSelvi; Tsai, Miao-Hsin

    2016-11-15

    A series of 1-D double-zigzag (([M(papx){sub 2}(H{sub 2}O){sub 2}](ClO{sub 4}){sub 2}){sub n}; M=Mn, x=s (1), x=o (3); M=Co, x=s (4), x=o (5); M=Ni, x=s (6), x=o (7)) and 2-D polyrotaxane ([Mn(paps){sub 2}(ClO{sub 4}){sub 2}]{sub n} (2)) frameworks were synthesized by reactions of M(ClO{sub 4}){sub 2} (M=Mn, Co, and Ni) with papx (paps, N,N’-bis(pyridylcarbonyl)-4,4’-diaminodiphenylthioether; papo, N,N’-bis(pyridylcarbonyl)-4,4’-diaminodiphenyl ether), which have been isolated and structurally characterized by X-ray diffraction. Based on powder X-ray diffraction (PXRD) experiments, heating the double-zigzag frameworks underwent structural transformation to give the respective polyrotaxane ones. Moreover, grinding the solid samples of the respective polyrotaxanes in the presence of moisture also resulted in the total conversion to the original double-zigzag frameworks. In this study, we have successfully extended studies to Mn{sup II}, Co{sup II}, and Ni{sup II} frameworks from the previous Zn{sup II}, Cd{sup II}, and Cu{sup II} ones, and interestingly such structural transformation is able to be proven experimentally by powder and single-crystal X-ray diffraction studies as well. - Graphical abstract: 1-D double-zigzag and 2-D polyrotaxane frameworks of M(II)-papx (x=s, o; M=Mn, Co, Ni) frameworks can be interconverted by heating and grinding in the presence of moiture, and such structural transformation has be proven experimentally by powder and single-crystal X-ray diffraction studies.

  11. Structure and Function of Cu(I)- and Zn(II)-ATPases

    DEFF Research Database (Denmark)

    Sitsel, Oleg; Grønberg, Christina; Autzen, Henriette Elisabeth

    2015-01-01

    Copper and zinc are micronutrients essential for the function of many enzymes while also being toxic at elevated concentrations. Cu(I)- and Zn(II)-transporting P-type ATPases of subclass 1B are of key importance for the homeostasis of these transition metals, allowing ion transport across cellular...... membranes at the expense of ATP. Recent biochemical studies and crystal structures have significantly improved our understanding of the transport mechanisms of these proteins, but many details about their structure and function remain elusive. Here we compare the Cu(I)- and Zn(II)-ATPases, scrutinizing...

  12. Haemophilus ducreyi Cutaneous Ulcer Strains Diverged from Both Class I and Class II Genital Ulcer Strains: Implications for Epidemiological Studies.

    Directory of Open Access Journals (Sweden)

    Dharanesh Gangaiah

    2016-12-01

    Full Text Available Haemophilus ducreyi has emerged as a major cause of cutaneous ulcers (CU in yaws-endemic regions of the tropics in the South Pacific, South East Asia and Africa. H. ducreyi was once thought only to cause the genital ulcer (GU disease chancroid; GU strains belong to 2 distinct classes, class I and class II. Using whole-genome sequencing of 4 CU strains from Samoa, 1 from Vanuatu and 1 from Papua New Guinea, we showed that CU strains diverged from the class I strain 35000HP and that one CU strain expressed β-lactamase. Recently, the Center for Disease Control and Prevention released the genomes of 11 additional CU strains from Vanuatu and Ghana; however, the evolutionary relationship of these CU strains to previously-characterized CU and GU strains is unknown.We performed phylogenetic analysis of 17 CU and 10 GU strains. Class I and class II GU strains formed two distinct clades. The class I strains formed two subclades, one containing 35000HP and HD183 and the other containing the remainder of the class I strains. Twelve of the CU strains formed a subclone under the class I 35000HP subclade, while 2 CU strains formed a subclone under the other class I subclade. Unexpectedly, 3 of the CU strains formed a subclone under the class II clade. Phylogenetic analysis of dsrA-hgbA-ncaA sequences yielded a tree similar to that of whole-genome phylogenetic tree.CU strains diverged from multiple lineages within both class I and class II GU strains. Multilocus sequence typing of dsrA-hgbA-ncaA could be reliably used for epidemiological investigation of CU and GU strains. As class II strains grow relatively poorly and are relatively more susceptible to vancomycin than class I strains, these findings have implications for methods to recover CU strains. Comparison of contemporary CU and GU isolates would help clarify the relationship between these entities.

  13. Haemophilus ducreyi Cutaneous Ulcer Strains Diverged from Both Class I and Class II Genital Ulcer Strains: Implications for Epidemiological Studies.

    Science.gov (United States)

    Gangaiah, Dharanesh; Spinola, Stanley M

    2016-12-01

    Haemophilus ducreyi has emerged as a major cause of cutaneous ulcers (CU) in yaws-endemic regions of the tropics in the South Pacific, South East Asia and Africa. H. ducreyi was once thought only to cause the genital ulcer (GU) disease chancroid; GU strains belong to 2 distinct classes, class I and class II. Using whole-genome sequencing of 4 CU strains from Samoa, 1 from Vanuatu and 1 from Papua New Guinea, we showed that CU strains diverged from the class I strain 35000HP and that one CU strain expressed β-lactamase. Recently, the Center for Disease Control and Prevention released the genomes of 11 additional CU strains from Vanuatu and Ghana; however, the evolutionary relationship of these CU strains to previously-characterized CU and GU strains is unknown. We performed phylogenetic analysis of 17 CU and 10 GU strains. Class I and class II GU strains formed two distinct clades. The class I strains formed two subclades, one containing 35000HP and HD183 and the other containing the remainder of the class I strains. Twelve of the CU strains formed a subclone under the class I 35000HP subclade, while 2 CU strains formed a subclone under the other class I subclade. Unexpectedly, 3 of the CU strains formed a subclone under the class II clade. Phylogenetic analysis of dsrA-hgbA-ncaA sequences yielded a tree similar to that of whole-genome phylogenetic tree. CU strains diverged from multiple lineages within both class I and class II GU strains. Multilocus sequence typing of dsrA-hgbA-ncaA could be reliably used for epidemiological investigation of CU and GU strains. As class II strains grow relatively poorly and are relatively more susceptible to vancomycin than class I strains, these findings have implications for methods to recover CU strains. Comparison of contemporary CU and GU isolates would help clarify the relationship between these entities.

  14. From network structure to network reorganization: implications for adult neurogenesis

    International Nuclear Information System (INIS)

    Schneider-Mizell, Casey M; Zochowski, Michal R; Sander, Leonard M; Parent, Jack M; Ben-Jacob, Eshel

    2010-01-01

    Networks can be dynamical systems that undergo functional and structural reorganization. One example of such a process is adult hippocampal neurogenesis, in which new cells are continuously born and incorporate into the existing network of the dentate gyrus region of the hippocampus. Many of these introduced cells mature and become indistinguishable from established neurons, joining the existing network. Activity in the network environment is known to promote birth, survival and incorporation of new cells. However, after epileptogenic injury, changes to the connectivity structure around the neurogenic niche are known to correlate with aberrant neurogenesis. The possible role of network-level changes in the development of epilepsy is not well understood. In this paper, we use a computational model to investigate how the structural and functional outcomes of network reorganization, driven by addition of new cells during neurogenesis, depend on the original network structure. We find that there is a stable network topology that allows the network to incorporate new neurons in a manner that enhances activity of the persistently active region, but maintains global network properties. In networks having other connectivity structures, new cells can greatly alter the distribution of firing activity and destroy the initial activity patterns. We thus find that new cells are able to provide focused enhancement of network only for small-world networks with sufficient inhibition. Network-level deviations from this topology, such as those caused by epileptogenic injury, can set the network down a path that develops toward pathological dynamics and aberrant structural integration of new cells

  15. Quark approach to Santilli's conjecture on hadronic structure - II

    International Nuclear Information System (INIS)

    Animalu, A.O.E.

    1982-08-01

    In this paper, we continue an earlier investigation of an exactly soluble relativistic Bohr-type model of the internal structure of the proton (three-quark baryon system) and the pion (quark-antiquark meson system), based on a realization of Santilli's conjecture that the hadronic constituents are extended (non-pointlike) objects. The model is abstracted from an expansion of a Yukawa-type potential between the valence quarks and a massive core, in which the meson or gluon exchange term has the effect of reducing the effective Bohr radius for binding to a value less than the radius of the strong charge sphere (or Compton wavelength) of each constituent, so that appreciable overlap of charge volumes occurs, to within a typical distance of order 0.25F or 1/(800 MeV) in qqq-system, and order 1/(1200 MeV) in qq-bar-system, which are comparable to gluon masses, msub(G) approx.= 800 to 1200 MeV, required by the lattice QCD and the MIT Bag Model. Based on the assumptions that the ground state of the proton has 1s 2 2s valence quark configuration, the non-strange quark mass is msub(p)/3, and the dimensionless strong coupling constant of the Yukawa-type potential is g 2 =1, the mass of the proton core is determined self-consistently to be 2470 MeV, exactly balancing the quark binding energy so that the valence quarks appear free. The model correctly predicts the masses of the well-known resonant states of the proton with Jsup(P)=1/2 + as excited states associated with the configuration 1s2s 2 and predicts an upper bound (spectroscopic limit) for the mass of the excited states of the proton in ns 2 ms configuration, as n→infinity and m→infinity, to be 3409 MeV. Based on a generalization of the model to qq-bar-systems, an upper bound (spectroscopic limit) for the mass of qq-bar in ns 2 configuration, as n→infinity, is found to be 3096 MeV, which is the mass of the J/psi-meson. The relation of the model to violation of time-reversal invariance (T-symmetry) by non

  16. The Atom in a Molecule: Implications for Molecular Structure and Properties

    Science.gov (United States)

    2016-05-23

    Briefing Charts 3. DATES COVERED (From - To) 01 February 2016 – 23 May 2016 4. TITLE AND SUBTITLE The atom in a molecule: Implications for molecular...For presentation at American Physical Society - Division of Atomic , Molecular, and Optical Physics (May 2016) PA Case Number: #16075; Clearance Date...10 Energy (eV) R C--H (au) R C--H(au) The Atom in a Molecule: Implications for Molecular Structures and Properties P. W. Langhoff, Chemistry

  17. Syntheses, structures, and properties of imidazolate-bridged Cu(II)-Cu(II) and Cu(II)-Zn(II) dinuclear complexes of a single macrocyclic ligand with two hydroxyethyl pendants.

    Science.gov (United States)

    Li, Dongfeng; Li, Shuan; Yang, Dexi; Yu, Jiuhong; Huang, Jin; Li, Yizhi; Tang, Wenxia

    2003-09-22

    The imidazolate-bridged homodinuclear Cu(II)-Cu(II) complex, [(CuimCu)L]ClO(4).0.5H(2)O (1), and heterodinuclear Cu(II)-Zn(II) complex, [(CuimZnL(-)(2H))(CuimZnL(-)(H))](ClO(4))(3) (2), of a single macrocyclic ligand with two hydroxyethyl pendants, L (L = 3,6,9,16,19,22-hexaaza-6,19-bis(2-hydroxyethyl)tricyclo[22,2,2,2(11,14)]triaconta-1,11,13,24,27,29-hexaene), have been synthesized as possible models for copper-zinc superoxide dismutase (Cu(2),Zn(2)-SOD). Their crystal structures analyzed by X-ray diffraction methods have shown that the structures of the two complexes are markedly different. Complex 1 crystallizes in the orthorhombic system, containing an imidazolate-bridged dicopper(II) [Cu-im-Cu](3+) core, in which the two copper(II) ions are pentacoordinated by virtue of an N4O environment with a Cu.Cu distance of 5.999(2) A, adopting the geometry of distorted trigonal bipyramid and tetragonal pyramid, respectively. Complex 2 crystallizes in the triclinic system, containing two similar Cu-im-Zn cores in the asymmetric unit, in which both the Cu(II) and Zn(II) ions are pentacoordinated in a distorted trigonal bipyramid geometry, with the Cu.Zn distance of 5.950(1)/5.939(1) A, respectively. Interestingly, the macrocyclic ligand with two arms possesses a chairlike (anti) conformation in complex 1, but a boatlike (syn) conformation in complex 2. Magnetic measurements and ESR spectroscopy of complex 1 have revealed the presence of an antiferromagnetic exchange interaction between the two Cu(II) ions. The ESR spectrum of the Cu(II)-Zn(II) heterodinuclear complex 2 displayed a typical signal for mononuclear trigonal bipyramidal Cu(II) complexes. From pH-dependent ESR and electronic spectroscopic studies, the imidazolate bridges in the two complexes have been found to be stable over broad pH ranges. The cyclic voltammograms of the two complexes have been investigated. Both of the two complexes can catalyze the dismutation of superoxide and show rather high activity.

  18. Structural stigma: Research evidence and implications for psychological science.

    Science.gov (United States)

    Hatzenbuehler, Mark L

    2016-11-01

    Psychological research has provided essential insights into how stigma operates to disadvantage those who are targeted by it. At the same time, stigma research has been criticized for being too focused on the perceptions of stigmatized individuals and on microlevel interactions, rather than attending to structural forms of stigma. This article describes the relatively new field of research on structural stigma, which is defined as societal-level conditions, cultural norms, and institutional policies that constrain the opportunities, resources, and well-being of the stigmatized. I review emerging evidence that structural stigma related to mental illness and sexual orientation (a) exerts direct and synergistic effects on stigma processes that have long been the focus of psychological inquiry (e.g., concealment, rejection sensitivity), (b) serves as a contextual moderator of the efficacy of psychological interventions, and (c) contributes to numerous adverse health outcomes for members of stigmatized groups-ranging from dysregulated physiological stress responses to premature mortality-indicating that structural stigma represents an underrecognized mechanism producing health inequalities. Each of these pieces of evidence suggests that structural stigma is relevant to psychology and therefore deserves the attention of psychological scientists interested in understanding and ultimately reducing the negative effects of stigma. (PsycINFO Database Record (c) 2016 APA, all rights reserved).

  19. The structure of the local interstellar medium. VI. New Mg II, Fe II, and Mn II observations toward stars within 100 pc

    International Nuclear Information System (INIS)

    Malamut, Craig; Redfield, Seth; Linsky, Jeffrey L.; Wood, Brian E.; Ayres, Thomas R.

    2014-01-01

    We analyze high-resolution spectra obtained with the Space Telescope Imaging Spectrograph onboard the Hubble Space Telescope toward 34 nearby stars (≤100 pc) to record Mg II, Fe II, and Mn II absorption due to the local interstellar medium (LISM). Observations span the entire sky, probing previously unobserved regions of the LISM. The heavy ions studied in this survey produce narrow absorption features that facilitate the identification of multiple interstellar components. We detected one to six individual absorption components along any given sight line, and the number of absorbers roughly correlates with the pathlength. This high-resolution near-ultraviolet (NUV) spectroscopic survey was specifically designed for sight lines with existing far-UV (FUV) observations. The FUV spectra include many intrinsically broad absorption lines (i.e., of low atomic mass ions) and are often observed at medium resolution. The LISM NUV narrow-line absorption component structure presented here can be used to more accurately interpret the archival FUV observations. As an example of this synergy, we present a new analysis of the temperature and turbulence along the line of sight toward ε Ind. The new observations of LISM velocity structure are also critical in the interpretation of astrospheric absorption derived from fitting the saturated H I Lyα profile. As an example, we reanalyze the spectrum of λ And and find that this star likely does have an astrosphere. Two stars in the sample that have circumstellar disks (49 Cet and HD141569) show evidence for absorption due to disk gas. Finally, the substantially increased number of sight lines is used to test and refine the three-dimensional kinematic model of the LISM and search for previously unidentified clouds within the Local Bubble. We find that every prediction made by the Redfield and Linsky kinematic model of the LISM is confirmed by an observed component in the new lines of sight.

  20. Variation in MHC class II B genes in marbled murrelets: implications for delineating conservation units

    Science.gov (United States)

    C. Vásquez-Carrillo; V. Friesen; L. Hall; M.Z. Peery

    2013-01-01

    Conserving genetic variation is critical for maintaining the evolutionary potential and viability of a species. Genetic studies seeking to delineate conservation units, however, typically focus on characterizing neutral genetic variation and may not identify populations harboring local adaptations. Here, variation at two major histocompatibility complex (MHC) class II...

  1. Synthesis, structure and fluorescence properties of a novel 3D Sr(II) coordination polymer

    Science.gov (United States)

    Tan, Yu-Hui; Xu, Qing; Gu, Zhi-Feng; Gao, Ji-Xing; Wang, Bin; Liu, Yi; Yang, Chang-Shan; Tang, Yun-Zhi

    2016-09-01

    Solvothermal reaction of 2,2‧-bipyridine-5,5‧-dicarboxylic acid (H2bpdc) and SrCl2 affords a novel coordination polymer [Sr(Hbpdc)2]n1. X-ray structure determination shows that 1 exhibits a novel three-dimensional network. The unique Sr II cation sits on a two-fold axis and coordinated by four O-atom donors from four Hbptc- ligands and four N-atom donors from two Hbptc- ligands in distorted dodecahedral geometry. In 1 each Sr II cation connects to six different Hbptc- ligands and each Hbptc- ligand bridges three different Sr II cations which results in the formation of a three-dimensional polymeric structure. Corresponding to the free ligand, the fluorescent emission of complex 1 display remarkable "Einstain" shifts, which may be attributed to the coordination interaction of Sr atoms, thus reduce the rigidity of pyridyl rings.

  2. Nonlinear Aerodynamic and Nonlinear Structures Interations (NANSI) Methodology for Ballute/Inflatable Aeroelasticity in Hypersonic Atmospheric Entry, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — ZONA proposes a phase II effort to fully develop a comprehensive methodology for aeroelastic predictions of the nonlinear aerodynamic/aerothermodynamic - structure...

  3. Divorce, Single Parenthood and Stepfamilies: Structural Implications of These Transactions.

    Science.gov (United States)

    Schulman, Gerda L.

    1981-01-01

    Focuses on change in the family structure during divorce as well as stages of single parenthood and the reconstituted family. Special characteristics of these families and tasks to be undertaken to enable the new unit to function are discussed. Suggests family therapy is helpful during the crisis stage. (Author)

  4. Structural investigations of Great Basin geothermal fields: Applications and implications

    Energy Technology Data Exchange (ETDEWEB)

    Faulds, James E [Nevada Bureau of Mines and Geology, Univ. of Nevada, Reno, NV (United States); Hinz, Nicholas H. [Nevada Bureau of Mines and Geology, Univ. of Nevada, Reno, NV (United States); Coolbaugh, Mark F [Great Basin Center for Geothermal Energy, Univ. of Nevada, Reno, NV (United States)

    2010-11-01

    Because fractures and faults are commonly the primary pathway for deeply circulating hydrothermal fluids, structural studies are critical to assessing geothermal systems and selecting drilling targets for geothermal wells. Important tools for structural analysis include detailed geologic mapping, kinematic analysis of faults, and estimations of stress orientations. Structural assessments are especially useful for evaluating geothermal fields in the Great Basin of the western USA, where regional extension and transtension combine with high heat flow to generate abundant geothermal activity in regions having little recent volcanic activity. The northwestern Great Basin is one of the most geothermally active areas in the USA. The prolific geothermal activity is probably due to enhanced dilation on N- to NNE-striking normal faults induced by a transfer of NW-directed dextral shear from the Walker Lane to NW-directed extension. Analysis of several geothermal fields suggests that most systems occupy discrete steps in normal fault zones or lie in belts of intersecting, overlapping, and/or terminating faults. Most fields are associated with steeply dipping faults and, in many cases, with Quaternary faults. The structural settings favoring geothermal activity are characterized by subvertical conduits of highly fractured rock along fault zones oriented approximately perpendicular to the WNW-trending least principal stress. Features indicative of these settings that may be helpful in guiding exploration for geothermal resources include major steps in normal faults, interbasinal highs, groups of relatively low discontinuous ridges, and lateral jogs or terminations of mountain ranges.

  5. Structural disorder of graphite and implications for graphite thermometry

    Science.gov (United States)

    Kirilova, Martina; Toy, Virginia; Rooney, Jeremy S.; Giorgetti, Carolina; Gordon, Keith C.; Collettini, Cristiano; Takeshita, Toru

    2018-02-01

    Graphitization, or the progressive maturation of carbonaceous material, is considered an irreversible process. Thus, the degree of graphite crystallinity, or its structural order, has been calibrated as an indicator of the peak metamorphic temperatures experienced by the host rocks. However, discrepancies between temperatures indicated by graphite crystallinity versus other thermometers have been documented in deformed rocks. To examine the possibility of mechanical modifications of graphite structure and the potential impacts on graphite thermometry, we performed laboratory deformation experiments. We sheared highly crystalline graphite powder at normal stresses of 5 and 25 megapascal (MPa) and aseismic velocities of 1, 10 and 100 µm s-1. The degree of structural order both in the starting and resulting materials was analyzed by Raman microspectroscopy. Our results demonstrate structural disorder of graphite, manifested as changes in the Raman spectra. Microstructural observations show that brittle processes caused the documented mechanical modifications of the aggregate graphite crystallinity. We conclude that the calibrated graphite thermometer is ambiguous in active tectonic settings.

  6. Structural disorder of graphite and implications for graphite thermometry

    Directory of Open Access Journals (Sweden)

    M. Kirilova

    2018-02-01

    Full Text Available Graphitization, or the progressive maturation of carbonaceous material, is considered an irreversible process. Thus, the degree of graphite crystallinity, or its structural order, has been calibrated as an indicator of the peak metamorphic temperatures experienced by the host rocks. However, discrepancies between temperatures indicated by graphite crystallinity versus other thermometers have been documented in deformed rocks. To examine the possibility of mechanical modifications of graphite structure and the potential impacts on graphite thermometry, we performed laboratory deformation experiments. We sheared highly crystalline graphite powder at normal stresses of 5 and 25  megapascal (MPa and aseismic velocities of 1, 10 and 100 µm s−1. The degree of structural order both in the starting and resulting materials was analyzed by Raman microspectroscopy. Our results demonstrate structural disorder of graphite, manifested as changes in the Raman spectra. Microstructural observations show that brittle processes caused the documented mechanical modifications of the aggregate graphite crystallinity. We conclude that the calibrated graphite thermometer is ambiguous in active tectonic settings.

  7. Flow structure formation in an ion-unmagnetized plasma: The HYPER-II experiments

    Science.gov (United States)

    Terasaka, K.; Tanaka, M. Y.; Yoshimura, S.; Aramaki, M.; Sakamoto, Y.; Kawazu, F.; Furuta, K.; Takatsuka, N.; Masuda, M.; Nakano, R.

    2015-01-01

    The HYPER-II device has been constructed in Kyushu University to investigate the flow structure formation in an ion-unmagnetized plasma, which is an intermediate state of plasma and consists of unmagnetized ions and magnetized electrons. High density plasmas are produced by electron cyclotron resonance heating, and the flow field structure in an inhomogeneous magnetic field is investigated with a directional Langmuir probe method and a laser-induced fluorescence method. The experimental setup has been completed and the diagnostic systems have been installed to start the experiments. A set of coaxial electrodes will be introduced to control the azimuthal plasma rotation, and the effect of plasma rotation to generation of rectilinear flow structure will be studied. The HYPER-II experiments will clarify the overall flow structure in the inhomogeneous magnetic field and contribute to understanding characteristic feature of the intermediate state of plasma.

  8. Materials science in microelectronics II the effects of structure on properties in thin films

    CERN Document Server

    Machlin, Eugene

    2005-01-01

    The subject matter of thin-films - which play a key role in microelectronics - divides naturally into two headings: the processing / structure relationship, and the structure / properties relationship. Part II of 'Materials Science in Microelectronics' focuses on the latter of these relationships, examining the effect of structure on the following: Electrical properties Magnetic properties Optical properties Mechanical properties Mass transport properties Interface and junction properties Defects and properties Captures the importance of thin films to microelectronic development Examines the cause / effect relationship of structure on thin film properties.

  9. PREREM: an interactive data preprocessing code for INREM II. Part I: user's manual. Part II: code structure

    Energy Technology Data Exchange (ETDEWEB)

    Ryan, M.T.; Fields, D.E.

    1981-05-01

    PREREM is an interactive computer code developed as a data preprocessor for the INREM-II (Killough, Dunning, and Pleasant, 1978a) internal dose program. PREREM is intended to provide easy access to current and self-consistent nuclear decay and radionuclide-specific metabolic data sets. Provision is made for revision of metabolic data, and the code is intended for both production and research applications. Documentation for the code is in two parts. Part I is a user's manual which emphasizes interpretation of program prompts and choice of user input. Part II stresses internal structure and flow of program control and is intended to assist the researcher who wishes to revise or modify the code or add to its capabilities. PREREM is written for execution on a Digital Equipment Corporation PDP-10 System and much of the code will require revision before it can be run on other machines. The source program length is 950 lines (116 blocks) and computer core required for execution is 212 K bytes. The user must also have sufficient file space for metabolic and S-factor data sets. Further, 64 100 K byte blocks of computer storage space are required for the nuclear decay data file. Computer storage space must also be available for any output files produced during the PREREM execution. 9 refs., 8 tabs.

  10. Lipids in the Structure of Photosystem I, Photosystem II and the Cytochrome b6f Complex

    NARCIS (Netherlands)

    Kern, Jan; Zouni, Athina; Guskov, Albert; Krauss, Norbert; Wada, Hajime; Murata, Norio

    2009-01-01

    This chapter describes the data accumulated in the last decade regarding the specific function of lipids in oxygenic photosynthesis, based on crystal structures of at least 3.0 Å resolution of the main photosynthetic membrane protein—pigment complexes, photosystem I, photosystem II and cytochrome

  11. Implications on visual apperception: energy, duration, structure and synchronization.

    Science.gov (United States)

    Bókkon, I; Vimal, Ram Lakhan Pandey

    2010-07-01

    Although primary visual cortex (V1 or striate) activity per se is not sufficient for visual apperception (normal conscious visual experiences and conscious functions such as detection, discrimination, and recognition), the same is also true for extrastriate visual areas (such as V2, V3, V4/V8/VO, V5/M5/MST, IT, and GF). In the lack of V1 area, visual signals can still reach several extrastriate parts but appear incapable of generating normal conscious visual experiences. It is scarcely emphasized in the scientific literature that conscious perceptions and representations must have also essential energetic conditions. These energetic conditions are achieved by spatiotemporal networks of dynamic mitochondrial distributions inside neurons. However, the highest density of neurons in neocortex (number of neurons per degree of visual angle) devoted to representing the visual field is found in retinotopic V1. It means that the highest mitochondrial (energetic) activity can be achieved in mitochondrial cytochrome oxidase-rich V1 areas. Thus, V1 bear the highest energy allocation for visual representation. In addition, the conscious perceptions also demand structural conditions, presence of adequate duration of information representation, and synchronized neural processes and/or 'interactive hierarchical structuralism.' For visual apperception, various visual areas are involved depending on context such as stimulus characteristics such as color, form/shape, motion, and other features. Here, we focus primarily on V1 where specific mitochondrial-rich retinotopic structures are found; we will concisely discuss V2 where smaller riches of these structures are found. We also point out that residual brain states are not fully reflected in active neural patterns after visual perception. Namely, after visual perception, subliminal residual states are not being reflected in passive neural recording techniques, but require active stimulation to be revealed.

  12. Theoretical modeling of the electronic structure and exchange interactions in Cu(II)Pc

    Science.gov (United States)

    Wu, Wei; Fisher, A. J.; Harrison, N. M.; Wang, Hai; Wu, Zhenlin; Gardener, Jules; Heutz, Sandrine; Jones, Tim; Aeppli, Gabriel

    2012-12-01

    We calculate the electronic structure and exchange interactions in a copper(II)phthalocyanine (Cu(II)Pc) crystal as a one-dimensional molecular chain using hybrid exchange density functional theory (DFT). In addition, the intermolecular exchange interactions are also calculated in a molecular dimer using Green's function perturbation theory (GFPT) to illustrate the underlying physics. We find that the exchange interactions depend strongly on the stacking angle, but weakly on the sliding angle (defined in the text). The hybrid DFT calculations also provide an insight into the electronic structure of the Cu(II)Pc molecular chain and demonstrate that on-site electron correlations have a significant effect on the nature of the ground state, the band gap and magnetic excitations. The exchange interactions predicted by our DFT calculations and GFPT calculations agree qualitatively with the recent experimental results on newly found η-Cu(II)Pc and the previous results for the α- and β-phases. This work provides a reliable theoretical basis for the further application of Cu(II)Pc to molecular spintronics and organic-based quantum information processing.

  13. Correlation of reactivity with structural factors in a series of Fe(II) substituted cobalt ferrites

    International Nuclear Information System (INIS)

    Sileo, Elsa E.; Garcia Rodenas, Luis; Paiva-Santos, Carlos O.; Stephens, Peter W.; Morando, Pedro J.; Blesa, Miguel A.

    2006-01-01

    A series of powdered cobalt ferrites, Co x Fe 3- x O 4 with 0.66≤x II , were synthesized by a mild procedure, and their Fe and Co site occupancies and structural characteristics were explored using X-ray anomalous scattering and the Rietveld refinement method. The dissolution kinetics, measured in 0.1 M oxalic acid aqueous solution at 70 deg. C, indicate in all cases the operation of a contracting volume rate law. The specific rates increased with the Fe II content following approximately a second-order polynomial expression. This result suggests that the transfer of Fe III controls the dissolution rate, and that the leaching of a first layer of ions Co II and Fe II leaves exposed a surface enriched in slower dissolving octahedral Fe III ions. Within this model, inner vicinal lattice Fe II accelerates the rate of Fe III transfer via internal electron hopping. A chain mechanism, involving successive electron transfers, fits the data very well. - Graphical abstract: The electron exchange between octahedral Fe II and Fe III ions has important consequences on the specific dissolution rates. Display Omitted

  14. World War II uranium hexafluoride inhalation event with pulmonary implications for today

    International Nuclear Information System (INIS)

    Moore, R.H.; Kathren, R.L.

    1985-01-01

    Two individuals were exposed to massive quantities of airborne uranium hexafluoride (UF6) and its hydrolysis products following a World War II equipment rupture. An excretion pattern for uranium exhibited by these patients is, in light of current knowledge, anomalous. The possible role of pulmonary edema is discussed. Examination of these individuals 38 years later showed no physical changes believed to be related to their uranium exposure and no deposition of uranium could be detected

  15. Characterization and evolutionary implications of the triad Asp-Xxx-Glu in group II phosphopantetheinyl transferases.

    Science.gov (United States)

    Wang, Yue-Yue; Li, Yu-Dong; Liu, Jian-Bo; Ran, Xin-Xin; Guo, Yuan-Yang; Ren, Ni-Ni; Chen, Xin; Jiang, Hui; Li, Yong-Quan

    2014-01-01

    Phosphopantetheinyl transferases (PPTases), which play an essential role in both primary and secondary metabolism, are magnesium binding enzymes. In this study, we characterized the magnesium binding residues of all known group II PPTases by biochemical and evolutionary analysis. Our results suggested that group II PPTases could be classified into two subgroups, two-magnesium-binding-residue-PPTases containing the triad Asp-Xxx-Glu and three-magnesium-binding-residue-PPTases containing the triad Asp-Glu-Glu. Mutations of two three-magnesium-binding-residue-PPTases and one two-magnesium-binding-residue-PPTase indicate that the first and the third residues in the triads are essential to activities; the second residues in the triads are non-essential. Although variations of the second residues in the triad Asp-Xxx-Glu exist throughout the whole phylogenetic tree, the second residues are conserved in animals, plants, algae, and most prokaryotes, respectively. Evolutionary analysis suggests that: the animal group II PPTases may originate from one common ancestor; the plant two-magnesium-binding-residue-PPTases may originate from one common ancestor; the plant three-magnesium-binding-residue-PPTases may derive from horizontal gene transfer from prokaryotes.

  16. Meroterpenes from Marine Invertebrates: Structures, Occurrence, and Ecological Implications

    Science.gov (United States)

    Menna, Marialuisa; Imperatore, Concetta; D’Aniello, Filomena; Aiello, Anna

    2013-01-01

    Meroterpenes are widely distributed among marine organisms; they are particularly abundant within brown algae, but other important sources include microorganisms and invertebrates. In the present review the structures and bioactivities of meroterpenes from marine invertebrates, mainly sponges and tunicates, are summarized. More than 300 molecules, often complex and with unique skeletons originating from intra- and inter-molecular cyclizations, and/or rearrangements, are illustrated. The reported syntheses are mentioned. The issue of a potential microbial link to their biosynthesis is also shortly outlined. PMID:23685889

  17. Tax Implication of Structuring and Financing Mergers and Acquisitions

    Directory of Open Access Journals (Sweden)

    Cristian Ianca

    2008-09-01

    Full Text Available The structuring and financing of mergers and acquisitions has substantial tax consequences. The decision to acquire the assets or the shares of the target company should take into consideration, on one hand, the capital gains taxation at the transaction time and, on the other hand, the tax planning opportunities for the future. The tax burden can also be minimized by an optimum selection of the acquisition vehicle. The choice of a financing alternative should take into account the interest deductibility and the specific tax regulations of each jurisdiction concerned.

  18. Preliminary Guideline for the High Temperature Structure Integrity Assessment Procedure Part II. High Temperature Structural Integrity Assessment

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Jae Han; Kim, J. B.; Lee, H. Y.; Park, C. G.; Joo, Y. S.; Koo, G. H.; Kim, S. H

    2007-02-15

    A high temperature structural integrity assessment belongs to the Part II of a whole preliminary guideline for the high temperature structure. The main contents of this guideline are the evaluation procedures of the creep-fatigue crack initiation and growth in high temperature condition, the high temperature LBB evaluation procedure, and the inelastic evaluations of the welded joints in SFR structures. The methodologies for the proper inelastic analysis of an SFR structures in high temperatures are explained and the guidelines of inelastic analysis options using ANSYS and ABAQUS are suggested. In addition, user guidelines for the developed NONSTA code are included. This guidelines need to be continuously revised to improve the applicability to the design and analysis of the SFR structures.

  19. Implications of urban structure on carbon consumption in metropolitan areas

    International Nuclear Information System (INIS)

    Heinonen, Jukka; Junnila, Seppo

    2011-01-01

    Urban structure influences directly or indirectly the majority of all green house gas (GHG) emissions in cities. The prevailing belief is that dense metropolitan areas produce less carbon emissions on a per capita basis than less dense surrounding rural areas. Consequently, density targets have a major role in low-carbon urban developments. However, based on the results of this study, the connection seems unclear or even nonexistent when comprehensive evaluation is made. In this letter, we propose a hybrid life cycle assessment (LCA) method for calculating the consumption-based carbon footprints in metropolitan areas, i.e. carbon consumption, with the emphasis on urban structures. The method is input-output-based hybrid LCA, which operates with the existing data from the region. The study is conducted by performing an analysis of the carbon consumption in two metropolitan areas in Finland, including 11 cities. Both areas consist of a dense city core and a less dense surrounding suburban area. The paper will illustrate that the influence of urban density on carbon emissions is insignificant in the selected metropolitan areas. In addition, the utilized consumption-based method links the climate effects of city-level development to the global production of emissions.

  20. Structural Implications of Mutations Conferring Rifampin Resistance in Mycobacterium leprae.

    Science.gov (United States)

    Vedithi, Sundeep Chaitanya; Malhotra, Sony; Das, Madhusmita; Daniel, Sheela; Kishore, Nanda; George, Anuja; Arumugam, Shantha; Rajan, Lakshmi; Ebenezer, Mannam; Ascher, David B; Arnold, Eddy; Blundell, Tom L

    2018-03-22

    The rpoB gene encodes the β subunit of RNA polymerase holoenzyme in Mycobacterium leprae (M. leprae). Missense mutations in the rpoB gene were identified as etiological factors for rifampin resistance in leprosy. In the present study, we identified mutations corresponding to rifampin resistance in relapsed leprosy cases from three hospitals in southern India which treat leprosy patients. DNA was extracted from skin biopsies of 35 relapse/multidrug therapy non-respondent leprosy cases, and PCR was performed to amplify the 276 bp rifampin resistance-determining region of the rpoB gene. PCR products were sequenced, and mutations were identified in four out of the 35 cases at codon positions D441Y, D441V, S437L and H476R. The structural and functional effects of these mutations were assessed in the context of three-dimensional comparative models of wild-type and mutant M. leprae RNA polymerase holoenzyme (RNAP), based on the recently solved crystal structures of RNAP of Mycobacterium tuberculosis, containing a synthetic nucleic acid scaffold and rifampin. The resistance mutations were observed to alter the hydrogen-bonding and hydrophobic interactions of rifampin and the 5' ribonucleotide of the growing RNA transcript. This study demonstrates that rifampin-resistant strains of M. leprae among leprosy patients in southern India are likely to arise from mutations that affect the drug-binding site and stability of RNAP.

  1. Thermal-structural response of EBR-II major components under reactor operational transients

    International Nuclear Information System (INIS)

    Chang, L.K.; Lee, M.J.

    1983-01-01

    Until recently, the LMFBR safety research has been focused primarily on severe but highly unlikely accident, such as hypothetical-core-disruptive accidents (HCDA's), and not enough attention has been given to accident prevention, which is less severe but more likely sequence. The objective of the EBR-II operational reliability testing (ORT) is to demonstrate that the reactor can be designed and operated to prevent accident. A series of mild duty cycles and overpower transients were designed for accident prevention tests. An assessment of the EBR-II major plant components has been performed to assure structural integrity of the reactor plant for the ORT program. In this paper, the thermal-structural response and structural evaluation of the reactor vessel, the reactor-vessel cover, the intermediate heat exchanger (IHX) and the superheater are presented

  2. Synthesis and crystal structure of two lead (II) complexes with 1,10-phenanthroline ligand

    International Nuclear Information System (INIS)

    Olivera, Fiorella L.; Santillan, Guillermo A.

    2012-01-01

    Two coordination complexes have been synthesized by the reaction of lead nitrate (II) with 1,10-phenanthroline in methanol/water. The crystals of these complexes were obtained by using the diffusion method and structurally characterized by X-ray single crystal diffraction. Both complexes crystallized in the monoclinic space group P2 1 /c. The analysis by crystal X-ray diffraction reveals that in both complexes the coordination around the lead (II) ion is a distorted octahedral structure where the ion is bonded to the heterocyclic nitrogen atoms of chelating ligand 1,10-phenanthroline, three oxygen atoms of three nitrate groups and one oxygen from the water molecule. The difference between the complexes lies in the way of nitrate ion in presence of carboxylic acid aromatics. In addition, the crystal structure of complexes can be regarded as a 3D coordination polymer through Pb-O weak interactions, hydrogen bonds and π-π stacking interactions. (author).

  3. Nonlinear soil-structure interaction analysis of SIMQUAKE II. Final report

    International Nuclear Information System (INIS)

    Vaughan, D.K.; Isenberg, J.

    1982-04-01

    This report describes an analytic method for modeling of soil-structure interaction (SSI) for nuclear power plants in earthquakes and discusses its application to SSI analyses of SIMQUAKE II. The method is general and can be used to simulate a three-dimensional structural geometry, nonlinear site characteristics and arbitrary input ground shaking. The analytic approach uses the soil island concept to reduce SSI models to manageable size and cost. Nonlinear constitutive behavior of the soil is represented by the nonlinear, kinematic cap model. In addition, a debonding-rebonding soil-structure interface model is utilized to represent nonlinear effects which singificantly alter structural response in the SIMQUAKE tests. STEALTH, an explicit finite difference code, is used to perform the dynamic, soil-structure interaction analyses. Several two-dimensional posttest SSI analyses of model containment structures in SIMQUAKE II are performed and results compared with measured data. These analyses qualify the analytic method. They also show the importance of including debonding-rebonding at the soil-structure interface. Sensitivity of structural response to compaction characteristics of backfill material is indicated

  4. Wild dogma II: The role and implications of wild dogma for wild dog management in Australia

    Directory of Open Access Journals (Sweden)

    Benjamin L. ALLEN, Richard M. ENGEMAN, Lee R. ALLEN

    2011-12-01

    Full Text Available The studies of Allen (2011 and Allen et al. (2011 recently examined the methodology underpinning claims that dingoes provide net benefits to biodiversity by suppressing foxes and cats. They found most studies to have design flaws and/or observational methods that preclude valid interpretations from the data, describing most of the current literature as ‘wild dogma’. In this short supplement, we briefly highlight the roles and implications of wild dogma for wild dog management in Australia. We discuss nomenclature, and the influence that unreliable science can have on policy and practice changes related to apex predator management [Current Zoology 57 (6: 737–740, 2011].

  5. Implications of confining force field structures in hard hadronic processes

    International Nuclear Information System (INIS)

    Bengtsson, H.-U.

    1983-04-01

    This thesis is centered on the study of confining force field structures in hard scattering processes. Perturbative QCD provides the means of calculating any process on the parton level, but to be able accurately to describe the actual outcome of an event, one still needs a phenomenological model for how quarks and gluons transform into observable hadrons. One such model is based on the assumption that the particles are produced by the confining fields stretched between the partons. The actual particle distributions will then depend on the topology of the confining fields. We have developed a Monte Carlo program to simulate complete events in hard scattering, and we use this to study the properties of the confining field in different trigger situations. We further look at the amount of hard processes that can be expected in experiments that trigger on transverse energy sum (calorimeter experiments). Finally, we investigate charm production within our model. (author)

  6. Information–theoretic implications of quantum causal structures

    DEFF Research Database (Denmark)

    Chaves, Rafael; Majenz, Christian; Gross, David

    2015-01-01

    . However, no systematic method is known for treating such problems in a way that generalizes to quantum systems. Here, we describe a general algorithm for computing information–theoretic constraints on the correlations that can arise from a given causal structure, where we allow for quantum systems as well...... as classical random variables. The general technique is applied to two relevant cases: first, we show that the principle of information causality appears naturally in our framework and go on to generalize and strengthen it. Second, we derive bounds on the correlations that can occur in a networked architecture......It is a relatively new insight of classical statistics that empirical data can contain information about causation rather than mere correlation. First algorithms have been proposed that are capable of testing whether a presumed causal relationship is compatible with an observed distribution...

  7. Synthesis and Crystal Structures of Luminescent Mononuclear Ni(ii and Cd(ii Complexes with 1,10-phenanthroline

    Directory of Open Access Journals (Sweden)

    Ecaterina Tocana

    2017-12-01

    Full Text Available New supramolecular systems of Ni(II and Cd(II with 1,10-phenanthroline constructed by non-covalent interactions have been synthesized and characterized by single-crystal X-ray diffractometry. The smaller nickel(II ion forms a cis complex with outer-sphere perchlorates, while the cadmium(II ion forms a trans complex involving inner-sphere perchlorates. Both compoundsrevealintraligand-basedluminescentproperties.

  8. Synthesis, molecular structure, biological properties and molecular docking studies on Mn(II), Co(II) and Zn(II) complexes containing bipyridine-azide ligands.

    Science.gov (United States)

    Thamilarasan, Vijayan; Jayamani, Arumugam; Sengottuvelan, Nallathambi

    2015-01-07

    Metal complexes of the type Mn(bpy)2(N3)2 (1), Co(bpy)2(N3)2·3H2O (2) and Zn2(bpy)2(N3)4 (3) (Where bpy = 2,2-bipyridine) have been synthesized and characterized by elemental analysis and spectral (FT-IR, UV-vis) studies. The structure of complexes (1-3) have been determined by single crystal X-ray diffraction studies and the configuration of ligand-coordinated metal(II) ion was well described as distorted octahedral coordination geometry for Mn(II), Co(II) and distorted square pyramidal geometry for Zn(II) complexes. DNA binding interaction of these complexes (1-3) were investigated by UV-vis absorption, fluorescence circular dichroism spectral and molecular docking studies. The intrinsic binding constants Kb of complexes 1, 2 and 3 with CT-DNA obtained from UV-vis absorption studies were 8.37 × 10(4), 2.23 × 10(5) and 5.52 × 10(4) M(-1) respectively. The results indicated that the three complexes are able to bind to DNA with different binding affinity, in the order 2 > 1 > 3. Complexes (1-3) exhibit a good binding propensity to bovine serum albumin (BSA) proteins having relatively high binding constant values. Gel electrophoresis assay demonstrated the ability of the complexes 1-3 promote the cleavage ability of the pBR322 plasmid DNA in the presence of the reducing agent 3-mercaptopropionic acid (MPA) but with different cleavage mechanisms: the complex 3 cleaves DNA via hydrolytic pathway (T4 DNA ligase assay), while the DNA cleavage by complexes 1 and 2 follows oxidative pathway. The chemical nuclease activity follows the order: 2 > 1 > 3. The effects of various activators were also investigated and the nuclease activity efficacy followed the order MPA > GSH > H2O2 > Asc. The cytotoxicity studies of complexes 1-3 were tested in vitro on breast cancer cell line (MCF-7) and they found to be active. Copyright © 2014. Published by Elsevier Masson SAS.

  9. Observations of Radical Precursors during TexAQS II: Findings and Implications

    Science.gov (United States)

    Olaguer, E. P.; Lefer, B. L.; Rappenglueck, B.; Pinto, J. P.

    2009-12-01

    The Texas Environmental Research Consortium (TERC) sponsored and helped organize significant components of the Second Texas Air Quality Study (TexAQS II). Some of the TERC-sponsored experiments, most notably those associated with the TexAQS II Radical and Aerosol Measurement Project (TRAMP) sited on top of the Moody Tower at the University of Houston, found evidence for the importance of short-lived radical sources such as formaldehyde (HCHO) and nitrous acid (HONO) in increasing ozone productivity. During TRAMP, daytime HCHO pulses as large as 32 ppb were observed and attributed to industrial activities upwind in the Houston Ship Channel (HSC), and HCHO peaks as large as 52 ppb were detected by in-situ surface monitors in the HSC. In addition, an instrumented Piper Aztec aircraft observed plumes of apparent primary formaldehyde in flares from petrochemical facilities in the HSC. In one such combustion plume, depleted of ozone by large NOx emissions, the Piper Aztec measured an HCHO-to-CO ratio three times that of mobile sources. HCHO from uncounted primary sources or ozonolysis of underestimated olefin emissions could significantly increase ozone productivity in Houston beyond previous expectations. Simulations with the CAMx model show that additional emissions of HCHO from industrial flares can increase peak ozone in Houston by up to 30 ppb, depending on conditions in the planetary boundary layer. Other findings from TexAQS II include significant concentrations of HONO throughout the day, well in excess of current air quality model predictions, with large nocturnal vertical gradients indicating a surface or near-surface source of HONO, and large concentrations of night-time radicals (~30 ppt HO2). Additional HONO sources could increase daytime ozone by more than 10 ppb. Improving the representation of primary and secondary HCHO and HONO in air quality models could enhance the effectiveness of simulated control strategies, and thus make ozone attainment

  10. Analysis of a Mark II containment structure for hydrodynamic loads in suppression pool

    International Nuclear Information System (INIS)

    Bedrosian, B.

    1978-01-01

    During pressure-relief modes of BWR plant operation forcing signals are introduced into the suppression pool at discrete locations: exit nozzles of SRV discharge pipes (quenchers or ramsheads). These forcing signals are transmitted through the water of the suppression pool and, after reaching the pool boundaries, act as loadings on the containment structure wetted perimeter. The response of the containment structure is influenced by the presence of water as it interacts with the structure during application of the load. An adequate analysis must account for fluid-structure interaction (FSI) effects. This paper presents an exact formulation for solving the problem. FSI effects may become significant for a given geometry if the time history of loading and the dynamic properties of the coupled fluid-structure system satisfy a defined (system related) relationship. Results of analyses and parametric/sensitivity studies performed for the steel containment structure of an 1100 Mwe BWR nuclear plant of Mark II configuration are presented. (Author)

  11. Hovering hummingbird wing aerodynamics during the annual cycle. II. Implications of wing feather moult

    Science.gov (United States)

    Sapir, Nir; Elimelech, Yossef

    2018-01-01

    Birds usually moult their feathers in a particular sequence which may incur aerodynamic, physiological and behavioural implications. Among birds, hummingbirds are unique species in their sustained hovering flight. Because hummingbirds frequently hover-feed, they must maintain sufficiently high flight capacities even when moulting their flight feathers. A hummingbird wing consists of 10 primary flight feathers whose absence during moult may strongly affect wing performance. Using dynamic similarity rules, we compared time-accurate aerodynamic loads and flow field measurements over several wing geometries that follow the natural feather moult sequence of Calypte anna, a common hummingbird species in western North America. Our results suggest a drop of more than 20% in lift production during the early stages of the moult sequence in which mid-wing flight feathers are moulted. We also found that the wing's ability to generate lift strongly depended on the morphological integrity of the outer primaries and leading-edge. These findings may explain the evolution of wing morphology and moult attributes. Specifically, the high overlap between adjacent wing feathers, especially at the wing tip, and the slow sequential replacement of the wing feathers result in a relatively small reduction in wing surface area during moult with limited aerodynamic implications. We present power and efficiency analyses for hover flight during moult under several plausible scenarios, suggesting that body mass reduction could be a compensatory mechanism that preserves the energetic costs of hover flight. PMID:29515884

  12. Temperature and emission-line structure at the edges of H II regions

    International Nuclear Information System (INIS)

    Mallik, D.C.V.

    1975-01-01

    Models of ionization fronts located at the edges of expanding H ii regions are presented. These fronts are of the weak D-type and are preceded by shocks in the H i clouds. Since the energy input time is smaller than the cooling time, the gas is found to heat up to a high temperature immediately following ionization. At the trailing edge of the front, the temperature decreases and the ionized gas merges with the main bulk of the nebula where the physical processes are in equilibrium. The emission in O ii and N ii lines is greatly enhanced because of the high temperature at the front. The emission in these and other important lines is calculated and compared with Hβ. Effects of different velocities of flow, of different exciting stars, and of different gas densities on the structure of the fronts are also investigated

  13. Synthesis, structure, and magnetic properties of two 1-D helical coordination polymeric Cu(II) complexes

    Science.gov (United States)

    Bian, He-Dong; Yang, Xiao-E.; Yu, Qing; Chen, Zi-Lu; Liang, Hong; Yan, Shi-Ping; Liao, Dai-Zheng

    2008-01-01

    Two helical coordination polymeric copper(II) complexes bearing amino acid Schiff bases HL or HL', which are condensed from 2-hydroxy-1-naphthaldehyde with 2-aminobenzoic acid or L-valine, respectively, have been prepared and characterised by X-ray crystallography. In [CuL] n ( 1) the copper(II) atoms are bridged by syn- anti carboxylate groups giving infinite 1-D right-handed helical chains which are further connected by weak C-H⋯Cu interactions to build a 2-D network. While in [CuL'] n ( 2) the carboxylate group acts as a rare monatomic bridge to connect the adjacent copper(II) atoms leading to the formation of a left-handed helical chain. Magnetic susceptibility measurements indicate that 1 exhibits weak ferromagnetic interactions whereas an antiferromagnetic coupling is established for 2. The magnetic behavior can be satisfactorily explained on the basis of the structural data.

  14. Analysis of ribosomal protein gene structures: implications for intron evolution.

    Directory of Open Access Journals (Sweden)

    2006-03-01

    Full Text Available Many spliceosomal introns exist in the eukaryotic nuclear genome. Despite much research, the evolution of spliceosomal introns remains poorly understood. In this paper, we tried to gain insights into intron evolution from a novel perspective by comparing the gene structures of cytoplasmic ribosomal proteins (CRPs and mitochondrial ribosomal proteins (MRPs, which are held to be of archaeal and bacterial origin, respectively. We analyzed 25 homologous pairs of CRP and MRP genes that together had a total of 527 intron positions. We found that all 12 of the intron positions shared by CRP and MRP genes resulted from parallel intron gains and none could be considered to be "conserved," i.e., descendants of the same ancestor. This was supported further by the high frequency of proto-splice sites at these shared positions; proto-splice sites are proposed to be sites for intron insertion. Although we could not definitively disprove that spliceosomal introns were already present in the last universal common ancestor, our results lend more support to the idea that introns were gained late. At least, our results show that MRP genes were intronless at the time of endosymbiosis. The parallel intron gains between CRP and MRP genes accounted for 2.3% of total intron positions, which should provide a reliable estimate for future inferences of intron evolution.

  15. The depositional environments of Schöningen 13 II-4 and their archaeological implications.

    Science.gov (United States)

    Stahlschmidt, Mareike C; Miller, Christopher E; Ligouis, Bertrand; Goldberg, Paul; Berna, Francesco; Urban, Brigitte; Conard, Nicholas J

    2015-12-01

    Geoarchaeological research at the Middle Pleistocene site of Schöningen 13 II-4, often referred to as the Speerhorizont, has focused on describing and evaluating the depositional contexts of the well-known wooden spears, butchered horses, and stone tools. These finds were recovered from the transitional contact between a lacustrine marl and an overlying organic mud, originally thought to be a peat that accumulated in place under variable moisture conditions. The original excavators proposed that hominin activity, including hunting and butchery, occurred on a dry lake shore and was followed by a rapid sedimentation of organic deposits that embedded and preserved the artifacts. Our geoarchaeological analysis challenges this model. Here, we present evidence that the sediments of Schöningen 13 II-4 were deposited in a constantly submerged area of a paleolake. Although we cannot exclude the possibility that the artifacts were deposited during a short, extreme drying event, there are no sedimentary features indicative of surface exposure in the sediments. Accordingly, this paper explores three main alternative models of site formation: anthropogenic disposal of materials into the lake, a geological relocation of the artifacts, and hunting or caching on lake-ice. These models have different behavioral ramifications concerning hominin knowledge and exploitation of the landscape and their subsistence strategies. Copyright © 2015 Elsevier Ltd. All rights reserved.

  16. Synthesis and Crystal Structures of Ni(II)/(III) and Zn(II) Complexes with Schiff Base Ligands

    International Nuclear Information System (INIS)

    Koo, Bon Kweon

    2013-01-01

    Coordination polymers are of great interest due to their intriguing structural motifs and potential applications in optical, electronic, magnetic, and porous materials. The most commonly used strategy for designing such materials relies on the utilization of multidentate N- or Odonor ligands which have the capacity to bridge between metal centers to form polymeric structures. The Schiff bases with N,O,S donor atoms are an useful source as they are readily available and easily form stable complexes with most transition metal ions. Schiff bases are also important intermediates in synthesis of some bioactive compounds and are potent anti-bacterial, anti-fungal, anticancer and antiviral compounds. In this work, the Schiff bases, Hapb and Hbpb, derived from 2-acetylpyridene or 2-benzoylpyridine and benzhydrazide were taken as trifunctional (N,N,O) monobasic ligand (Scheme 1). This ligand is of important because the π-delocalization of charge and the configurational flexibility of their molecular chain can give rise to a great variety of coordination modes. Although many metal.Schiff base complexes have been reported, the 1D, 2D, and 3D networks of coordination polymers linked through the bridging of ligands such as dicyanamide, N(CN) 2 - as coligand have been little published. In the process of working to extend the dimensionality of the metal-Schiff base complexes using benzilic acid as a bridging ligand, we obtained three simple metal (II)/(III) complexes of acetylpyridine/2-benzoyl pyridine based benzhydrazide ligand. Therefore, we report here the synthesis and crystal structures of the complexes

  17. Structural and IR-spectroscopic characterization of cadmium and lead(II) acesulfamates

    Energy Technology Data Exchange (ETDEWEB)

    Echeverria, Gustavo A.; Piro, Oscar E. [Univ. Nacional de La Plata (Argentina). Dept. de Fisica y Inst. IFLP (CONICET- CCT-La Plata); Parajon-Costa, Beatriz S.; Baran, Enrique J. [Univ. Nacional de La Plata (Argentina). Centro de Quimica Inorganica (CEQUINOR/CONICET- CCT-La Plata)

    2017-07-01

    Cadmium and lead(II) acesulfamate, Cd(C{sub 4}H{sub 4}NO{sub 4}S){sub 2} . 2H{sub 2}O and Pb(C{sub 4}H{sub 4}NO{sub 4}S){sub 2}, were prepared by the reaction of acesulfamic acid and the respective metal carbonates in aqueous solution, and characterized by elemental analysis. Their crystal structures were determined by single crystal X-ray diffraction methods. The Cd(II) compound crystallizes in the monoclinic space group P2{sub 1}/c with Z=4 and the corresponding Pb(II) salt in the triclinic space group P anti 1 with Z=2. In both salts, acesulfamate acts both as a bi-dentate ligand through its nitrogen and carbonyl oxygen atoms and also as a mono-dentate ligand through this same oxygen atom, giving rise to polymeric structures; in the Pb(II) salt the ligand also binds the cation through its sulfoxido oxygen atoms. The FTIR spectra of the compounds were recorded and are briefly discussed. Some comparisons with other related acesulfamate and saccharinate complexes are made.

  18. Nitrate binding to Limulus polyphemus subunit type II hemocyanin and its functional implications

    NARCIS (Netherlands)

    Hazes, B; Magnus, KA; Kalk, KH; Bonaventura, C; Hol, WGJ

    1996-01-01

    The horseshoe crab, Limulus polyphemus, employs hemocyanin as an oxygen carrier in its hemolymph. This hemocyanin displays cooperative oxygen binding and heterotropic allosteric regulation by protons, chloride ions and divalent cations. Here, we report the crystal structure of Limulus polyphemus

  19. Structure and properties of dichloro(L-proline)cadmium(II) hydrate

    Energy Technology Data Exchange (ETDEWEB)

    Yukawa, Yasuhiko; Inomata, Yoshie; Takeuchi, Toshio [Jochi Univ., Tokyo (Japan). Faculty of Science and Technology

    1983-07-01

    An X-ray diffraction study of the title complex has been carried out. The crystal is orthorhombic, with the space group P2/sub 1/2/sub 1/2/sub 1/; Z=4, a=10.021(3), b=13.562(4), c=7.298(3) A. Block-diagonal least-squares refinements have led to the final R value of 0.035. The structure is very similar to that of dichloro(4-hydroxy-L-proline) cadmium(II), which has a one-dimensional polymer bridged by chlorine atoms and a carboxyl group like an infinite folding screen. The thermal behavior is, however, different from that of dichloro(4-hydroxy-L-proline) cadmium(II). The difference is likely to be due to a difference of the crystal structure, whether it contains intermolecular hydrogen bonds or not.

  20. Complexation of 1,3-dimorpholinopropane with Hg(II) and Zn(II) salts: Synthese, crystal structures and antibacterial studies

    Czech Academy of Sciences Publication Activity Database

    Goudarziafshar, H.; Yousefi, S.; Abbasityula, Y.; Dušek, Michal; Eigner, Václav; Rezaeivala, M.; Özbek, N.

    2015-01-01

    Roč. 31, č. 6 (2015), s. 1076-1084 ISSN 1001-4861 R&D Projects: GA ČR(CZ) GA14-03276S Institutional support: RVO:68378271 Keywords : crystal structure * 1,3-dimorpholinopropane * antibacterial activity * Hg(II) complex * Zn(II) complex Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 0.488, year: 2015

  1. Synthesis, crystal structure of and DFT calculations on bisglycinato-bis[p-(hydroxymethylpyridine]nickel(II

    Directory of Open Access Journals (Sweden)

    FANG FANG JIAN

    2010-09-01

    Full Text Available The main aim of this study was to investigate the relationship between mIn tA new Ni(II complex of bisglycinato-bis[p-(hydroxylmethylpy-ridine] was synthesized and characterized by elemental analysis, IR, UV–Vis spectroscopy and X-ray single crystal diffraction analysis. The thermal stability of the title complex was also determined. The complex adopts a distorted octahedral geometry and possesses inversion symmetry with the Ni(II ion as the center of inversion. Density function theory (DFT calculations of the structure, electronic absorption spectra, electron structure and natural population analysis (NPA at the B3LYP/LANL2DZ level of theory were performed. The predicted geometric parameters and electronic spectra were compared with the experimental values and they supported each other. The NPA results indicate that the electronic transitions were mainly derived from the contribution of an intra-ligand (IL transition, a ligand-to-metal charge transfer (LMCT transition and a d-d transition. The electron structure calculations suggest that the central Ni(II ion uses its 4s and 3d orbitals to form covalent bonds with coordinated N and O atoms. The calculated bond orders are also consistent with the thermal decomposition results. Based on vibrational analysis, the thermodynamic properties of the title complex were predicted and the correlative equations between these thermodynamic properties and temperature are also reported.

  2. Structure, magnetic properties, polarized neutron diffraction, and theoretical study of a copper(II) cubane.

    Science.gov (United States)

    Aronica, Christophe; Chumakov, Yurii; Jeanneau, Erwann; Luneau, Dominique; Neugebauer, Petr; Barra, Anne-Laure; Gillon, Béatrice; Goujon, Antoine; Cousson, Alain; Tercero, Javier; Ruiz, Eliseo

    2008-01-01

    The paper reports the synthesis, X-ray and neutron diffraction crystal structures, magnetic properties, high field-high frequency EPR (HF-EPR), spin density and theoretical description of the tetranuclear CuII complex [Cu4L4] with cubane-like structure (LH2=1,1,1-trifluoro-7-hydroxy-4-methyl-5-aza-hept-3-en-2-one). The simulation of the magnetic behavior gives a predominant ferromagnetic interaction J1 (+30.5 cm(-1)) and a weak antiferromagnetic interaction J2 (-5.5 cm(-1)), which correspond to short and long Cu-Cu distances, respectively, as evidence from the crystal structure [see formulate in text]. It is in agreement with DFT calculations and with the saturation magnetization value of an S=2 ground spin state. HF-EPR measurements at low temperatures (5 to 30 K) provide evidence for a negative axial zero-field splitting parameter D (-0.25+/-0.01 cm(-1)) plus a small rhombic term E (0.025+/-0.001 cm(-1), E/D = 0.1). The experimental spin distribution from polarized neutron diffraction is mainly located in the basal plane of the CuII ion with a distortion of yz-type for one CuII ion. Delocalization on the ligand (L) is observed but to a smaller extent than expected from DFT calculations.

  3. Behavioral implications of mechanistic ecology II: the African rainbow lizard, Agama agama

    Energy Technology Data Exchange (ETDEWEB)

    Porter, W.P.; James, F.C.

    1979-01-01

    The daily and seasonal activity of the African rainbow lizard, Agama agama is predicted in terms of heat transfer models for the microenvironment and the lizard. The models, originally developed for the temperate Mohave Desert and for the desert iguana, Dipsosaurus dorsalis, have been refined and are applicable to a tropical area and a tropical species. Field microclimate measurements and observations of lizard activity and food consumption by different sizes of lizards are consistent with these models. Environmental constraints on activity times, sun vs shade locations, height above the ground and postures are described. The sensitivity of the metabolic predictions to different maximum temperature preferences and behavioral options are discussed. The balance between maintenance energy savings via lower thermoregulatory temperatures and time available in different parts of the microenvironment are examined. A simple predator-prey interaction illustrates the substantial effect of climate in modifying amount of time both prey and predator would be expected to be active simultaneously in the tropics vs a temperate desert. Comparisons are made between A. agama and the desert iguana, D. dorsalis for daily and seasonal maintenance requirements and their implications for seasonal changes in growth and reproductive potential.

  4. Genetic and epigenetic features in radiation sensitivity. Part II: implications for clinical practice and radiation protection

    International Nuclear Information System (INIS)

    Bourguignon, Michel H.; Gisone, Pablo A.; Perez, Maria R.; Michelin, Severino; Dubner, Diana; Giorgio, Marina di; Carosella, Edgardo D.

    2005-01-01

    Recent progress especially in the field of gene identification and expression has attracted greater attention to the genetic and epigenetic susceptibility to cancer, possibly enhanced by ionising radiation. This issue is especially important for radiation therapists since hypersensitive patients may suffer from adverse effects in normal tissues following standard radiation therapy, while normally sensitive patients could receive higher doses of radiation, offering a better likelihood of cure for malignant tumours. Although only a small percentage of individuals are ''hypersensitive'' to radiation effects, all medical specialists using ionising radiation should be aware of the aforementioned progress in medical knowledge. The present paper, the second of two parts, reviews human disorders known or strongly suspected to be associated with hypersensitivity to ionising radiation. The main tests capable of detecting such pathologies in advance are analysed, and ethical issues regarding genetic testing are considered. The implications for radiation protection of possible hypersensitivity to radiation in a part of the population are discussed, and some guidelines for nuclear medicine professionals are proposed. (orig.)

  5. Ultra-Lightweight Nanocomposite Foams and Sandwich Structures for Space Structures Applications, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — Space structures that are ultra-lightweight, and have gas barrier property, space durability, radiation resistance, EMI shielding, and high impact resistance are...

  6. Structural insight into activity enhancement and inhibition of H64A carbonic anhydrase II by imidazoles

    Directory of Open Access Journals (Sweden)

    Mayank Aggarwal

    2014-03-01

    Full Text Available Human carbonic anhydrases (CAs are zinc metalloenzymes that catalyze the hydration and dehydration of CO2 and HCO3−, respectively. The reaction follows a ping-pong mechanism, in which the rate-limiting step is the transfer of a proton from the zinc-bound solvent (OH−/H2O in/out of the active site via His64, which is widely believed to be the proton-shuttling residue. The decreased catalytic activity (∼20-fold lower with respect to the wild type of a variant of CA II in which His64 is replaced with Ala (H64A CA II can be enhanced by exogenous proton donors/acceptors, usually derivatives of imidazoles and pyridines, to almost the wild-type level. X-ray crystal structures of H64A CA II in complex with four imidazole derivatives (imidazole, 1-methylimidazole, 2-methylimidazole and 4-methylimidazole have been determined and reveal multiple binding sites. Two of these imidazole binding sites have been identified that mimic the positions of the `in' and `out' rotamers of His64 in wild-type CA II, while another directly inhibits catalysis by displacing the zinc-bound solvent. The data presented here not only corroborate the importance of the imidazole side chain of His64 in proton transfer during CA catalysis, but also provide a complete structural understanding of the mechanism by which imidazoles enhance (and inhibit when used at higher concentrations the activity of H64A CA II.

  7. A temperature-dependent theory for HeII: Application to the liquid structure factor

    International Nuclear Information System (INIS)

    Chela-Flores, J.; Ghassib, H.B.

    1981-08-01

    A temperature-dependent theory is presented for HeII, which is based on both a gauge-theoretic formulation as well as a mean-field (Hartree) approach. A simple model calculation is then performed within this framework for the liquid structure factor of the system. In particular, explicit expressions are obtained for the low-momentum-transfer and low-temperature limits, which seem to conform with the available experimental data. Further, the curvature of the structure factor is predicted, under these circumstances, to be only mildly dependent on temperature. Throughout, we compare and contrast with other theoretical attempts, including Feynman's. (author)

  8. Equilibrium vortex structures of type-II/1 superconducting films with washboard pinning landscapes

    Science.gov (United States)

    Wei, C. A.; Xu, X. B.; Xu, X. N.; Wang, Z. H.; Gu, M.

    2018-05-01

    We numerically study the equilibrium vortex structures of type-II/1 superconducting films with a periodic quasi-one-dimensional corrugated substrate. We show as a function of substrate period and pinning strength that, the vortex system displays a variety of vortex phases including arrays consisted of vortex clumps with different morphologies, ordered vortex stripes parallel and perpendicular to pinning troughs, and ordered one-dimensional vortex chains. Our simulations are helpful in understanding the structural modulations for extensive systems with both competing interactions and competing periodicities.

  9. OR TEP-II: a FORTRAN Thermal-Ellipsoid Plot Program for crystal structure illustrations

    International Nuclear Information System (INIS)

    Johnson, C.K.

    1976-03-01

    A computer program is described for drawing crystal structure illustrations using a mechanical plotter. Ball-and-stick type illustrations of a quality suitable for publication are produced with either spheres or thermal-motion probability ellipsoids on the atomic sites. The program can produce stereoscopic pairs of illustrations which aid in the visualization of complex packing arrangements of atoms and thermal motion patterns. Interatomic distances, bond angles, and principal axes of thermal motion are also calculated to aid the structural study. The most recent version of the program, OR TEP-II, has a hidden-line-elimination feature to omit those portions of atoms or bonds behind other atoms or bonds

  10. Concept and structure of instrumentation and control of the Atucha II nuclear power plant

    International Nuclear Information System (INIS)

    Garzon, D.; Roca, J.L.

    1987-01-01

    The general structure of instrumentation and control of Atucha II nuclear power plant as well as the technologies used, are described: concepts of functional decentralization and physical centralization; concept of functional group and functional complex; description of the technologies used (physical support) in the project of plant instrumentation and control; description of the different automation levels on the basis of concepts of control interface, automatism, regulation, group and subgroup controls; principles of signal conditioning; concept of announcement of alarms and state: supervisory computer, description of HAS (Hard wired Alarm System) and CAS (Computer Alarm System); application of the above mentioned structure to the project of another type of plants. (Author)

  11. OR TEP-II: a FORTRAN Thermal-Ellipsoid Plot Program for crystal structure illustrations

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, C.K.

    1976-03-01

    A computer program is described for drawing crystal structure illustrations using a mechanical plotter. Ball-and-stick type illustrations of a quality suitable for publication are produced with either spheres or thermal-motion probability ellipsoids on the atomic sites. The program can produce stereoscopic pairs of illustrations which aid in the visualization of complex packing arrangements of atoms and thermal motion patterns. Interatomic distances, bond angles, and principal axes of thermal motion are also calculated to aid the structural study. The most recent version of the program, OR TEP-II, has a hidden-line-elimination feature to omit those portions of atoms or bonds behind other atoms or bonds.

  12. Structure of a Complete Mediator-RNA Polymerase II Pre-Initiation Complex.

    Science.gov (United States)

    Robinson, Philip J; Trnka, Michael J; Bushnell, David A; Davis, Ralph E; Mattei, Pierre-Jean; Burlingame, Alma L; Kornberg, Roger D

    2016-09-08

    A complete, 52-protein, 2.5 million dalton, Mediator-RNA polymerase II pre-initiation complex (Med-PIC) was assembled and analyzed by cryo-electron microscopy and by chemical cross-linking and mass spectrometry. The resulting complete Med-PIC structure reveals two components of functional significance, absent from previous structures, a protein kinase complex and the Mediator-activator interaction region. It thereby shows how the kinase and its target, the C-terminal domain of the polymerase, control Med-PIC interaction and transcription. Copyright © 2016 Elsevier Inc. All rights reserved.

  13. Electronic structure and electric fields gradients of crystalline Sn(II) and Sn(IV) compounds

    International Nuclear Information System (INIS)

    Terra, J.; Guenzburger, D.

    1991-01-01

    The electronic structures of clusters representing crystalline compounds of Sn(II) and Sn(IV) were investigated, employing the first-principles Discrete Variational method and Local Density theory. Densities of states and related parameters were obtained and compared with experimental measurements and with results from band structure calculations. Effects of cluster size and of cluster truncated bonds are discussed. Electric field gradients at the Sn nucleus were calculated; results are analysed in terms of charge distribution and chemical bonding in the crystals. (author)

  14. Environmental control implications of generating electric power from coal. Technology status report. Volume II

    Energy Technology Data Exchange (ETDEWEB)

    None

    1976-12-01

    This is the first in a series of reports evaluating environmental control technologies applicable to the coal-to-electricity process. The technologies are described and evaluated from an engineering and cost perspective based upon the best available information obtained from utility experience and development work in progress. Environmental control regulations and the health effects of pollutants are also reviewed. Emphasis is placed primarily upon technologies that are now in use. For SO/sub 2/ control, these include the use of low sulfur coal, cleaned coal, or flue-gas desulfurization systems. Electrostatic precipitators and fabric filters used for the control of particulate matter are analyzed, and combustion modifications for NO/sub x/ control are described. In each area, advanced technologies still in the development stage are described briefly and evaluated on the basis of current knowledge. Fluidized-bed combustion (FBC) is a near-term technology that is discussed extensively in the report. The potential for control of SO/sub 2/ and NO/sub x/ emissions by use of FBC is analyzed, as are the resulting solid waste disposal problems, cost estimates, and its potential applicability to electric utility systems. Volume II presents the detailed technology analyses complete with reference citations. This same material is given in condensed form in Volume I without references. A brief executive summary is also given in Volume I.

  15. Coordination structure of adsorbed Zn(II) at Water-TiO2 interfaces

    Energy Technology Data Exchange (ETDEWEB)

    He, G.; Pan, G.; Zhang, M.; Waychunas, G.A.

    2011-01-15

    The local structure of aqueous metal ions on solid surfaces is central to understanding many chemical and biological processes in soil and aquatic environments. Here, the local coordination structure of hydrated Zn(II) at water-TiO{sub 2} interfaces was identified by extended X-ray absorption fine structure (EXAFS) and X-ray absorption near-edge structure (XANES) spectroscopy combined with density functional theory (DFT) calculations. A nonintegral coordination number of average {approx}4.5 O atoms around a central Zn atom was obtained by EXAFS analysis. DFT calculations indicated that this coordination structure was consistent with the mixture of 4-coordinated bidentate binuclear (BB) and 5-coordinated bidentate mononuclear (BM) metastable equilibrium adsorption (MEA) states. The BB complex has 4-coordinated Zn, while the monodentate mononuclear (MM) complex has 6-coordinated Zn, and a 5-coordinated adsorbed Zn was found in the BM adsorption mode. DFT calculated energies showed that the lower-coordinated BB and BM modes were thermodynamically more favorable than the higher-coordinated MM MEA state. The experimentally observed XANES fingerprinting provided additional direct spectral evidence of 4- and 5-coordinated Zn-O modes. The overall spectral and computational evidence indicated that Zn(II) can occur in 4-, 5-, and 6-oxygen coordinated sites in different MEA states due to steric hindrance effects, and the coexistence of different MEA states formed the multiple coordination environments.

  16. An Overview of Materials Structures for Extreme Environments Efforts for 2015 SBIR Phases I and II

    Science.gov (United States)

    Nguyen, Hung D.; Steele, Gynelle C.

    2017-01-01

    Technological innovation is the overall focus of NASA's Small Business Innovation Research (SBIR) program. The program invests in the development of innovative concepts and technologies to help NASA's mission directorates address critical research and development needs for Agency projects. This report highlights innovative SBIR 2015 Phase I and II projects that specifically address areas in Materials and Structures for Extreme Environments, one of six core competencies at NASA Glenn Research Center. Each article describes an innovation, defines its technical objective, and highlights NASA applications as well as commercial and industrial applications. Ten technologies are featured: metamaterials-inspired aerospace structures, metallic joining to advanced ceramic composites, multifunctional polyolefin matrix composite structures, integrated reacting fluid dynamics and predictive materials degradation models for propulsion system conditions, lightweight inflatable structural airlock (LISA), copolymer materials for fused deposition modeling 3-D printing of nonstandard plastics, Type II strained layer superlattice materials development for space-based focal plane array applications, hydrogenous polymer-regolith composites for radiation-shielding materials, a ceramic matrix composite environmental barrier coating durability model, and advanced composite truss printing for large solar array structures. This report serves as an opportunity for NASA engineers, researchers, program managers, and other personnel to learn about innovations in this technology area as well as possibilities for collaboration with innovative small businesses that could benefit NASA programs and projects.

  17. Cortical mechanics and myosin-II abnormalities associated with post-ovulatory aging: implications for functional defects in aged eggs

    Science.gov (United States)

    Mackenzie, Amelia C.L.; Kyle, Diane D.; McGinnis, Lauren A.; Lee, Hyo J.; Aldana, Nathalia; Robinson, Douglas N.; Evans, Janice P.

    2016-01-01

    young eggs, by ∼40% in the cortical region where the metaphase II spindle is sequestered and by ∼50% in the domain to which sperm bind and fuse (P eggs with a zinc ionophore (P = 0.003), as is parthenogenesis induced by inhibition of mitogen-activated kinase (MAPK) 3/1 [also known as extracellular signal-regulated kinase (ERK)1/2] or MLCK. Inhibition of MLCK with ML-7 also results in effects that mimic those of post-ovulatory aging: fertilized ML-7-treated eggs show both impaired fertilization and increased extents of polyspermy, and ML-7-treated young eggs have several membrane abnormalities that are shared by post-ovulatory aged eggs. LIMITATIONS, REASONS FOR CAUTION These studies were done with mouse oocytes, and it remains to be fully determined how these findings from mouse oocytes would compare with other species. For studies using methods not amenable to analysis of large sample sizes and data are limited to what images one can capture (e.g. SEM), data should be interpreted conservatively. WIDER IMPLICATIONS OF THE FINDINGS These data provide insights into causes of reproductive failures at later post-copulatory times. LARGE SCALE DATA Not applicable. STUDY FUNDING AND COMPETING INTEREST(S) This project was supported by R01 HD037696 and R01 HD045671 from the NIH to J.P.E. Cortical tension studies were supported by R01 GM66817 to D.N.R. The authors declare there are no financial conflicts of interest. PMID:26921397

  18. Syntheses, structural characterization and spectroscopic studies of cadmium(II)-metal(II) cyanide complexes with 4-(2-aminoethyl)pyridine

    Science.gov (United States)

    Karaağaç, Dursun; Kürkçüoğlu, Güneş Süheyla; Şenyel, Mustafa; Hökelek, Tuncer

    2017-02-01

    Three new cadmium(II)-metal(II) cyanide complexes, [Cd(4aepy)2(H2O)2][Ni(CN)4] (1), [Cd(4aepy)2(H2O)2][Pd(CN)4] (2) and [Cd(4aepy)2(H2O)2][Pt(CN)4] (3) [4aepy = 4-(2-aminoethyl)pyridine], have been synthesized and characterized by elemental, thermal, FT-IR and Raman spectral analyses. The crystal structures of 1 and 2 have been determined by single crystal X-ray diffraction technique, in which they crystallize in the monoclinic system and C2/c space group. The M(II) [M(II) = Ni(II), Pd(II) and Pt(II)] ions are coordinated with the carbon atoms of the four cyanide groups in the square planar geometries and the [M(CN)4]2- ions act as counter ions. The Cd(II) ions display an N4O2 coordination sphere with a distorted octahedral geometry, the nitrogen donors belonging to four molecules of the organic 4aepy that act as unidentate ligands and two oxygen atoms from aqua ligands. 3D supramolecular structures of 1 and 2 were occurred by M⋯π and hydrogen bonding (Nsbnd H⋯N and Osbnd H⋯N) interactions. Vibrational assignments of all the observed bands were given and the spectral properties were also supported the crystal structures of the complexes. A possible decompositions of the complexes were investigated in the temperature range 30-800 °C in the static atmosphere.

  19. WISDOM-II: Screening against multiple targets implicated in malaria using computational grid infrastructures

    Directory of Open Access Journals (Sweden)

    Kenyon Colin

    2009-05-01

    on computational grids in finding hits against three different targets (PfGST, PfDHFR, PvDHFR (wild type and mutant forms implicated in malaria. Grid-enabled virtual screening approach is proposed to produce focus compound libraries for other biological targets relevant to fight the infectious diseases of the developing world.

  20. Lead(ii) soaps: crystal structures, polymorphism, and solid and liquid mesophases.

    Science.gov (United States)

    Martínez-Casado, F J; Ramos-Riesco, M; Rodríguez-Cheda, J A; Redondo-Yélamos, M I; Garrido, L; Fernández-Martínez, A; García-Barriocanal, J; da Silva, I; Durán-Olivencia, M; Poulain, A

    2017-07-05

    The long-chain members of the lead(ii) alkanoate series or soaps, from octanoate to octadecanoate, have been thoroughly characterized by means of XRD, PDF analysis, DSC, FTIR, ssNMR and other techniques, in all their phases and mesophases. The crystal structures at room temperature of all of the members of the series are now solved, showing the existence of two polymorphic forms in the room temperature crystal phase, different to short and long-chain members. Only nonanoate and decanoate present both forms, and this polymorphism is proven to be monotropic. At higher temperature, these compounds present a solid mesophase, defined as rotator, a liquid crystal phase and a liquid phase, all of which have a similar local arrangement. Since some lead(ii) soaps appear as degradation compounds in oil paintings, the solved crystal structures of lead(ii) soaps can now be used as fingerprints for their detection using X-ray diffraction. Pair distribution function analysis on these compounds is very similar in the same phases and mesophases for the different members, showing the same short range order. This observation suggests that this technique could also be used in the detection of these compounds in disordered phases or in the initial stages of formation in paintings.

  1. The UCSD HIRES/Keck I Damped Lyα Abundance Database. II. The Implications

    Science.gov (United States)

    Prochaska, Jason X.; Wolfe, Arthur M.

    2002-02-01

    We present a comprehensive analysis of the damped Lyα (DLA) abundance database presented in the first paper of this series. This database provides a homogeneous set of abundance measurements for many elements including Si, Cr, Ni, Zn, Fe, Al, S, Co, O, and Ar from 38 DLA systems with zabs>1.5. With little exception, these DLA systems exhibit very similar relative abundances. There is no significant correlation in X/Fe with [Fe/H] metallicity, and the dispersion in X/Fe is small at all metallicity. We search the database for trends indicative of dust depletion and in a few cases find strong evidence. Specifically, we identify a correlation between [Si/Ti] and [Zn/Fe] which is unambiguous evidence for depletion. Following Hou and colleagues, we present [X/Si] abundances against [Si/H]+logN(HI) and note trends of decreasing X/Si with increasing [Si/H]+logN(HI) which argue for dust depletion. Similarly, comparisons of [Si/Fe] and [Si/Cr] against [Si/H] indicate significant depletion at [Si/H]>-1 but suggest essentially dust-free damped systems at [Si/H]0.25 dex as [Zn/Fe]-->0 and that the [Si/Fe] values exhibit a plateau of ~0.3 dex at [Si/H]good agreement with our previous work, but we emphasize two differences: (1) the unweighted and N(H I)-weighted [Fe/H] mean metallicities now have similar values at all epochs except z>3.5, where small number statistics dominate the N(H I)-weighted mean; and (2) there is no evolution in the mean [Fe/H] metallicity from z=1.7 to 3.5 but possibly a marked drop at higher redshift. We conclude with a general discussion on the physical nature of the DLA systems. We stress the uniformity of the DLA chemical abundances which indicates that the protogalaxies identified with DLA systems have very similar enrichment histories, i.e., a nearly constant relative contribution from Type Ia and Type II supernovae. The DLA systems also show constant relative abundances within a given system, which places strict constraints on the mixing timescales

  2. Structure and Function of p97 and Pex1/6 Type II AAA+ Complexes.

    Science.gov (United States)

    Saffert, Paul; Enenkel, Cordula; Wendler, Petra

    2017-01-01

    Protein complexes of the Type II AAA+ (ATPases associated with diverse cellular activities) family are typically hexamers of 80-150 kDa protomers that harbor two AAA+ ATPase domains. They form double ring assemblies flanked by associated domains, which can be N-terminal, intercalated or C-terminal to the ATPase domains. Most prominent members of this family include NSF (N-ethyl-maleimide sensitive factor), p97/VCP (valosin-containing protein), the Pex1/Pex6 complex and Hsp104 in eukaryotes and ClpB in bacteria. Tremendous efforts have been undertaken to understand the conformational dynamics of protein remodeling type II AAA+ complexes. A uniform mode of action has not been derived from these works. This review focuses on p97/VCP and the Pex1/6 complex, which both structurally remodel ubiquitinated substrate proteins. P97/VCP plays a role in many processes, including ER- associated protein degradation, and the Pex1/Pex6 complex dislocates and recycles the transport receptor Pex5 from the peroxisomal membrane during peroxisomal protein import. We give an introduction into existing knowledge about the biochemical and cellular activities of the complexes before discussing structural information. We particularly emphasize recent electron microscopy structures of the two AAA+ complexes and summarize their structural differences.

  3. Synthesis, structural characterization, and pro-apoptotic activity of 1-indanone thiosemicarbazone platinum(II) and palladium(II) complexes: potential as antileukemic agents.

    Science.gov (United States)

    Gómez, Natalia; Santos, Diego; Vázquez, Ramiro; Suescun, Leopoldo; Mombrú, Alvaro; Vermeulen, Monica; Finkielsztein, Liliana; Shayo, Carina; Moglioni, Albertina; Gambino, Dinorah; Davio, Carlos

    2011-08-01

    In the search for alternative chemotherapeutic strategies against leukemia, various 1-indanone thiosemicarbazones, as well as eight novel platinum(II) and palladium(II) complexes, with the formula [MCl₂(HL)] and [M(HL)(L)]Cl, derived from two 1-indanone thiosemicarbazones were synthesized and tested for antiproliferative activity against the human leukemia U937 cell line. The crystal structure of [Pt(HL1)(L1)]Cl·2MeOH, where L1=1-indanone thiosemicarbazone, was solved by X-ray diffraction. Free thiosemicarbazone ligands showed no antiproliferative effect, but the corresponding platinum(II) and palladium(II) complexes inhibited cell proliferation and induced apoptosis. Platinum(II) complexes also displayed selective apoptotic activity in U937 cells but not in peripheral blood monocytes or the human hepatocellular carcinoma HepG2 cell line used to screen for potential hepatotoxicity. Present findings show that, in U937 cells, 1-indanone thiosemicarbazones coordinated to palladium(II) were more cytotoxic than those complexed with platinum(II), although the latter were found to be more selective for leukemic cells suggesting that they are promising compounds with potential therapeutic application against hematological malignancies. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Halide/pseudohalide complexes of cadmium(II) with benzimidazole: Synthesis, crystal structures and fluorescence properties

    Science.gov (United States)

    Zhao, Hai-Yan; Yang, Fu-Li; Li, Na; Wang, Xiao-Jing

    2017-11-01

    Two new dinuclear Cd(II) complexes, [CdL1Cl2]2·H2O (1) and [CdL1(N3)2]2·CH3OH (2) and one dicyanamide bridged one-dimensional polynuclear network [CdL1(μ1,5-dca)dca]n (3) of the potentially tridentate NNN-donor Schiff base 2-((1H-benzimidazol-2-yl-ethylimino)-methyl)pyridine (L1) and another dinucler Cd(II) complex [CdL2Cl(dca)]2 (4) of a similar NNN-donor Schiff base ligand 2-((1H-benzimidazol-2-yl-propylimino)-methyl)pyridine (L2), have been synthesized and characterized by elemental analyses, IR and single crystal X-ray crystallography. The ligands L1 and L2 are [1 + 1] condensation products of pyridine-2-carbaldehyde with 2-aminoethyl-1H-benzimidazole and 2-aminopropyl-1H-benzimidazole, respectively. In the complexes 1 and 4 the two Cd(II) centers are held together by the bridged chloride ligands, while in 2 the two Cd(II) centers are bridged by μ1,1-azide ions. Complex 3 has a one-dimensional infinite chain structure in which Cd(II) ions are bridged by single dicyanamide groups in end-to-end fashion. All the metal centers have a distorted octahedral geometry and H-bonding or π⋯π interactions are operative to bind the complex units in the solid state. Furthermore, these complexes have been investigated by thermogravimetric analyses and fluorescence spectra.

  5. Adsorption and desorption of Cd(II) onto titanate nanotubes and efficient regeneration of tubular structures

    International Nuclear Information System (INIS)

    Wang, Ting; Liu, Wen; Xu, Nan; Ni, Jinren

    2013-01-01

    Highlights: ► Satisfactory reuse of TNTs due to easy regeneration of tubular structures. ► TNTs regeneration using only 2% of NaOH needed for virgin TNTs preparation. ► Excellent regeneration attributed to steady TNTs skeleton and complex form of TNTs-OCd + OH − onto adsorbed TNTs. -- Abstract: Efficient regeneration of desorbed titanate nanotubes (TNTs) was investigated with cycled Cd(II) adsorption and desorption processes. After desorption of Cd (II) from TNTs using 0.1 M HNO 3 , regeneration could be simply achieved with only 0.2 M NaOH at ambient temperature, i.e. 2% of the NaOH needed for virgin TNTs preparation at 130 °C. The regenerated TNTs displayed similar adsorption capacity of Cd(II) even after six recycles, while significant reduction could be detected for desorbed TNTs without regeneration. The virgin TNTs, absorbed TNTs, desorbed TNTs and regenerated TNTs were systematically characterized. As results, the ion-exchange mechanism with Na + in TNTs was convinced with obvious change of -TiO(ONa) 2 by FTIR spectroscopy. The easy recovery of the damaged tubular structures proved by TEM and XRD was ascribed to asymmetric distribution of H + and Na + on the surface side and interlayer region of TNTs. More importantly, the cost-effective regeneration was found possibly related to complex form of TNTs-OCd + OH − onto the adsorbed TNTs, which was identified with help of X-ray photoelectron spectroscopy, and further indicated due to high relevance to an unexpected mole ratio of 1:1 between exchanged Na + and absorbed Cd(II)

  6. Crystal structure of metallo DNA duplex containing consecutive Watson-Crick-like T-Hg(II)-T base pairs.

    Science.gov (United States)

    Kondo, Jiro; Yamada, Tom; Hirose, Chika; Okamoto, Itaru; Tanaka, Yoshiyuki; Ono, Akira

    2014-02-24

    The metallo DNA duplex containing mercury-mediated T-T base pairs is an attractive biomacromolecular nanomaterial which can be applied to nanodevices such as ion sensors. Reported herein is the first crystal structure of a B-form DNA duplex containing two consecutive T-Hg(II)-T base pairs. The Hg(II) ion occupies the center between two T residues. The N3-Hg(II) bond distance is 2.0 Å. The relatively short Hg(II)-Hg(II) distance (3.3 Å) observed in consecutive T-Hg(II)-T base pairs suggests that the metallophilic attraction could exist between them and may stabilize the B-form double helix. To support this, the DNA duplex is largely distorted and adopts an unusual nonhelical conformation in the absence of Hg(II). The structure of the metallo DNA duplex itself and the Hg(II)-induced structural switching from the nonhelical form to the B-form provide the basis for structure-based design of metal-conjugated nucleic acid nanomaterials. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. Solving nucleic acid structures by molecular replacement: examples from group II intron studies

    International Nuclear Information System (INIS)

    Marcia, Marco; Humphris-Narayanan, Elisabeth; Keating, Kevin S.; Somarowthu, Srinivas; Rajashankar, Kanagalaghatta; Pyle, Anna Marie

    2013-01-01

    Strategies for phasing nucleic acid structures by molecular replacement, using both experimental and de novo designed models, are discussed. Structured RNA molecules are key players in ensuring cellular viability. It is now emerging that, like proteins, the functions of many nucleic acids are dictated by their tertiary folds. At the same time, the number of known crystal structures of nucleic acids is also increasing rapidly. In this context, molecular replacement will become an increasingly useful technique for phasing nucleic acid crystallographic data in the near future. Here, strategies to select, create and refine molecular-replacement search models for nucleic acids are discussed. Using examples taken primarily from research on group II introns, it is shown that nucleic acids are amenable to different and potentially more flexible and sophisticated molecular-replacement searches than proteins. These observations specifically aim to encourage future crystallographic studies on the newly discovered repertoire of noncoding transcripts

  8. Covalent structures of potato tuber lipases (patatins) and implications for vacuolar import

    DEFF Research Database (Denmark)

    Welinder, Karen Gjesing; Jørgensen, Malene

    that the path is via the Golgi apparatus. However, the vacuolar targeting signal has never been identified for this storage and defence protein, which amounts to 25-40% of tuber protein. We propose that a six-residue ct-propeptide, -ANKASY-COO- composes this signal. The crystallographic structure...... the Danish Research Council for Technology and Production, and grant 2052-03-0022 from the Danish Research Agency.   Reference Welinder KG, Jørgensen M (2009) Covalent structures of potato tuber lipases (patatins) and implications for vacuolar import. J. Biol. Chem., Feb 2009; doi:10.1074/jbc.M809674200....

  9. Examining the Impact of Structural Racism on Food Insecurity: Implications for Addressing Racial/Ethnic Disparities.

    Science.gov (United States)

    Odoms-Young, Angela; Bruce, Marino A

    Food insecurity is defined as "a household-level economic and social condition of limited or uncertain access to adequate food." While, levels of food insecurity in the United States have fluctuated over the past 20 years; disparities in food insecurity rates between people of color and whites have continued to persist. There is growing recognition that discrimination and structural racism are key contributors to disparities in health behaviors and outcomes. Although several promising practices to reduce food insecurity have emerged, approaches that address structural racism and discrimination may have important implications for alleviating racial/ethnic disparities in food insecurity and promoting health equity overall.

  10. Mn(HPO3): A new manganese (II) phosphite with a condensed structure

    International Nuclear Information System (INIS)

    Chung, U-Chan; Mesa, Jose L.; Pizarro, Jose L.; Jubera, Veronique; Lezama, Luis; Arriortua, Maria I.; Rojo, Teofilo

    2005-01-01

    A new manganese (II) phosphite with the formula Mn(HPO 3 ) has been synthesised under mild hydrothermal conditions and autogenous pressure. Large pink coloured single crystals were obtained, allowing the resolution of the structure by x-ray diffraction. Mn(HPO 3 ) crystallises in the P2 1 /c monoclinic space group with a=8.036(3) A, b=8.240(3) A, c=10.410(3) A, β=124.73(3) deg. and Z=8. The structure consists of a three-dimensional, compact framework of edge sharing MnO 6 octahedra linked to phosphite groups via oxygens. The presence of the phosphite anion has been confirmed by IR spectroscopy. Mn(HPO 3 ) presents a high thermal stability limit of 580 deg. C, before rapid transformation to Mn 2 P 2 O 7 occurs. Photoluminescence and diffuse reflectance spectroscopy studies show the presence of high spin Mn(II) in significantly distorted octahedral coordination with Dq and Racah parameters of Dq=820, B=910 and C=3135 cm -1 . The ESR spectra, performed at different temperatures, are isotropic with a g-value of 2.00(1). Magnetic measurements indicate global antiferromagnetic interactions with a ferromagnetic transition at 15 K, attributed to a canting of the antiferromagneticaly aligned spins. - Graphical abstract: Crystal structure of Mn(HPO 3 )

  11. Structural Fluctuations and Thermophysical Properties of Molten II-VI Compounds

    Science.gov (United States)

    Su, Ching-Hua; Zhu, Shen; Li, Chao; Scripa, R.; Lehoczky, Sandra L.; Kim, Y. W.; Baird, J. K.; Lin, B.; Ban, Heng; Benmore, Chris

    2003-01-01

    The objectives of the project are to conduct ground-based experimental and theoretical research on the structural fluctuations and thermophysical properties of molten II-VI compounds to enhance the basic understanding of the existing flight experiments in microgravity materials science programs as well as to study the fundamental heterophase fluctuation phenomena in these melts by: 1) conducting neutron scattering analysis and measuring quantitatively the relevant thermophysical properties of the II-VI melts (such as viscosity, electrical conductivity, thermal diffusivity and density) as well as the relaxation characteristics of these properties to advance the understanding of the structural properties and the relaxation phenomena in these melts and 2) performing theoretical analyses on the melt systems to interpret the experimental results. All the facilities required for the experimental measurements have been procured, installed and tested. It has long been recognized that liquid Te presents a unique case having properties between those of metals and semiconductors. The electrical conductivity for Te melt increases rapidly at melting point, indicating a semiconductor-metal transition. Te melts comprise two features, which are usually considered to be incompatible with each other: covalently bound atoms and metallic-like behavior. Why do Te liquids show metallic behavior? is one of the long-standing issues in liquid metal physics. Since thermophysical properties are very sensitive to the structural variations of a melt, we have conducted extensive thermophysical measurements on Te melt.

  12. Dissecting protein loops with a statistical scalpel suggests a functional implication of some structural motifs.

    Science.gov (United States)

    Regad, Leslie; Martin, Juliette; Camproux, Anne-Claude

    2011-06-20

    One of the strategies for protein function annotation is to search particular structural motifs that are known to be shared by proteins with a given function. Here, we present a systematic extraction of structural motifs of seven residues from protein loops and we explore their correspondence with functional sites. Our approach is based on the structural alphabet HMM-SA (Hidden Markov Model - Structural Alphabet), which allows simplification of protein structures into uni-dimensional sequences, and advanced pattern statistics adapted to short sequences. Structural motifs of interest are selected by looking for structural motifs significantly over-represented in SCOP superfamilies in protein loops. We discovered two types of structural motifs significantly over-represented in SCOP superfamilies: (i) ubiquitous motifs, shared by several superfamilies and (ii) superfamily-specific motifs, over-represented in few superfamilies. A comparison of ubiquitous words with known small structural motifs shows that they contain well-described motifs as turn, niche or nest motifs. A comparison between superfamily-specific motifs and biological annotations of Swiss-Prot reveals that some of them actually correspond to functional sites involved in the binding sites of small ligands, such as ATP/GTP, NAD(P) and SAH/SAM. Our findings show that statistical over-representation in SCOP superfamilies is linked to functional features. The detection of over-represented motifs within structures simplified by HMM-SA is therefore a promising approach for prediction of functional sites and annotation of uncharacterized proteins.

  13. Electron transfer and atom exchange between aqueous Fe(II) and structural Fe(III) in clays. Role in U and Hg(II) transformations

    Energy Technology Data Exchange (ETDEWEB)

    Scherer, Michelle [Univ. of Iowa, Iowa City, IA (United States)

    2016-08-31

    During this project, we investigated Fe electron transfer and atom exchange between aqueous Fe(II) and structural Fe(III) in clay minerals. We used selective chemical extractions, enriched Fe isotope tracer experiments, computational molecular modeling, and Mössbauer spectroscopy. Our findings indicate that structural Fe(III) in clay minerals is reduced by aqueous Fe(II) and that electron transfer occurs when Fe(II) is sorbed to either basal planes and edge OH-groups of clay mineral. Findings from highly enriched isotope experiments suggest that up to 30 % of the Fe atoms in the structure of some clay minerals exhanges with aqueous Fe(II). First principles calculations using a small polaron hopping approach suggest surprisingly fast electron mobility at room temperature in a nontronite clay mineral and are consistent with temperature dependent Mössbauer data Fast electron mobility suggests that electrons may be able to conduct through the mineral fast enough to enable exchange of Fe between the aqueous phase and clay mineral structure. over the time periods we observed. Our findings suggest that Fe in clay minerals is not as stable as previously thought.

  14. Trans-ligand-dependent arrangement (bent or linear) of Pt II-bound dialkylcyanamide ligands: Molecular structure of trans-dichloro(dimethylcyanamide)(dimethyl sulfoxide)platinum(II)

    Science.gov (United States)

    Anisimova, Tatyana B.; Bokach, Nadezhda A.; Fritsky, Igor O.; Haukka, Matti

    2011-11-01

    The title compound, trans-[PtCl 2(NCNMe 2)(Me 2SO)], is the first example of the structurally characterized Pt II species having the nitrile and the sulfoxide ligands in the trans-position to each other. The most significant feature of this structure is the non-linear arrangement of the Pt sbnd N1 sbnd C1 fragment providing the rare case of the bent form of the dialkylcyanamide ligand.

  15. Determination of Ni(II) crystal structure by powder x-ray diffraction ...

    African Journals Online (AJOL)

    X-ray powder diffraction pattern was used to determine the length of the unit cell, “a”, the lattice structure type, and the number of atoms per unit cell of Ni(II) crystal. The “a” value was determined to be 23.66 ± 0.005 Å, particle size of 34.87 nm, volume 13.24 Å and Strain value ε = 9.8 x 10-3. The cell search on PXRD patterns ...

  16. Can Cu(II) ions be doped into the crystal structure of potassium hydrogen tartrate?

    OpenAIRE

    Srinivasan, Bikshandarkoil R.; Remesh, H.

    2015-01-01

    The differing binding preferences of the hydrogen tartrate ligand (HC4H4O6)- namely {\\mu}7-octadentate mode for potassium ion and bidentate mode for cupric ion rules out the doping (incorporation) of any Cu(II) ion into the crystal structure of potassium hydrogen tartrate. Hence, the claim of growth of copper doped potassium hydrogen tartrate viz. K0.96Cu0.04C4H5O6 by Mathivanan and Haris, Indian J Pure App Phys 51 (2013) 851-859 is untenable.

  17. Photometrical analysis of the Neck-Line structure of Comet Bennet 1970II

    International Nuclear Information System (INIS)

    Fulle, M.; Sedmak, G.

    1988-01-01

    The Kimura and Liu (1977) analysis of the motion in space of cometary dust tail grains, which furnished information on the size-dependence of the dust ejection velocity from the inner coma and the size distribution on a millimetric scale, is presently applied to the Neck-Line Structure (NLS) displayed by Comet Bennett 1970II at the begining of May, 1970. Attention is given to two photographs of the comet which have been analyzed by digital image processing in order to extract reliable photometric data; the strong excess of millimetric grains noted is in agreement with the Fulle (1987) results for preperihelion times. 24 references

  18. Carborane-containing urea-based inhibitors of glutamate carboxypeptidase II: Synthesis and structural characterization

    Czech Academy of Sciences Publication Activity Database

    Youn, S.; Kim, K.I.; Ptáček, Jakub; Ok, K.; Nováková, Zora; Kim, Y.; Koo, J.; Bařinka, Cyril; Byun, Y.

    2015-01-01

    Roč. 25, č. 22 (2015), s. 5232-5236 ISSN 0960-894X R&D Projects: GA ČR GAP301/12/1513; GA MŠk(CZ) ED1.1.00/02.0109 Grant - others:GA MŠk(CZ) CZ.1.07/2.3.00/30.0045 Institutional support: RVO:86652036 Keywords : Carborane * Glutamate carboxypeptidase II * X-ray crystal structure Subject RIV: FR - Pharmacology ; Medidal Chemistry Impact factor: 2.486, year: 2015

  19. Structural diversity of three Cu(II) compounds based on a new tripodal zwitterionic ligand: Syntheses, structures and properties

    Science.gov (United States)

    Zhou, Jie; Zhao, Jing-Song; Feng, Jing; Zhang, Xiao-Feng; Xu, Jian; Du, Lin; Xie, Ming-Jin; Zhao, Qi-Hua

    2018-03-01

    An exploration of reactions of 1,1‧,1″-(benzene-1,3,5-triyltris(methylene))tris(4-carboxypyridinium)-tribromide (H3LBr3) with Cu(II) salt under different pH conditions has led to the formation of three complexes, [Cu(HL)2(H2O)3]·4(ClO4)·3H2O (1), [Cu2(HL)(μ3-OH)(μ2-H2O)(H2O)2]·4(ClO4)·6H2O (2), and [Cu3(L)2Cl6(H2O)4]·4H2O (3). Single-crystal X-ray analyses revealed that complex 1 displays a discrete mononuclear structure with the ligand in a bowl-shaped configuration. Complex 2 possesses a tetranuclear 1D beaded chain structure. While complex 3 features a discrete trinuclear 'H-type' structure with the ligand in a chair-like configuration. The distinct compositions and structures of 1-3 are mainly ascribed to the different pH values of the reaction solution, the influences of anions, as well as the configurations which the zwitterion ligands adopt. The magnetic properties of 2, and the photoluminescence properties of 2, and 3 have been investigated. Moreover, powder X-ray diffraction, infrared spectroscopy, and elemental analysis were also performed.

  20. Structural, spectral, DFT and biological studies on macrocyclic mononuclear ruthenium (II) complexes

    Science.gov (United States)

    Muthukkumar, M.; Kamal, C.; Venkatesh, G.; Kaya, C.; Kaya, S.; Enoch, Israel V. M. V.; Vennila, P.; Rajavel, R.

    2017-11-01

    Macrocyclic mononuclear ruthenium (II) complexes have been synthesized by condensation method [Ru (L1, L2, L3) Cl2] L1 = (C36 H31 N9), L2= (C42H36N8), L3= (C32H32 N8)]. These ruthenium complexes have been established by elemental analyses and spectroscopic techniques (Fourier transform infrared spectroscopy (FT-IR), 1H- nuclear magnetic resonance (NMR), 13C- NMR and Electrospray ionization mass spectrometry (ESI-MS)). The coordination mode of the ligand has been confirmed and the octahedral geometry around the ruthenium ion has been revealed. Binding affinity and binding mode of ruthenium (II) complexes with Bovine serum Albumin (BSA) have been characterized by Emission spectra analysis. UV-Visible and fluorescence spectroscopic techniques have also been utilized to examine the interaction between ligand and its complexes L1, L2, & L3 with BSA. Chemical parameters and molecular structure of Ru (II) complexes L1H, L2H, & L3H have been determined by DFT coupled with B3LYP/6-311G** functional in both the gaseous and aqueous phases.

  1. The crystal structure of paramagnetic copper(ii) oxalate (CuC2O4):

    DEFF Research Database (Denmark)

    Christensen, Axel Nørlund; Lebech, Bente; Andersen, Niels Hessel

    2014-01-01

    Synthetic copper(ii) oxalate, CuC2O4, was obtained in a precipitation reaction between a copper(ii) solution and an aqueous solution of oxalic acid. The product was identified from its conventional X-ray powder patterns which match that of the copper mineral Moolooite reported to have...... the composition CuC2O4·0.44H2O. Time resolved in situ investigations of the thermal decomposition of copper(ii) oxalate using synchrotron X-ray powder diffraction showed that in air the compound converts to Cu2O at 215 °C and oxidizes to CuO at 345 °C. Thermo gravimetric analysis performed in an inert Ar....... The crystal structure consists of a random stacking of CuC2O4 micro-crystallites where half the Cu-atoms are placed at (2a) and the other half at (2b) positions with the corresponding oxalate molecules centred around the corresponding (2b) and (2a) site positions, respectively. The diffraction patterns...

  2. Synthesis, structure and luminescence properties of zinc (II) complexes with terpyridine derivatives as ligands

    International Nuclear Information System (INIS)

    Chen Xuegang; Zhou Quanguo; Cheng Yanxiang; Geng Yanhou; Ma Dongge; Xie Zhiyuan; Wang Lixiang

    2007-01-01

    Five zinc (II) complexes (1-5) with 4'-phenyl-2,2':6',2''-terpyridine (ptpy) derivatives as ligands have been synthesized and fully characterized. The para-position of phenyl in ptpy is substituted by the group (R), i.e. tert-butyl (t-Bu), hexyloxy (OHex), carbazole-9-yl (Cz), naphthalen-1-yl-phenyl-amine-N-yl (NPA) and diphenyl amine-N-yl (DPA), with different electron-donating ability. With increasing donor ability of the R, the emission color of the complexes in film was modulated from violet (392 nm) to reddish orange (604 nm). The photoexcited luminescence exhibits significant solvatochromism because the emission of the complexes involves the intra-ligand charge transfer (ILCT) excited state. The electrochemical investigations show that the complexes with stronger electro-donating substituent have lower oxidation potential and then higher HOMO level. The electroluminescence (EL) properties of these zinc (II) complexes were studied with the device structure of ITO/PEDOT/Zn (II) complex: PBD:PMMA/BCP/AlQ/LiF/Al. Complexes 3, 4 and 5 exhibit EL wavelength at 552, 600 and 609 nm with maximum current efficiency of 5.28, 2.83 and 2.00 cd/A, respectively

  3. Crystal structure of the coordination polymer [FeIII2{PtII(CN4}3

    Directory of Open Access Journals (Sweden)

    Maksym Seredyuk

    2015-01-01

    Full Text Available The title complex, poly[dodeca-μ-cyanido-diiron(IIItriplatinum(II], [FeIII2{PtII(CN4}3], has a three-dimensional polymeric structure. It is built-up from square-planar [PtII(CN4]2− anions (point group symmetry 2/m bridging cationic [FeIIIPtII(CN4]+∞ layers extending in the bc plane. The FeII atoms of the layers are located on inversion centres and exhibit an octahedral coordination sphere defined by six N atoms of cyanide ligands, while the PtII atoms are located on twofold rotation axes and are surrounded by four C atoms of the cyanide ligands in a square-planar coordination. The geometrical preferences of the two cations for octahedral and square-planar coordination, respectively, lead to a corrugated organisation of the layers. The distance between neighbouring [FeIIIPtII(CN4]+∞ layers corresponds to the length a/2 = 8.0070 (3 Å, and the separation between two neighbouring PtII atoms of the bridging [PtII(CN4]2− groups corresponds to the length of the c axis [7.5720 (2 Å]. The structure is porous with accessible voids of 390 Å3 per unit cell.

  4. Tracers of Chromospheric Structure. I. Observations of Ca II K and Hα in M Dwarfs

    Science.gov (United States)

    Walkowicz, Lucianne M.; Hawley, Suzanne L.

    2009-02-01

    We report on our observing program4This paper is based on observations obtained with the Apache Point Observatory 3.5 m telescope, which is owned and operated by the Astrophysical Research Consortium. Some of the data presented herein were obtained at the W. M. Keck Observatory, which is operated as a scientific partnership among the California Institute of Technology, the University of California and the National Aeronautics and Space Administration. The Observatory was made possible by the generous financial support of the W. M. Keck Foundation. to capture simultaneous spectra of Ca II and Balmer lines in a sample of nearby M3 dwarfs. Our goal is to investigate the chromospheric temperature structure required to produce these lines at the observed levels. We find a strong positive correlation between instantaneous measurements of Ca II K and the Balmer lines in active stars, although these lines may not be positively correlated in time-resolved measurements. The relationship between Hα and Ca II K remains ambiguous for weak and intermediate activity stars, with Hα absorption corresponding to a range of Ca II K emission. A similar relationship is also observed between Ca II K and the higher-order Balmer lines. As our sample consists of a single spectral type, correlations between these important chromospheric tracers cannot be ascribed to continuum effects, as suggested by other authors. These data confirm prior nonsimultaneous observations of the Hα line behavior with increasing activity, showing an initial increase in the Hα absorption with increasing Ca II K emission, prior to Hα filling in and eventually becoming a pure emission line in the most active stars. We also compare our optical measurements with archival UV and X-ray measurements, finding a positive correlation between the chromospheric and coronal emission for both high and intermediate activity stars. We compare our results with previous determinations of the active fraction of low-mass stars

  5. The Structure of the Young Star Cluster NGC 6231. II. Structure, Formation, and Fate

    Science.gov (United States)

    Kuhn, Michael A.; Getman, Konstantin V.; Feigelson, Eric D.; Sills, Alison; Gromadzki, Mariusz; Medina, Nicolás; Borissova, Jordanka; Kurtev, Radostin

    2017-12-01

    The young cluster NGC 6231 (stellar ages ˜2-7 Myr) is observed shortly after star formation activity has ceased. Using the catalog of 2148 probable cluster members obtained from Chandra, VVV, and optical surveys (Paper I), we examine the cluster’s spatial structure and dynamical state. The spatial distribution of stars is remarkably well fit by an isothermal sphere with moderate elongation, while other commonly used models like Plummer spheres, multivariate normal distributions, or power-law models are poor fits. The cluster has a core radius of 1.2 ± 0.1 pc and a central density of ˜200 stars pc-3. The distribution of stars is mildly mass segregated. However, there is no radial stratification of the stars by age. Although most of the stars belong to a single cluster, a small subcluster of stars is found superimposed on the main cluster, and there are clumpy non-isotropic distributions of stars outside ˜4 core radii. When the size, mass, and age of NGC 6231 are compared to other young star clusters and subclusters in nearby active star-forming regions, it lies at the high-mass end of the distribution but along the same trend line. This could result from similar formation processes, possibly hierarchical cluster assembly. We argue that NGC 6231 has expanded from its initial size but that it remains gravitationally bound.

  6. Isostructural and cage-specific replacement occurring in sII hydrate with external CO2/N2 gas and its implications for natural gas production and CO2 storage

    International Nuclear Information System (INIS)

    Seo, Young-ju; Park, Seongmin; Kang, Hyery; Ahn, Yun-Ho; Lim, Dongwook; Kim, Se-Joon; Lee, Jaehyoung; Lee, Joo Yong; Ahn, Taewoong; Seo, Yongwon; Lee, Huen

    2016-01-01

    Highlights: • The structural sustainability of sII hydrate is demonstrated during the replacement. • The experimental evidence of isostructural replacement is revealed. • The cage-specific replacement in sII hydrates allows long-term CO 2 storage. • The compositions and extent of replacement are cross-checked by GC and NMR analyses. - Abstract: A replacement technique has been regarded as a promising strategy for both CH 4 exploitation from gas hydrates and CO 2 sequestration into deep-ocean reservoirs. Most research has been focused on replacement reactions that occur in sI hydrates due to their prevalence in natural gas hydrates. However, sII hydrates in nature have been also discovered in some regions, and the replacement mechanism in sII hydrates significantly differs from that in sI hydrates. In this study, we have intensively investigated the replacement reaction of sII (C 3 H 8 + CH 4 ) hydrate by externally injecting CO 2 /N 2 (50:50) gas mixture with a primary focus on powder X-ray diffraction, Raman spectroscopy, NMR spectroscopy, and gas chromatography analyses. In particular, it was firstly confirmed that there was no structural transformation during the replacement of C 3 H 8 + CH 4 hydrate with CO 2 /N 2 gas injection, indicating that sII hydrate decomposition followed by sI hydrate formation did not occur. Furthermore, the cage-specific replacement pattern of the C 3 H 8 + CH 4 hydrate revealed that CH 4 replacement with N 2 in the small cages of sII was more significant than C 3 H 8 replacement with CO 2 in the large cages of sII. The total extent of the replacement for the C 3 H 8 + CH 4 hydrate was cross-checked by NMR and GC analyses and found to be approximately 54%. Compared to the replacement for CH 4 hydrate with CO 2 /N 2 gas, the lower extent of the replacement for the C 3 H 8 + CH 4 hydrate with CO 2 /N 2 gas was attributable to the persistent presence of C 3 H 8 in the large cages and the lower content of N 2 in the feed gas. The

  7. Preparation, structural characterization, and catalytic performance of Pd(II) and Pt(II) complexes derived from cellulose Schiff base

    Science.gov (United States)

    Baran, Talat; Yılmaz Baran, Nuray; Menteş, Ayfer

    2018-05-01

    In this study, we reported production, characterization, and catalytic behavior of two novel heterogeneous palladium(II) and platinum(II) catalysts derived from cellulose biopolymer. In order to eliminate the use of toxic organic or inorganic solvents and to reduce the use of excess energy in the coupling reactions, we have developed a very simple, rapid, and eco-friendly microwave irradiation protocol. The developed microwave-assisted method of Suzuki cross coupling reactions produced excellent reaction yields in the presence of cellulose supported palladium and platinum (II) catalysts. Moreover, the catalysts easily regenerated after simple filtration, and they gave good reusability. This study revealed that the designed catalysts and method provide clean, simple, rapid, and impressive catalytic performance for Suzuki coupling reactions.

  8. Measurements of Extensive Aerosol Optical Properties During TexAQS II: Implications for PM Compliance and Planning

    Science.gov (United States)

    Wright, M. E.; Atkinson, D. B.; Luke, W. T.

    2007-12-01

    In 2000, the Houston-Galveston Area (HGA) was designated as a non-attainment area for several criteria air pollutants by the US EPA. In order to meet the requirements of the federal Clean Air Act, the Second Texas Air Quality Study (TexAQS II) was designed to update the State Implementation Plan (SIP) by providing scientific air quality data over 18 months from June 2005 to October 2006. The data presented here was collected as part of the Texas Radical and Aerosol Measurement Program (TRAMP), a substudy of TexAQS II. Bulk aerosol optical properties were measured for six weeks atop the 60 m high Southwest Moody Tower on the University of Houston campus. The measurements were collected using a cavity ring-down transmissometer/nephelometer (CRDT/N) and consisted of the extensive aerosol coefficients: extinction (bext) at 532 and 1064 nm and scattering (bscat) at 530nm. In addition to daily and whole study averages and calculated mass values, positive correlations between the 1064 nm extinction and 532 nm absorption (babs = bext - bscat) values are displayed for this study period for the first time. Correlation between the particle scattering coefficient and the sum of AMS measured (UNH - PI: R. Griffin) sulfate and organic particle mass concentrations as well as covariance between optical properties and O3, CO and NOx values (ARL/NOAA - PI: W. Luke) are also examined. No correlation is expected between coarse particles (PM10), which are typically primary biogenic suspended soil minerals or windblown dust, and high ozone concentrations. Ozone levels are highest during periods of low wind when coarse particulate is likely to be at a minimum. On the other hand, secondary particles and O3 should be correlated on short time scales because both species tend to have the same precursors, NOx and VOC's, and formation of particles is favored during stagnant conditions. Fine particles (PM2.5) should also correlate with CO since both species have a common emission source. Wind

  9. Synthesis, NMR characterization, X-ray crystal structure of Co(II) Ni(II) and Cu(II) complexes of a pyridine containing self-assembling

    International Nuclear Information System (INIS)

    Ranjbar, M.; Taghavipour, M.; Moghimi, A.; Aghabozorg, H.

    2002-01-01

    In the recent years, the self-assembling systems have been attracted chemists. The intermolecular bond in such systems mainly consists of ion pairing and hydrogen bonding [1,2]. The reaction between self-assembling system liquid LH 2 (py dc=2,6-pyridinedicarboxylic acid and py da=2,6- pyridine diamin) with cobalt (II) nitrate, nickel (II) chloride, and copper (II) acetate in water leads to the formation of self- assemble coordination complexes, [py da.H] 2 [M(py dc) 2 ]. H 2 O, M=Co(II),Ni(II), and Cu(II). The characterization was performed using elemental analysis, ESI mass spectroscopy, 1 H and 13 C NMR and X-ray crystallography. The crystal systems are monoclinic with space group P2 1 /n and four molecules per unit cell. These complexes shows 13 C NMR resonances of cationic counter ion [(py dc,H)] + in DMSO- d 6 but no signal corresponding to the two coordinated ligands [py dc] 2- The metal atoms are six-coordinated with a distorted octahedral geometry. The two [py de] 2- units are almost perpendicular to each other

  10. Design issues and implications for the structural integrity and lifetime of fusion power plant components

    International Nuclear Information System (INIS)

    Karditas, P.J.

    1996-05-01

    This review discusses, with example calculations, the criteria, and imposed constraints and limitations, for the design of fusion components and assesses the implications for successful design and power plant operation. The various loading conditions encountered during the operation of a tokamak lead to structural damage and possible failure by such mechanisms as yielding, thermal creep rupture and fatigue due to thermal cycling, plastic strain cycling (ratcheting), crack growth-propagation and radiation induced swelling and creep. Of all the possible damage mechanisms, fatigue, creep and their combination are the most important in the structural design and lifetime of fusion power plant components operating under steady or load varying conditions. Also, the effect of neutron damage inflicted onto the structural materials and the degradation of key properties is of major concern in the design and lifetime prediction of components. Structures are classified by, and will be restricted by existing or future design codes relevant to medium and high temperature power plant environments. The ways in which existing design codes might be used in present and near future design activities, and the implications, are discussed; the desirability of an early start towards the development of fusion-specific design codes is emphasised. (UK)

  11. Integrity management of offshore structures and its implication on computation of structural action effects and resistance

    Science.gov (United States)

    Moan, T.

    2017-12-01

    An overview of integrity management of offshore structures, with emphasis on the oil and gas energy sector, is given. Based on relevant accident experiences and means to control the associated risks, accidents are categorized from a technical-physical as well as human and organizational point of view. Structural risk relates to extreme actions as well as structural degradation. Risk mitigation measures, including adequate design criteria, inspection, repair and maintenance as well as quality assurance and control of engineering processes, are briefly outlined. The current status of risk and reliability methodology to aid decisions in the integrity management is briefly reviewed. Finally, the need to balance the uncertainties in data, methods and computational efforts and the cautious use and quality assurance and control in applying high fidelity methods to avoid human errors, is emphasized, and with a plea to develop both high fidelity as well as efficient, simplified methods for design.

  12. Sorption Mechanisms of Cesium on Cu II2Fe II(CN) 6and Cu II3[Fe III(CN) 6] 2Hexacyanoferrates and Their Relation to the Crystalline Structure

    Science.gov (United States)

    Ayrault, S.; Jimenez, B.; Garnier, E.; Fedoroff, M.; Jones, D. J.; Loos-Neskovic, C.

    1998-12-01

    CuII2FeII(CN)6·xH2O and CuII3[FeIII(CN)6]2·xH2O can be prepared with reproducible chemical compositions and structures after careful washing. They have cubicFmoverline3mstructures with iron vacancies. In CuII2FeII(CN)6, copper occupies two different sites: Cu1 in position 4blinked to Fe through the CN groups, and Cu2 not linked to the CN groups and partially occupying the interstitial 24epositions. The second type of site is not present in CuII3[FeIII(CN)6]2. Sorption kinetics and isotherms were determined for cesium on both hexacyanoferrates by batch experiments. On CuII3[FeIII(CN)6]2, the maximum uptake is only 0.073 Cs/Fe (at./at.). On CuII2FeII(CN)6, the uptake reaches 1.5 Cs/Fe. The sorption kinetics include at least two steps: at1/2variation until approximately 72 h and then a slow evolution studied up to 6 months. The sorption mechanism is complex. The main process seems to be diffusion of ion pairs, followed by a reorganization of the solid, resulting in one or more new solid phases. The presence of the Cu2 site seems to play a favorable role in the sorption. Owing to its good midterm stability and the first rapid step of exchange, CuII2FeII(CN)6·xH2O seems to be one of the most promising compounds for the recovery of cesium from nuclear liquid wastes.

  13. Hyperfine structure in the Gd II spectrum and the nuclear electric quadrupole moment of 157Gd

    International Nuclear Information System (INIS)

    Clieves, H.P.; Steudel, A.

    1979-01-01

    The hyperfine structure of 157 Gd was investigated in 20 Gd II lines by means of a photoelectric recording Fabry-Perot interferometer with digital data processing. The hyperfine splitting factors, A and B, were obtained by computer fits to the observed line structures. Using a multiconfigurational set of wave functions in intermediate coupling derived by Wyart, mono-electronic parameters were deduced by a parametric treatment. The nuclear electric quadrupole moment of 157 Gd was evaluated from the quadrupole interaction of the 5d electron in 4f 7 5d6s, the 5d electron in 4f 7 5d6p, and the 6p electron in 4f 7 5d6p. The three values obtained for the quadrupole moment agree very well. The final result, corrected for Sternheimer shielding, is Q( 157 Gd) = 1.34(7) x 10 -24 cm 2 . (orig.) [de

  14. An Overview of 2014 SBIR Phase I and Phase II Materials Structures for Extreme Environments

    Science.gov (United States)

    Nguyen, Hung D.; Steele, Gynelle C.; Morris, Jessica R.

    2015-01-01

    NASA's Small Business Innovation Research (SBIR) program focuses on technological innovation by investing in development of innovative concepts and technologies to help NASA mission directorates address critical research needs for Agency programs. This report highlights nine of the innovative SBIR 2014 Phase I and Phase II projects that emphasize one of NASA Glenn Research Center's six core competencies-Materials and Structures for Extreme Environments. The technologies cover a wide spectrum of applications such as high temperature environmental barrier coating systems, deployable space structures, solid oxide fuel cells, and self-lubricating hard coatings for extreme temperatures. Each featured technology describes an innovation, technical objective, and highlights NASA commercial and industrial applications. This report provides an opportunity for NASA engineers, researchers, and program managers to learn how NASA SBIR technologies could help their programs and projects, and lead to collaborations and partnerships between the small SBIR companies and NASA that would benefit both.

  15. Fine-structure excitation of Fe II and Fe III due to collisions with electrons

    Science.gov (United States)

    Wan, Yier; Qi, Yueying; Favreau, Connor; Loch, Stuart; Stancil, P.; Ballance, Connor; McLaughlin, Brendan

    2018-06-01

    Atomic data of iron peak elements are of great importance in astronomical observations. Among all the ionization stages of iron, Fe II and Fe III are of particular importance because of the high cosmic abundance, relatively low ionization potential and complex open d-shell atomic structure. Fe II and Fe III emission are observed from nearly all classes of astronomical objects over a wide spectral range from the infrared to the ultraviolet. To meaningfully interpret these spectra, astronomers have to employ highly complex modeling codes with reliable collision data to simulate the astrophysical observations. The major aim of this work is to provide reliable atomic data for diagnostics. We present new collision strengths and effective collisions for electron impact excitation of Fe II and Fe III for the forbidden transitions among the fine-structure levels of the ground terms. A very fine energy mesh is used for the collision strengths and the effective collision strengths are calculated over a wide range of electron temperatures of astrophysical importance (10-2000 K). The configuration interaction state wave functions are generated with a scaled Thomas-Fermi-Dirac-Amaldi (TFDA) potential, while the R-matrix plus intermediate coupling frame transformation (ICFT), Breit-Pauli R-matrix and Dirac R-matrix packages are used to obtain collision strengths. Influences of the different methods and configuration expansions on the collisional data are discussed. Comparison is made with earlier theoretical work and differences are found to occur at the low temperatures considered here.This work was funded by NASA grant NNX15AE47G.

  16. Structure of the Ni(II) complex of Escherichia coli peptide deformylase and suggestions on deformylase activities depending on different metal(II) centres.

    Science.gov (United States)

    Yen, Ngo Thi Hai; Bogdanović, Xenia; Palm, Gottfried J; Kühl, Olaf; Hinrichs, Winfried

    2010-02-01

    Crystal structures of polypeptide deformylase (PDF) of Escherichia coli with nickel(II) replacing the native iron(II) have been solved with chloride and formate as metal ligands. The chloro complex is a model for the correct protonation state of the hydrolytic hydroxo ligand and the protonated status of the Glu133 side chain as part of the hydrolytic mechanism. The ambiguity that recently some PDFs have been identified with Zn(2+) ion as the active-site centre whereas others are only active with Fe(2+) (or Co(2+), Ni(2+) is discussed with respect to Lewis acid criteria of the metal ion and substrate activation by the CD loop.

  17. Synthesis, structure and some properties of a manganese(II) benzoate containing diimine

    Science.gov (United States)

    Paul, Pranajit; Roy, Subhadip; Sarkar, Sanjoy; Chowdhury, Shubhamoy; Purkayastha, R. N. Dutta; Raghavaiah, Pallepogu; McArdle, Patrick; Deb, Lokesh; Devi, Sarangthem Indira

    2015-12-01

    A new monomeric manganese(II) benzoate complex containing nitrogen donor 2,2‧-bipyridine, [Mn(OBz)2(bipy)(H2O)] (OBz = benzoate, bipy = 2,2‧-bipyridine) has been synthesized from aqueous methanol medium and characterized by analytical, spectroscopic and single crystal X-ray diffraction studies. The compound exhibits moderate to appreciable antimicrobial activity. The complex crystallizes in space group P21/n. Mn(II) atom is ligated by two N atoms of bipyridine, three O atoms from a monodentate and a bidentate benzoate ligand and a water molecule forming distorted octahedral structure. The coordinated water molecule forms intramolecular hydrogen bonds and links the monomer molecules into hydrogen bonded dimer. The hydrogen bonded dimers are involved in intermolecular C-H···O and π-π stacking interactions. Density functional theory (DFT) computation was carried out to compute the frequencies of relevant vibrational modes and electronic properties, the results are in compliance with the experimentally obtained structural and spectral data.

  18. Heat-induced reorganization of the structure of photosystem II membranes: role of oxygen evolving complex.

    Science.gov (United States)

    Busheva, Mira; Tzonova, Iren; Stoitchkova, Katerina; Andreeva, Atanaska

    2012-12-05

    The sensitivity of the green plants' photosystem II (PSII) to high temperatures is investigated in PSII enriched membranes and in membranes, from which the oxygen evolving complex is removed. Using steady-state 77 K fluorescence and resonance Raman spectroscopy we analyze the interdependency between the temperature-driven changes in structure and energy distribution in the PSII supercomplex. The results show that the heat treatment induces different reduction of the 77 K fluorescence emission in both types of investigated membranes: (i) an additional considerable decrease of the overall fluorescence emission in Tris-washed membranes as compared to the native membranes; (ii) a transition point at 42°C(,) observed only in native membranes; (iii) a sharp reduction of the PSII core fluorescence in Tris-washed membranes at temperatures higher than 50°C; (iv) a 3 nm red-shift of F700 band's maximum in Tris-washed membranes already at 20°C and its further shift by 1 nm at temperature increase. Both treatments intensified their action by increasing the aggregation and dissociation of the peripheral light harvesting complexes. The oxygen-evolving complex, in addition to its main function to produce O(2), increases the thermal stability of PSII core by strengthening the connection between the core and the peripheral antenna proteins and by keeping their structural integrity. Copyright © 2012 Elsevier B.V. All rights reserved.

  19. Structural Fluctuation and Thermophysical Properties of Molten II-VI Compounds

    Science.gov (United States)

    2003-01-01

    The objectives of the project is to conduct ground-based experimental and theoretical research on the structural fluctuations and thermophysical properties of molten II-VI compounds to enhance the basic understanding of the existing flight experiments in microgravity materials science programs and to study the fundamental heterophase fluctuations phenomena in these melts by: 1) Conducting neutron scattering analysis and measuring quantitatively the relevant thermophysical properties of the II-VI melts such as viscosity, electrical conductivity, thermal diffusivity and density as well as the relaxation characteristics of these properties to advance the understanding of the structural properties and the relaxation phenomena in these melts and 2) Performing theoretical analyses on the melt systems to interpret the experimental results. All the facilities required for the experimental measurements have been procured, installed and tested. A relaxation phenomenon, which shows a slow drift of the measured thermal conductivity toward the equilibrium value after cooling of the sample, was observed for the first time. An apparatus based on the transient torque induced by a rotating magnetic field has been developed to determine the viscosity and electrical conductivity of semiconducting liquids. Viscosity measurements on molten tellurium showed similar relaxation behavior as the measured diffusivity. Neutron scattering experiments were performed on the HgTe and HgZnTe melts and the results on pair distribution showed better resolution than previous reported.

  20. Inelastic design of nuclear reactor structures and its implications on design of critical equipment

    International Nuclear Information System (INIS)

    Newmark, N.M.

    1977-01-01

    In considering the response of a nuclear reactor structure to seismic motions, one must take account of the implications of various levels of damage, short of impairment of safety, and definitely short of collapse, of the structure. Some structural elements of nuclear power plants must perforce remain elastic or nearly elastic in order to perform their allocated safety function. However, in many instances, a purely linear elastic analysis may be unreasonably conservative when one considers that even up to the near yield point range, there are nonlinearities of sufficient amount to reduce required design levels considerably. Moreover, limited yielding of a structure may reduce the response of equipment located in the structure below those levels of response that would be excited were the structure to remain elastic. Energy absorption in the inelastic range is most conveniently treated by use of the so-called 'ductility factor' introduced by the author for design of structures and equipment to resist explosion and blast forces. In general, for small excursions into the inelastic range, especially when the latter can be approximated by an elasto-plastic resistance curve, the design response spectrum is decreased by a simply determined factor that is related to the ductility factor. Many important parts of equipment of a nuclear power plant facility are attached to the principal parts of the structure and respond in a manner determined by the structural response as well as by the general ground motion to which the structure is subjected. This matter involves some difficulty in analysis, but appropriate calculational techniques and design methods are available. A suitable design simplification is one in which the response of the attachment is related to the modal responses of the structure. This equipment response is affected by the relative mass of the attachment and the structure

  1. Structures of human cytosolic and mitochondrial nucleotidases: implications for structure-based design of selective inhibitors

    Czech Academy of Sciences Publication Activity Database

    Pachl, Petr; Fábry, Milan; Rosenberg, Ivan; Šimák, Ondřej; Řezáčová, Pavlína; Brynda, Jiří

    2014-01-01

    Roč. 70, February (2014), s. 461-470 ISSN 0907-4449 R&D Projects: GA ČR GA203/09/0820 Institutional support: RVO:68378050 ; RVO:61388963 Keywords : 5′(3′)-deoxyribonucleotidases * enzyme inhibition * hydrolases * structure-based drug design Subject RIV: EB - Genetics ; Molecular Biology Impact factor: 7.232, year: 2013

  2. Twinned low-temperature structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate

    NARCIS (Netherlands)

    Lutz, M.

    2010-01-01

    Tris(ethylenediamine)zinc(II) sulfate, [Zn(C2H8N2)3]SO4, (I), undergoes a reversible solid–solid phase transition during cooling, accompanied by a lowering of the symmetry from high-trigonal P31c to low-trigonal P3 and by merohedral twinning. The molecular symmetries of the cation and anion change

  3. Structural synaptic plasticity in the hippocampus induced by spatial experience and its implications in information processing.

    Science.gov (United States)

    Carasatorre, M; Ramírez-Amaya, V; Díaz Cintra, S

    2016-10-01

    Long-lasting memory formation requires that groups of neurons processing new information develop the ability to reproduce the patterns of neural activity acquired by experience. Changes in synaptic efficiency let neurons organise to form ensembles that repeat certain activity patterns again and again. Among other changes in synaptic plasticity, structural modifications tend to be long-lasting which suggests that they underlie long-term memory. There is a large body of evidence supporting that experience promotes changes in the synaptic structure, particularly in the hippocampus. Structural changes to the hippocampus may be functionally implicated in stabilising acquired memories and encoding new information. Copyright © 2012 Sociedad Española de Neurología. Publicado por Elsevier España, S.L.U. All rights reserved.

  4. Virtual sensors for active noise control in acoustic-structural coupled enclosures using structural sensing: part II--Optimization of structural sensor placement.

    Science.gov (United States)

    Halim, Dunant; Cheng, Li; Su, Zhongqing

    2011-04-01

    The work proposed an optimization approach for structural sensor placement to improve the performance of vibro-acoustic virtual sensor for active noise control applications. The vibro-acoustic virtual sensor was designed to estimate the interior sound pressure of an acoustic-structural coupled enclosure using structural sensors. A spectral-spatial performance metric was proposed, which was used to quantify the averaged structural sensor output energy of a vibro-acoustic system excited by a spatially varying point source. It was shown that (i) the overall virtual sensing error energy was contributed additively by the modal virtual sensing error and the measurement noise energy; (ii) each of the modal virtual sensing error system was contributed by both the modal observability levels for the structural sensing and the target acoustic virtual sensing; and further (iii) the strength of each modal observability level was influenced by the modal coupling and resonance frequencies of the associated uncoupled structural/cavity modes. An optimal design of structural sensor placement was proposed to achieve sufficiently high modal observability levels for certain important panel- and cavity-controlled modes. Numerical analysis on a panel-cavity system demonstrated the importance of structural sensor placement on virtual sensing and active noise control performance, particularly for cavity-controlled modes.

  5. Cu(II) and Co(II) complexes of benzimidazole derivative: Structures, catecholase like activities and interaction studies with hydrogen peroxide

    Science.gov (United States)

    Kumari, Babli; Adhikari, Sangita; Matalobos, Jesús Sanmartín; Das, Debasis

    2018-01-01

    Present study describes the synthesis and single crystal X-ray structures of two metal complexes of benzimidazole derivative (PBI), viz. the Cu(II) complex, [Cu(PBI)2(NCS)]ClO4 (1) and a Co(II) complex, [Co(PBI)2(NCS)1.75Cl0.25] (2). The Cu(II) complex (1) shows catecholase like activity having Kcat = 1.84 × 104 h-1. Moreover, interactions of the complexes with hydrogen peroxide have been investigated using fluorescence spectroscopy. The interaction constant of 1 and 2 for H2O2 are 6.67 × 102 M-1 and 1.049 × 103 M-1 while their detection limits for H2O2 are 3.37 × 10-7 M and 2.46 × 10-7 M respectively.

  6. Structural elucidation of the hormonal inhibition mechanism of the bile acid cholate on human carbonic anhydrase II

    Energy Technology Data Exchange (ETDEWEB)

    Boone, Christopher D. [University of Florida, PO Box 100267, Gainesville, FL 32610 (United States); Tu, Chingkuang [University of Florida, PO Box 100245, Gainesville, FL 32610 (United States); McKenna, Robert, E-mail: rmckenna@ufl.edu [University of Florida, PO Box 100267, Gainesville, FL 32610 (United States)

    2014-06-01

    The structure of human carbonic anhydrase II in complex with cholate has been determined to 1.54 Å resolution. Elucidation of the novel inhibition mechanism of cholate will aid in the development of a nonsulfur-containing, isoform-specific therapeutic agent. The carbonic anhydrases (CAs) are a family of mostly zinc metalloenzymes that catalyze the reversible hydration/dehydration of CO{sub 2} into bicarbonate and a proton. Human isoform CA II (HCA II) is abundant in the surface epithelial cells of the gastric mucosa, where it serves an important role in cytoprotection through bicarbonate secretion. Physiological inhibition of HCA II via the bile acids contributes to mucosal injury in ulcerogenic conditions. This study details the weak biophysical interactions associated with the binding of a primary bile acid, cholate, to HCA II. The X-ray crystallographic structure determined to 1.54 Å resolution revealed that cholate does not make any direct hydrogen-bond interactions with HCA II, but instead reconfigures the well ordered water network within the active site to promote indirect binding to the enzyme. Structural knowledge of the binding interactions of this nonsulfur-containing inhibitor with HCA II could provide the template design for high-affinity, isoform-specific therapeutic agents for a variety of diseases/pathological states, including cancer, glaucoma, epilepsy and osteoporosis.

  7. Structural basis of glycan specificity of P[19] VP8*: Implications for rotavirus zoonosis and evolution.

    Science.gov (United States)

    Liu, Yang; Xu, Shenyuan; Woodruff, Andrew L; Xia, Ming; Tan, Ming; Kennedy, Michael A; Jiang, Xi

    2017-11-01

    Recognition of specific cell surface glycans, mediated by the VP8* domain of the spike protein VP4, is the essential first step in rotavirus (RV) infection. Due to lack of direct structural information of virus-ligand interactions, the molecular basis of ligand-controlled host ranges of the major human RVs (P[8] and P[4]) in P[II] genogroup remains unknown. Here, through characterization of a minor P[II] RV (P[19]) that can infect both animals (pigs) and humans, we made an important advance to fill this knowledge gap by solving the crystal structures of the P[19] VP8* in complex with its ligands. Our data showed that P[19] RVs use a novel binding site that differs from the known ones of other genotypes/genogroups. This binding site is capable of interacting with two types of glycans, the mucin core and type 1 histo-blood group antigens (HBGAs) with a common GlcNAc as the central binding saccharide. The binding site is apparently shared by other P[II] RVs and possibly two genotypes (P[10] and P[12]) in P[I] as shown by their highly conserved GlcNAc-interacting residues. These data provide strong evidence of evolutionary connections among these human and animal RVs, pointing to a common ancestor in P[I] with a possible animal host origin. While the binding properties to GlcNAc-containing saccharides are maintained, changes in binding to additional residues, such as those in the polymorphic type 1 HBGAs may occur in the course of RV evolution, explaining the complex P[II] genogroup that mainly causes diseases in humans but also in some animals.

  8. Nano-structured Ni(II)-curcumin modified glassy carbon electrode for electrocatalytic oxidation of fructose

    International Nuclear Information System (INIS)

    Elahi, M. Yousef; Mousavi, M.F.; Ghasemi, S.

    2008-01-01

    A nano-structured Ni(II)-curcumin (curcumin: 1,7-bis[4-hydroxy-3-methoxyphenyl]-1,6-heptadiene-3,5-dione) film is electrodeposited on a glassy carbon electrode in alkaline solution. The morphology of polyNi(II)-curcumin (NC) was investigated by scanning electron microscopy (SEM). The SEM results show NC has a nano-globular structure in the range 20-50 nm. Using cyclic voltammetry, linear sweep voltammetry, chronoamperometry, steady-state polarization measurements and electrochemical impedance spectroscopy (EIS) showed that the nano-structure NC film acts as an efficient material for the electrocatalytic oxidation of fructose. According to the voltammetric studies, the increase in the anodic peak current and subsequent decrease in the corresponding cathodic current, fructose was oxidized on the electrode surface via an electrocatalytic mechanism. The EIS results show that the charge-transfer resistance has as a function of fructose concentration, time interval and applied potential. The increase in the fructose concentration and time interval in fructose solution results in enhanced charge transfer resistance in Nyquist plots. The EIS results indicate that fructose electrooxidation at various potentials shows different impedance behaviors. At lower potentials, a semicircle is observed in the first quadrant of impedance plot. With further increase of the potential, a transition of the semicircle from the first to the second quadrant occurs. Also, the results obtained show that the rate of fructose electrooxidation depends on concentration of OH - . Electron transfer coefficient, diffusion coefficient and rate constant of the electrocatalytic oxidation reaction are obtained. The modified electrode was used as a sensor for determination of fructose with a good dynamic range and a low detection limit

  9. Structural implications of the C-terminal tail in the catalytic and stability properties of manganese peroxidases from ligninolytic fungi

    Energy Technology Data Exchange (ETDEWEB)

    Fernández-Fueyo, Elena [CSIC, Ramiro de Maeztu 9, 28040 Madrid (Spain); Acebes, Sandra [Barcelona Supercomputing Center, Jordi Girona 29, 08034 Barcelona (Spain); Ruiz-Dueñas, Francisco J.; Martínez, María Jesús; Romero, Antonio; Medrano, Francisco Javier, E-mail: fjmedrano@cib.csic.es [CSIC, Ramiro de Maeztu 9, 28040 Madrid (Spain); Guallar, Victor, E-mail: fjmedrano@cib.csic.es [Barcelona Supercomputing Center, Jordi Girona 29, 08034 Barcelona (Spain); ICREA, Passeig Lluís Companys 23, 08010 Barcelona (Spain); Martínez, Angel T., E-mail: fjmedrano@cib.csic.es [CSIC, Ramiro de Maeztu 9, 28040 Madrid (Spain)

    2014-12-01

    The variable C-terminal tail of manganese peroxidases, a group of enzymes involved in lignin degradation, is implicated in their catalytic and stability properties, as shown by new crystal structures, molecular-simulation and directed-mutagenesis data. Based on this structural–functional evaluation, short and long/extralong manganese peroxidase subfamilies have been accepted; the latter are characterized by exceptional stability, while it is shown for the first time that the former are able to oxidize other substrates at the same site where manganese(II) is oxidized. The genome of Ceriporiopsis subvermispora includes 13 manganese peroxidase (MnP) genes representative of the three subfamilies described in ligninolytic fungi, which share an Mn{sup 2+}-oxidation site and have varying lengths of the C-terminal tail. Short, long and extralong MnPs were heterologously expressed and biochemically characterized, and the first structure of an extralong MnP was solved. Its C-terminal tail surrounds the haem-propionate access channel, contributing to Mn{sup 2+} oxidation by the internal propionate, but prevents the oxidation of 2, 2′-azino-bis(3-ethylbenzothiazoline-6-sulfonate) (ABTS), which is only oxidized by short MnPs and by shortened-tail variants from site-directed mutagenesis. The tail, which is anchored by numerous contacts, not only affects the catalytic properties of long/extralong MnPs but is also associated with their high acidic stability. Cd{sup 2+} binds at the Mn{sup 2+}-oxidation site and competitively inhibits oxidation of both Mn{sup 2+} and ABTS. Moreover, mutations blocking the haem-propionate channel prevent substrate oxidation. This agrees with molecular simulations that position ABTS at an electron-transfer distance from the haem propionates of an in silico shortened-tail form, while it cannot reach this position in the extralong MnP crystal structure. Only small differences exist between the long and the extralong MnPs, which do not justify their

  10. Structure and mechanical implications of the pectoral fin skeleton in the Longnose Skate (Chondrichthyes, Batoidea).

    Science.gov (United States)

    Huang, Wei; Hongjamrassilp, Watcharapong; Jung, Jae-Young; Hastings, Philip A; Lubarda, Vlado A; McKittrick, Joanna

    2017-03-15

    Animal propulsion systems are believed to show high energy and mechanical efficiency in assisting movement compared to artificial designs. As an example, batoid fishes have very light cartilaginous skeletons that facilitate their elegant swimming via enlarged wing-like pectoral fins. The aim of this work is to illustrate the hierarchical structure of the pectoral fin of a representative batoid, the Longnose Skate (Raja rhina), and explain the mechanical implications of its structural design. At the macro level, the pectoral fins are comprised of radially oriented fin rays, formed by staggered mineralized skeletal elements stacked end-to-end. At the micro level, the midsection of each radial element is composed of three mineralized components, which consist of discrete segments (tesserae) that are mineralized cartilage and embedded in unmineralized cartilage. The radial elements are wrapped with aligned, unmineralized collagen fibers. This is the first report of the detailed structure of the ray elements, including the observation of a 3-chain mineralized tesserae. Structural analyses demonstrate that this configuration enhances stiffness in multiple directions. A two-dimensional numerical model based on the morphological analysis demonstrated that the tessera structure helps distributing shear, tensile and compressive stress more ideally, which can better support both lift and thrust forces when swimming without losing flexibility. Batoid fishes have very light cartilaginous skeletons that facilitate their elegant swimming by applying their enlarged wing-like pectoral fins. Previous studies have shown structural features and mechanical properties of the mineralized cartilage skeleton in various batoid fishes. However, the details of the pectoral fin structure at different length scales, as well as the relationship between the mechanical properties and structural design remains unknown. The present work illustrates the hierarchical structure of the pectoral fin of

  11. Two interpenetrating Cu{sup II}/Ni{sup II}-coordinated polymers based on an unsymmetrical bifunctional N/O-tectonic: Syntheses, structures and magnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yong-Liang [College of Materials & Chemical Engineering, China Three Gorges University, Yichang 443002 (China); Department of Chemistry and Chemical Engineering, Shaanxi Key Laboratory of Comprehensive Utilization of Tailings Resources, Shang Luo University, Shang Luo 726000 (China); Wu, Ya-Pan [College of Materials & Chemical Engineering, China Three Gorges University, Yichang 443002 (China); Li, Dong-Sheng, E-mail: lidongsheng1@126.com [College of Materials & Chemical Engineering, China Three Gorges University, Yichang 443002 (China); Dong, Wen-Wen [College of Materials & Chemical Engineering, China Three Gorges University, Yichang 443002 (China); Zhou, Chun-Sheng [Department of Chemistry and Chemical Engineering, Shaanxi Key Laboratory of Comprehensive Utilization of Tailings Resources, Shang Luo University, Shang Luo 726000 (China)

    2015-03-15

    Two new interpenetrating Cu{sup II}/Ni{sup II} coordination polymers, based on a unsymmetrical bifunctional N/O-tectonic 3-(pyrid-4′-yl)-5-(4″-carbonylphenyl)-1,2,4-triazolyl (H{sub 2}pycz), ([Cu-(Hpycz){sub 2}]·2H{sub 2}O){sub n} (1) and ([Ni(Hpycz){sub 2}]·H{sub 2}O){sub n} (2), have been solvothermally synthesized and structure characterization. Single crystal X-ray analysis indicates that compound 1 shows 2-fold parallel interpenetrated 4{sup 4}-sql layers with the same handedness. The overall structure of 1 is achiral—in each layer of doubly interpenetrating nets, the two individual nets have the opposite handedness to the corresponding nets in the adjoining layers—while 2 features a rare 8-fold interpenetrating 6{sup 6}-dia network that belongs to class IIIa interpenetration. In addition, compounds 1 and 2 both show similar paramagnetic characteristic properties. - Graphical abstract: Two new Cu(II)/Ni(II) coordination polymers present 2D parallel 2-fold interpenetrated 4{sup 4}-sql layers and a rare 3D 8-fold interpenetrating 6{sup 6}-dia network. In addition, magnetic susceptibility measurements show similar paramagnetic characteristic for two complexes. - Highlights: • A new unsymmetrical bifunctional N/O-tectonic as 4-connected spacer. • A 2-fold parallel interpenetrated sql layer with the same handedness. • A rare 8-fold interpenetrating dia network (class IIIa)

  12. Crystal structure of myotoxin-II: a myotoxic phospholipase A2 - homologue from Bothrops moojeni venom

    International Nuclear Information System (INIS)

    Azevedo, W.F.; Ward, R.J.; Lombardi, F.R.; Arni, R.K.; Soares, A.M.; Giglio, J.R.; Fontes, M.R.M.

    1997-01-01

    Full text. Phospho lipases A2 (PLA 2 ; E C 3.1.1.4, phosphatides s n-2 acyl hydrolases) hydrolysis the s n-2 ester bond of phospholipids showing enhanced activity at lamellar or membrane surfaces. Intracellular PLA 2 s are involved at phospholipid metabolism and signal transduction, whereas extracellular PLA 2 s are found in mammalian pancreatic juices, the venoms of snakes, lizards and insects. Based on their high primary sequence similarity, extracellular PLA 2 s are separated into Classes I, II and III. Class II PLA 2 s are found in snake venoms of Crotalidae an Viperidae species, and include the sub-family of Lys PLA 2 s homologue. he coordination of the Ca 2+ ion in the PLA 2 calcium-binding loop includes and aspartate at position 49. In the catalytically active PLA 2 s, this calcium ion plays a critical role in the stabilization of the tetrahedral transition state intermediate in the catalytic mechanism. The conservative substitution Asp49-Lys results in a decreased calcium affinity with a concomitant loss of catalytic activity, and naturally occurring PLA 2 s-homologues showing the same substitution are catalytically inactive. However, the Lys PLA 2 s possess cytolytic and myotoxic activities and furthermore retain the ability to disrupt the integrity of both plasma membranes and model lipid layers by a ca 2+ -independent mechanism for which there is no evidence of lipid hydrolysis. Lys 49 PLA 2 homologues have been isolated from several Bothrops spp. venoms including B. moojeni. Therefore, in order to improve our understanding of the molecular basis of the myotoxic and Ca 2+ independent membrane damaging activities we have determined the crystal structure of MjTX-II, a Lys 49 homologue from the venom of B. moojeni. The model presented has been determined at 2.0 A resolution and refined to a crystallographic residual of 19.7% (R f ree=28.1%). (author)

  13. Dissecting protein loops with a statistical scalpel suggests a functional implication of some structural motifs

    Directory of Open Access Journals (Sweden)

    Martin Juliette

    2011-06-01

    Full Text Available Abstract Background One of the strategies for protein function annotation is to search particular structural motifs that are known to be shared by proteins with a given function. Results Here, we present a systematic extraction of structural motifs of seven residues from protein loops and we explore their correspondence with functional sites. Our approach is based on the structural alphabet HMM-SA (Hidden Markov Model - Structural Alphabet, which allows simplification of protein structures into uni-dimensional sequences, and advanced pattern statistics adapted to short sequences. Structural motifs of interest are selected by looking for structural motifs significantly over-represented in SCOP superfamilies in protein loops. We discovered two types of structural motifs significantly over-represented in SCOP superfamilies: (i ubiquitous motifs, shared by several superfamilies and (ii superfamily-specific motifs, over-represented in few superfamilies. A comparison of ubiquitous words with known small structural motifs shows that they contain well-described motifs as turn, niche or nest motifs. A comparison between superfamily-specific motifs and biological annotations of Swiss-Prot reveals that some of them actually correspond to functional sites involved in the binding sites of small ligands, such as ATP/GTP, NAD(P and SAH/SAM. Conclusions Our findings show that statistical over-representation in SCOP superfamilies is linked to functional features. The detection of over-represented motifs within structures simplified by HMM-SA is therefore a promising approach for prediction of functional sites and annotation of uncharacterized proteins.

  14. Scope Oriented Thermoeconomic analysis of energy systems. Part II: Formation Structure of Optimality for robust design

    International Nuclear Information System (INIS)

    Piacentino, Antonio; Cardona, Ennio

    2010-01-01

    This paper represents the Part II of a paper in two parts. In Part I the fundamentals of Scope Oriented Thermoeconomics have been introduced, showing a scarce potential for the cost accounting of existing plants; in this Part II the same concepts are applied to the optimization of a small set of design variables for a vapour compression chiller. The method overcomes the limit of most conventional optimization techniques, which are usually based on hermetic algorithms not enabling the energy analyst to recognize all the margins for improvement. The Scope Oriented Thermoeconomic optimization allows us to disassemble the optimization process, thus recognizing the Formation Structure of Optimality, i.e. the specific influence of any thermodynamic and economic parameter in the path toward the optimal design. Finally, the potential applications of such an in-depth understanding of the inner driving forces of the optimization are discussed in the paper, with a particular focus on the sensitivity analysis to the variation of energy and capital costs and on the actual operation-oriented design.

  15. A new zinc(II supramolecular square: Synthesis, crystal structure, thermal behavior and luminescence

    Directory of Open Access Journals (Sweden)

    Wang Xiu-Yan

    2015-01-01

    Full Text Available A new square-shaped Zn(II complex, namely, [Zn4(L4(phen4]•6H2O (1 (L = 2-hydroxynicotinate and phen = 1,10- phenanthroline, has been synthesized under hydrothermal condition. The crystal of 1 belongs to triclinic, space group P -1 with a = 10.773(2 Å, b = 12.641(3 Å, c = 13.573(3 Å, α = 107.44(3º, β = 102.66(3º, γ = 93.89(3°, C72H56N12O18Zn4, Mr = 1638.77, V = 1702.8(6 Å3 , Z = 1, Dc = 1.598 g/cm3 , S = 1.045, μ(MoKα = 1.475 mm-1 , F(000 = 836, R = 0.0472 and wR = 0.0919. In 1, four L ligands bridge four Zn(II atoms to form a square-shaped structure, where four phen ligands are respectively located on four corners of the square. The π-π stacking interactions extend the adjacent squares into a 1D supramolecular chain. The thermal behavior of 1 has been characterized. Moreover, its solid state luminescence property has been studied at room temperature.

  16. Magnetic oscillations and quasiparticle band structure in the mixed state of type-II superconductors

    International Nuclear Information System (INIS)

    Norman, M.R.; MacDonald, A.H.; Akera, H.

    1995-01-01

    We consider magnetic oscillations due to Landau quantization in the mixed state of type-II superconductors. Our work is based on a previously developed formalism which allows the mean-field gap equations of the Abrikosov state to be conveniently solved in a Landau-level representation. We find that the quasiparticle band structure changes qualitatively when the pairing self-energy becomes comparable to the Landau-level separation. For small pairing self-energies, Landau-level mixing due to the superconducting order is weak and magnetic oscillations survive in the superconducting state although they are damped. We find that the width of the quasiparticle Landau levels in this regime varies approximately as Δ 0 n μ -1/4 where Δ 0 is proportional to the magnitude of the order parameter and n μ is the Landau-level index at the Fermi energy. For larger pairing self-energies, the lowest energy quasiparticle bands occur in pairs which are nearly equally spaced from each other and evolve with weakening magnetic field toward the bound states of an isolated vortex core. These bands have a weak magnetic field dependence and magnetic oscillations vanish rapidly in this regime. We discuss recent observations of the de Haas--van Alphen effect in the mixed state of several type-II superconductors in light of our results

  17. Synthesis, structural characterization and cytotoxic activity of two new organoruthenium(II complexes

    Directory of Open Access Journals (Sweden)

    SANJA GRGURIC-SIPKA

    2008-06-01

    Full Text Available Two new p-cymene ruthenium(II complexes containing as additional ligands N-methylpiperazine ([(η6-p-cymeneRuCl2(CH3NH(CH24NH]PF6, complex 1 or vitamin K3-thiosemicarbazone ([(η6-p-cymeneRuCl2(K3tsc], complex 2 were synthesized starting from [(η6-p-cymene2RuCl2]2 and the corresponding ligand. The complexes were characterized by elemental analysis, IR, electronic absorption and NMR spectroscopy. The X-ray crystal structure determination of complex 1 revealed “piano-stool” geometry. The differences in the cytotoxic activity of the two complexes are discussed in terms of the ligand present.

  18. Crystal structure of bis{μ-2-[(dimethylaminomethyl]ferroceneselenolato}bis[chloridopalladium(II

    Directory of Open Access Journals (Sweden)

    Esther M. Takaluoma

    2014-10-01

    Full Text Available The dinuclear title compound, [PdCl{Se[(C5H5Fe(C5H32CH2N(CH32]}]2 was obtained by the reaction of [PdCl2(NCPh2] with 2-[(N,N′-dimethylaminomethyl]ferroceneselenolate and the crystals for the structure determination were grown from a mixture of THF and n-hexane. Both PdII atoms are coordinated by the bridging Se atoms and by the amino N atoms of the bidentate 2-[(N,N′-dimethylaminomethyl]ferroceneselenolate ligand, as well as by Cl atoms, and show a distorted square-planar coordination. The angle between the Pd—Se—Se planes of the two Pd atoms is 149.31 (3°. Weak Cl...H hydrogen bonds link the binuclear complexes into a three-dimensional network.

  19. Superconductivity in a copper(II)-based coordination polymer with perfect kagome structure

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Xing; Liu, Liyao; Xu, Wei; Zhu, Daoben [Beijing National Laboratory for Molecular Sciences, Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing (China); University of Chinese Academy of Sciences, Beijing (China); Zhang, Shuai [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing (China); Yu, Lei [Department of Chemistry, University of Kentucky, Lexington, KY (United States); Chen, Genfu [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing (China); University of Chinese Academy of Sciences, Beijing (China); Collaborative Innovation Center of Quantum Matter, Beijing (China)

    2018-01-02

    A highly crystalline copper(II) benzenehexathiolate coordination polymer (Cu-BHT) has been prepared. The two-dimensional kagome structure has been confirmed by powder X-ray diffraction, high-resolution transmission electron microscopy, and high-resolution scanning transmission electron microscopy. The as-prepared sample exhibits bulk superconductivity at about 0.25 K, which is confirmed by the zero resistivity, AC magnetic susceptibility, and specific heat measurements. Another diamagnetic transition at about 3 K suggests that there is a second superconducting phase that may be associated with a single layer or few layers of Cu-BHT. It is the first time that superconductivity has been observed in a coordination polymer. (copyright 2018 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  20. Structure of diphosphine complexes of Co(II) in solutions of organic compounds

    International Nuclear Information System (INIS)

    Saraev, V.V.; Mandyuk, I.M.; Ratovskii, G.V.; Dmitrieva, T.V.; Shmidt, F.K.

    1987-01-01

    The structure of the dichloride complexes of cobalt(II) with 1,2-bis(diphenylphosphino)ethane (DPPE) and 1,1-bis(diphenylphosphino)methane (DPPM) in organic solvents has been investigated by ESR and electronic spectroscopy. It has been shown that the low-spin complex Co(DPPE) 2 Cl 2 exists in dichloroethane and ethanol solutions in the form of a trigonal bipyramid. Cobalt dichloride reacts with DPPM to form 1:1 and 1:2 complexes, between which there is an equilibrium in a dichloroethane solution. The equilibrium is displaced under the action of the free diphosphine toward the formation of the 1:2 complex. Elimination of the diphosphine from the coordination sphere of cobalt occurs in an ethanol solution

  1. Crystal structure of dichloridobis(N,N′-dimethylthiourea-κSmercury(II

    Directory of Open Access Journals (Sweden)

    Muhammad Ashraf Shaheen

    2015-09-01

    Full Text Available The molecular structure of the title compound, [HgCl2(C3H8N2S2], has point group symmetry 2, with the twofold rotation axis passing through the HgII atom. The latter is coordinated by two Cl atoms and two N,N′-dimethylthiourea (Dmtu ligands through their S atoms, defining a distorted tetrahedral coordination sphere with bond angles in the range 102.47 (4–118.32 (4°. Intra- and intermolecular hydrogen bonds of the type N—H...Cl with S(6 and R22(12 ring motifs are present. The intermolecular contacts make up polymeric chains extending parallel to [101].

  2. Electronic band structures and optical properties of type-II superlattice photodetectors with interfacial effect.

    Science.gov (United States)

    Qiao, Peng-Fei; Mou, Shin; Chuang, Shun Lien

    2012-01-30

    The electronic band structures and optical properties of type-II superlattice (T2SL) photodetectors in the mid-infrared (IR) range are investigated. We formulate a rigorous band structure model using the 8-band k · p method to include the conduction and valence band mixing. After solving the 8 × 8 Hamiltonian and deriving explicitly the new momentum matrix elements in terms of envelope functions, optical transition rates are obtained through the Fermi's golden rule under various doping and injection conditions. Optical measurements on T2SL photodetectors are compared with our model and show good agreement. Our modeling results of quantum structures connect directly to the device-level design and simulation. The predicted doping effect is readily applicable to the optimization of photodetectors. We further include interfacial (IF) layers to study the significance of their effect. Optical properties of T2SLs are expected to have a large tunable range by controlling the thickness and material composition of the IF layers. Our model provides an efficient tool for the designs of novel photodetectors.

  3. Magneto-structural correlations in trinuclear Cu(II) complexes: a density functional study

    CERN Document Server

    Rodríguez-Forteá, A; Alvarez, S; Centre-De Recera-En-Quimica-Teorica; Alemany, P A; Centre-De Recera-En-Quimica-Teorica

    2003-01-01

    Density functional theoretical methods have been used to study magneto-structural correlations for linear trinuclear hydroxo-bridged copper(II) complexes. The nearest-neighbor exchange coupling constant shows very similar trends to those found earlier for dinuclear compounds for which the Cu-O-Cu angle and the out of plane displacement of the hydrogen atoms at the bridge are the two key structural factors that determine the nature of their magnetic behavior. Changes in these two parameters can induce variations of over 1000 cm sup - sup 1 in the value of the nearest-neighbor coupling constant. On the contrary, coupling between next-nearest neighbors is found to be practically independent of structural changes with a value for the coupling constant of about -60 cm sup - sup 1. The magnitude calculated for this coupling constant indicates that considering its value to be negligible, as usually done in experimental studies, can lead to considerable errors, especially for compounds in which the nearest-neighbor c...

  4. Investigation of non-corrin cobalt(II)-containing sites in protein structures of the Protein Data Bank.

    Science.gov (United States)

    Abriata, Luciano Andres

    2013-04-01

    Protein X-ray structures with non-corrin cobalt(II)-containing sites, either natural or substituting another native ion, were downloaded from the Protein Data Bank and explored to (i) describe which amino acids are involved in their first ligand shells and (ii) analyze cobalt(II)-donor bond lengths in comparison with previously reported target distances, CSD data and EXAFS data. The set of amino acids involved in Co(II) binding is similar to that observed for catalytic Zn(II) sites, i.e. with a large fraction of carboxylate O atoms from aspartate and glutamate and aromatic N atoms from histidine. The computed Co(II)-donor bond lengths were found to depend strongly on structure resolution, an artifact previously detected for other metal-donor distances. Small corrections are suggested for the target bond lengths to the aromatic N atoms of histidines and the O atoms of water and hydroxide. The available target distance for cysteine (Scys) is confirmed; those for backbone O and other donors remain uncertain and should be handled with caution in refinement and modeling protocols. Finally, a relationship between both Co(II)-O bond lengths in bidentate carboxylates is quantified.

  5. Dissociation and Alterations in Brain Function and Structure: Implications for Borderline Personality Disorder.

    Science.gov (United States)

    Krause-Utz, Annegret; Frost, Rachel; Winter, Dorina; Elzinga, Bernet M

    2017-01-01

    Dissociation involves disruptions of usually integrated functions of consciousness, perception, memory, identity, and affect (e.g., depersonalization, derealization, numbing, amnesia, and analgesia). While the precise neurobiological underpinnings of dissociation remain elusive, neuroimaging studies in disorders, characterized by high dissociation (e.g., depersonalization/derealization disorder (DDD), dissociative identity disorder (DID), dissociative subtype of posttraumatic stress disorder (D-PTSD)), have provided valuable insight into brain alterations possibly underlying dissociation. Neuroimaging studies in borderline personality disorder (BPD), investigating links between altered brain function/structure and dissociation, are still relatively rare. In this article, we provide an overview of neurobiological models of dissociation, primarily based on research in DDD, DID, and D-PTSD. Based on this background, we review recent neuroimaging studies on associations between dissociation and altered brain function and structure in BPD. These studies are discussed in the context of earlier findings regarding methodological differences and limitations and concerning possible implications for future research and the clinical setting.

  6. Atom exchange between aqueous Fe(II) and structural Fe in clay minerals.

    Science.gov (United States)

    Neumann, Anke; Wu, Lingling; Li, Weiqiang; Beard, Brian L; Johnson, Clark M; Rosso, Kevin M; Frierdich, Andrew J; Scherer, Michelle M

    2015-03-03

    Due to their stability toward reductive dissolution, Fe-bearing clay minerals are viewed as a renewable source of Fe redox activity in diverse environments. Recent findings of interfacial electron transfer between aqueous Fe(II) and structural Fe in clay minerals and electron conduction in octahedral sheets of nontronite, however, raise the question whether Fe interaction with clay minerals is more dynamic than previously thought. Here, we use an enriched isotope tracer approach to simultaneously trace Fe atom movement from the aqueous phase to the solid ((57)Fe) and from the solid into the aqueous phase ((56)Fe). Over 6 months, we observed a significant decrease in aqueous (57)Fe isotope fraction, with a fast initial decrease which slowed after 3 days and stabilized after about 50 days. For the aqueous (56)Fe isotope fraction, we observed a similar but opposite trend, indicating that Fe atom movement had occurred in both directions: from the aqueous phase into the solid and from the solid into aqueous phase. We calculated that 5-20% of structural Fe in clay minerals NAu-1, NAu-2, and SWa-1 exchanged with aqueous Fe(II), which significantly exceeds the Fe atom layer exposed directly to solution. Calculations based on electron-hopping rates in nontronite suggest that the bulk conduction mechanism previously demonstrated for hematite1 and suggested as an explanation for the significant Fe atom exchange observed in goethite2 may be a plausible mechanism for Fe atom exchange in Fe-bearing clay minerals. Our finding of 5-20% Fe atom exchange in clay minerals indicates that we need to rethink how Fe mobility affects the macroscopic properties of Fe-bearing phyllosilicates and its role in Fe biogeochemical cycling, as well as its use in a variety of engineered applications, such as landfill liners and nuclear repositories.

  7. Effects of citrate on hexavalent chromium reduction by structural Fe(II) in nontronite

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Xiaolei; Dong, Hailiang; Yang, Xuewei; Kovarik, Libor; Chen, Yu; Zeng, Qiang

    2018-02-01

    Iron-bearing clay minerals and organic matter are two important components in natural environments that influence hexavalent chromium (Cr(VI)) reduction. Previous studies have shown that organic ligands could influence Cr(VI) reduction by aqueous Fe2+ and pyrite. However, the effects of organic ligands on Cr(VI) reduction by structural Fe(II) in clays are not well understood. In this study, the effects of citrate on Cr(VI) reduction by nontronite (NAu-2) were investigated under near neutral pH condition (pH=6). Our results showed that the presence of citrate decreased the rate but increased the amount of Cr(VI) reduction by structural Fe(II) in NAu-2. The decreased reaction rate was likely due to competitive sorption of citrate and polyanionic dichromate (Cr2O7- ), because sorption of dichromate appeared to be the first step for subsequent Cr(VI) reduction. The increased amount of Cr(VI) reduction in the presence of citrate was likely because citrate provided additional reducing power through ligand-metal electron transfer in the presence of soluble Fe 3+ derived from dissolution of reduced NAu-2. Soluble Cr(III)-citrate complex was the possible form of reduced chromium when citrate was present. In contrast, nanometer-sized Cr2O3 particles were the product of Cr(VI) reduction by reduced NAu-2 without citrate. Our study highlights the importance of organic ligands on Cr(VI) reduction and immobilization when iron-bearing clay minerals are applied to treat Cr(VI) contaminant in organic matter rich environments.

  8. Multiobjective topology optimization of trabecular Bone Structure in the spine and the femur: Implications for biomimcry

    Science.gov (United States)

    Elbanna, Ahmed; Peetz, Darin

    Bone is classically considered to be a self-optimizing structure in accordance with Wolff's law. However, while the structure's ability to adapt to changing stress patterns has been well documented, whether it is fully optimal for compliance is less certain (Sigmund, 2002). Given the complexity of many biological systems, it is expected that this structure serves several purposes. We present a multi-objective topology optimization formulation for trabecular bone in the human body at two locations: the vertebrae and the femur. We account for the effect of different conflicting objectives such as maximization of stiffness, maximization of surface area, and minimization of buckling susceptibility. Our formulation enables us to determine the relative role of each of these objective in optimizing the structure. Moreover, it provides an opportunity to explore what structural features have to evolve to meet a certain objective requirements that may have been absent otherwise. For example, inclusion of stability considerations introduce numerous horizontal and diagonal members in the topology in the case of human vertebrae under vertical loading. However, the stability is found to play a lesser role in the case of the femur bone optimization. Our formulation enables investigation of bone adaptation at different locations of the body as well as under different loading and boundary conditions (e.g. healthy and diseased discs for the case of the spine). We discuss the implications of our findings on developing design rules for bio-inspired and bio-mimetic architectured materials. National Science Foundation: CMMI.

  9. Two new Zn(II) and Cd(II) coordinastion polymers based on amino-tetrazole and phenylcarboxylate: Syntheses, topological structures and photoluminescent properties

    International Nuclear Information System (INIS)

    Liu, Dong-Sheng; Sui, Yan; Chen, Weng-Tong; Huang, Jian-Gen; Chen, Jian-Zhong; Huang, Chang-Cang

    2012-01-01

    Two Zn(II) and Cd(II) compounds with the in-situ generated ligand of 5-amino-tetrazolate (atz − ) were prepared from the hydrothermal reactions of the corresponding Cd or Zn(II) salts with phenylcarboxylate, and characterized by elemental analysis, IR spectroscopy, and TGA. The results of X-ray crystallographic analysis reveal that compound [Zn 2 (BZA)(atz) 2 (OH)] n (1) (BZA=benzoic acid) presents a two-dimensional (2D) “hcb” topological network constructed from the ZnN 2 O 2 tetrahedra. In compound [Cd 6 (atz) 6 (PTA) 3 ] n (2) (PTA=terephthalic acid), the identical [Cd 3 (atz) 3 )] 3+ n clusters are connected by atz ligands to generate a 2D cationic layer, and the neighboring cationic layers are pillared by PTA giving birth to 3D network. After simplifying, the complicated 3D network of 2 can be presented as an unprecedented (4, 4, 10)-connected trinodal topology. The formations of the structures show a good example that using the combination of the in-situ generated ligand and other coligand synthetic strategy can construct interesting topological structures. The thermal stabilities and fluorescent properties of the complexes have also been studied. - Graphical abstract: Two d 10 metal complexes have been synthesized by employing mixed-ligand synthetic approach. Complex 1 presents a 2D “hcb” topological network. Complex 2 shows an unprecedented (4, 4, 10)-connected trinodal topology. Highlights: ► Coligand synthetic strategy was applied to obtain new MOFs with useful properties. ► Two new Zn(II) and Cd(II) complexes were constructed from the mixed-ligand. ► Topologically, compound 2 presented an unprecedented (4, 4, 10)-connected trinodal topology. ► The two compounds may be excellent candidates for potential photoactive material.

  10. Analysis of the secondary structure of ITS transcripts in peritrich ciliates (Ciliophora, Oligohymenophorea): implications for structural evolution and phylogenetic reconstruction.

    Science.gov (United States)

    Sun, Ping; Clamp, John C; Xu, Dapeng

    2010-07-01

    Despite extensive previous morphological work, little agreement has been reached about phylogenetic relationships among peritrich ciliates, making it difficult to study the evolution of the group in a phylogenetic framework. In this study, the nucleotide characteristics and secondary structures of internal transcribed spacers 1 and 2 (ITS1 and ITS2) of 26 peritrich ciliates in 12 genera were analyzed. Information from secondary structures of ITS1 and ITS2 then was used to perform the first systematic study of ITS regions in peritrich ciliates, including one species of Rhabdostyla for which no sequence has been reported previously. Lengths of ITS1 and ITS2 sequences varied relatively little among taxa studied, but their G+C content was highly variable. General secondary structure models of ITS1 and ITS2 were proposed for peritrich ciliates and their reliability was assessed by compensatory base changes. The secondary structure of ITS1 contains three major helices in peritrich ciliates and deviations from this basic structure were found in all taxa examined. The core structure of peritrich ITS2 includes four helices, with helix III as the longest and containing a motif 5'-MAC versus GUK-3' at its apex as well as a YU-UY mismatch in helix II. In addition, the structural motifs of both ITS secondary structures were identified. Phylogenetic analyses using ITS data were performed by means of Bayesian inference, maximum likelihood and neighbor joining methods. Trees had a consistent branching pattern that included the following features: (1) Rhabdostyla always clustered with members of the family Vorticellidae, instead of members of the family Epistylididae, in which it is now classified on the basis of morphology. (2) The systematically questionable genus Ophrydium closely associated with Carchesium, forming a clearly defined, monophyletic group within the Vorticellidae. This supported the hypothesis derived from previous study based on small subunit rRNA gene sequences

  11. Co(II) and Cd(II) Complexes Derived from Heterocyclic Schiff-Bases: Synthesis, Structural Characterisation, and Biological Activity

    Science.gov (United States)

    Ahmed, Riyadh M.; Yousif, Enaam I.; Al-Jeboori, Mohamad J.

    2013-01-01

    New monomeric cobalt and cadmium complexes with Schiff-bases, namely, N′-[(E)-(3-hydroxy-4-methoxyphenyl)methylidene]furan-2-carbohydrazide (L1) and N′-[(E)-(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-2-carbohydrazide (L2) are reported. Schiff-base ligands L1 and L2 were derived from condensation of 3-hydroxy-4-methoxybenzaldehyde (iso-vanillin) with furan-2-carboxylic acid hydrazide and thiophene-2-carboxylic acid hydrazide, respectively. Complexes of the general formula [M(L)2]Cl2 (where M = Co(II) or Cd(II), L = L1 or L2) have been obtained from the reaction of the corresponding metal chloride with the ligands. The ligands and their metal complexes were characterised by spectroscopic methods (FTIR, UV-Vis, 1H, and 13C NMR spectra), elemental analysis, metal content, magnetic measurement, and conductance. These studies revealed the formation of four-coordinate complexes in which the geometry about metal ion is tetrahedral. Biological activity of the ligands and their metal complexes against gram positive bacterial strain Bacillus (G+) and gram negative bacteria Pseudomonas (G−) revealed that the metal complexes become less resistive to the microbial activities as compared to the free ligands. PMID:24027449

  12. MHC class II expression through a hitherto unknown pathway supports T helper cell-dependent immune responses: implications for MHC class II deficiency

    NARCIS (Netherlands)

    Buch, Thorsten; Polic, Bojan; Clausen, Björn E.; Weiss, Susanne; Akilli-Ozturk, Ozlem; Chang, Cheong-Hee; Flavell, Richard; Schulz, Ansgar; Jonjic, Stipan; Waisman, Ari; Förster, Irmgard

    2006-01-01

    MHC class II (MHCII) deficiency or bare lymphocyte syndrome (BLS) is a severe immunodeficiency characterized by deficient T helper (Th)-cell-dependent immunity. The disease is caused by defects of the MHCII promoter complex resulting in low or absent MHCII expression. We demonstrate in a murine

  13. QUASI-STATIC MODEL OF MAGNETICALLY COLLIMATED JETS AND RADIO LOBES. II. JET STRUCTURE AND STABILITY

    Energy Technology Data Exchange (ETDEWEB)

    Colgate, Stirling A.; Li, Hui [Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Fowler, T. Kenneth [University of California, Berkeley, CA 94720 (United States); Hooper, E. Bickford [Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States); McClenaghan, Joseph; Lin, Zhihong [University of California, Irvine, CA 92697 (United States)

    2015-11-10

    This is the second in a series of companion papers showing that when an efficient dynamo can be maintained by accretion disks around supermassive black holes in active galactic nuclei, it can lead to the formation of a powerful, magnetically driven, and mediated helix that could explain both the observed radio jet/lobe structures and ultimately the enormous power inferred from the observed ultrahigh-energy cosmic rays. In the first paper, we showed self-consistently that minimizing viscous dissipation in the disk naturally leads to jets of maximum power with boundary conditions known to yield jets as a low-density, magnetically collimated tower, consistent with observational constraints of wire-like currents at distances far from the black hole. In this paper we show that these magnetic towers remain collimated as they grow in length at nonrelativistic velocities. Differences with relativistic jet models are explained by three-dimensional magnetic structures derived from a detailed examination of stability properties of the tower model, including a broad diffuse pinch with current profiles predicted by a detailed jet solution outside the collimated central column treated as an electric circuit. We justify our model in part by the derived jet dimensions in reasonable agreement with observations. Using these jet properties, we also discuss the implications for relativistic particle acceleration in nonrelativistically moving jets. The appendices justify the low jet densities yielding our results and speculate how to reconcile our nonrelativistic treatment with general relativistic MHD simulations.

  14. Structural instability of sheath potential distribution and its possible implications for the L/H transition in tokamak plasmas

    International Nuclear Information System (INIS)

    Yoshida, Zensho; Yamada, Hiroshi.

    1988-07-01

    The Bohm equation of electrostatic potential distributions in one-dimensional plasmas has been studied for various Mach numbers and plasma potentials. Solvability and structural stability have been discussed using the Sagdeev potential. Implications of the structural stability for the L/H transitions in tokamak plasmas has been also discussed. (author)

  15. Reaction of Pb(II) and Zn(II) with Ethyl Linoleate To Form Structured Hybrid Inorganic–Organic Complexes: A Model for Degradation in Historic Paint Films

    Energy Technology Data Exchange (ETDEWEB)

    MacDonald, Margaret G.; Palmer, Michael R.; Suchomel, Matthew R.; Berrie, Barbara H. (NGA); (Bordeaux)

    2016-09-23

    To investigate soap formation in drying oils in historic paints, the reaction between metal acetates (K+, Zn2+, Pb2+) and ethyl linoleate (EL) was studied using optical microscopy, X-ray powder diffraction, and electron microscopy. Pb(II) and Zn(II) react rapidly with EL to form highly structured, spherulitic, luminescent crystallites that aggregate. Evidence from Fourier transform infrared (FTIR) and scanning electron microscopy/energy dispersive X-ray analysis and high-resolution synchrotron powder X-ray diffraction indicates that these are organic–inorganic hybrid complexes or coordination polymers. FTIR absorbance peaks at ca. 1540 cm–1 for Pb(II) and ca. 1580 cm–1 for Zn(II) are consistent with the formation of carboxylate complexes. The complexes formed offer insight into the degradation processes observed in oil paint films, suggesting that soap formation is rapid when metal ions are solubilized and can occur with unsaturated fatty acids that are present in fresh oils. These complexes may account for the atypical luminescence observed in lead-containing cured oil paint films.

  16. Nickel(II) and copper(II) complexes of N,N-dialkyl-N‧-3-chlorobenzoylthiourea: Synthesis, characterization, crystal structures, Hirshfeld surfaces and antimicrobial activity

    Science.gov (United States)

    Binzet, Gun; Gumus, Ilkay; Dogen, Aylin; Flörke, Ulrich; Kulcu, Nevzat; Arslan, Hakan

    2018-06-01

    We synthesized four new N,N-dialkyl-N‧-3-chlorobenzoylthiourea ligands (Alkyl: Dimethyl, diethyl, di-n-propyl and di-n-butyl) and their metal complexes with copper and nickel atoms. The structure of all synthesized compounds was fully characterized by physicochemical, spectroscopic and single crystal X-ray diffraction analysis techniques. The physical, spectral and analytical data of the newly synthesized metal complexes have shown the formation of 1:2 (metal:ligand) ratio. The benzoylthiourea ligands coordinate with metal atoms through oxygen and sulphur atoms. The metal atoms are in slightly distorted square-planar coordination geometry in Ni(II) or Cu(II) complex. Two oxygen and two sulphur atoms are mutually cis to each other in Ni(II) or Cu(II) complex. The intermolecular contacts in the compounds, which are HL1 and HL3, were examined by Hirshfeld surfaces and fingerprint plots using the data obtained from X-ray single crystal diffraction measurement. Besides these, their antimicrobial activities against Gram-positive bacteria (Bacillus subtilis, Staphylococcus aureus, Streptococcus pyogenes and Enterococcus faecalis) and Gram-negative bacteria (Escherichia coli and Pseudomonas aeruginosa) and anti-yeast activity (Candida glabrata, Candida parapsilosis and Candida albicans) were investigated. This exhibited some promising results towards testing organism. Among all the compounds, Ni(L1)2 complex showed high activity against Bacillus subtilis with MIC values at 7.81 μg/mL.

  17. Structure of the Hydrated Platinum(II) Ion And the Cis-Diammine-Platinum(II) Complex in Acidic Aqueous Solution: An EXAFS Study

    Energy Technology Data Exchange (ETDEWEB)

    Jalilehvand, F.; Laffin, L.J.

    2009-05-18

    Careful analysis of Pt L{sub 3}-edge extended X-ray absorption fine structure (EXAFS) spectra shows that the hydrated platinum(II) ion in acidic (HClO{sub 4}) aqueous solution binds four water molecules with the Pt-O bond distance 2.01(2) {angstrom} and one (or two) in the axial position at 2.39(2) {angstrom}. The weak axial water coordination is in accordance with the unexpectedly small activation volume previously reported for water exchange in an interchange mechanism with associative character. The hydrated cis-diammineplatinum(II) complex has a similar coordination environment with two ammine and two aqua ligands strongly bound with Pt-O/N bond distances of 2.01(2) {angstrom} and, in addition, one (or two) axial water molecule at 2.37(2) {angstrom}. This result provides a new basis for theoretical computational studies aiming to connect the function of the anticancer drug cis-platin to its ligand exchange reactions, where usually four-coordinated square planar platinum(II) species are considered as the reactant and product. {sup 195}Pt NMR spectroscopy has been used to characterize the Pt(II) complexes.

  18. Structural analysis and thermal remote sensing of the Los Humeros Volcanic Complex: Implications for volcano structure and geothermal exploration

    Science.gov (United States)

    Norini, G.; Groppelli, G.; Sulpizio, R.; Carrasco-Núñez, G.; Dávila-Harris, P.; Pellicioli, C.; Zucca, F.; De Franco, R.

    2015-08-01

    The Los Humeros Volcanic Complex (LHVC) is an important geothermal target in the Trans-Mexican Volcanic Belt. Understanding the structure of the LHVC and its influence on the occurrence of thermal anomalies and hydrothermal fluids is important to get insights into the interplay between the volcano-tectonic setting and the characteristics of the geothermal resources in the area. In this study, we present a structural analysis of the LHVC, focused on Quaternary tectonic and volcano-tectonic features, including the areal distribution of monogenetic volcanic centers. Morphostructural analysis and structural field mapping revealed the geometry, kinematics and dynamics of the structural features in the study area. Also, thermal infrared remote sensing analysis has been applied to the LHVC for the first time, to map the main endogenous thermal anomalies. These data are integrated with newly proposed Unconformity Bounded Stratigraphic Units, to evaluate the implications for the structural behavior of the caldera complex and geothermal field. The LHVC is characterized by a multistage formation, with at least two major episodes of caldera collapse: Los Humeros Caldera (460 ka) and Los Potreros Caldera (100 ka). The study suggests that the geometry of the first collapse recalls a trap-door structure and impinges on a thick volcanic succession (10.5-1.55 Ma), now hosting the geothermal reservoir. The main ring-faults of the two calderas are buried and sealed by the widespread post-calderas volcanic products, and for this reason they probably do not have enough permeability to be the main conveyers of the hydrothermal fluid circulation. An active, previously unrecognized fault system of volcano-tectonic origin has been identified inside the Los Potreros Caldera. This fault system is the main geothermal target, probably originated by active resurgence of the caldera floor. The active fault system defines three distinct structural sectors in the caldera floor, where the

  19. Implication of Broadband Dispersion Measurements in Constraining Upper Mantle Velocity Structures

    Science.gov (United States)

    Kuponiyi, A.; Kao, H.; Cassidy, J. F.; Darbyshire, F. A.; Dosso, S. E.; Gosselin, J. M.; Spence, G.

    2017-12-01

    Dispersion measurements from earthquake (EQ) data are traditionally inverted to obtain 1-D shear-wave velocity models, which provide information on deep earth structures. However, in many cases, EQ-derived dispersion measurements lack short-period information, which theoretically should provide details of shallow structures. We show that in at least some cases short-period information, such as can be obtained from ambient seismic noise (ASN) processing, must be combined with EQ dispersion measurements to properly constrain deeper (e.g. upper-mantle) structures. To verify this, synthetic dispersion data are generated using hypothetical velocity models under four scenarios: EQ only (with and without deep low-velocity layers) and combined EQ and ASN data (with and without deep low-velocity layers). The now "broadband" dispersion data are inverted using a trans-dimensional Bayesian framework with the aim of recovering the initial velocity models and assessing uncertainties. Our results show that the deep low-velocity layer could only be recovered from the inversion of the combined ASN-EQ dispersion measurements. Given this result, we proceed to describe a method for obtaining reliable broadband dispersion measurements from both ASN and EQ and show examples for real data. The implication of this study in the characterization of lithospheric and upper mantle structures, such as the Lithosphere-Asthenosphere Boundary (LAB), is also discussed.

  20. Structure of FGFR3 transmembrane domain dimer: implications for signaling and human pathologies.

    Science.gov (United States)

    Bocharov, Eduard V; Lesovoy, Dmitry M; Goncharuk, Sergey A; Goncharuk, Marina V; Hristova, Kalina; Arseniev, Alexander S

    2013-11-05

    Fibroblast growth factor receptor 3 (FGFR3) transduces biochemical signals via lateral dimerization in the plasma membrane, and plays an important role in human development and disease. Eight different pathogenic mutations, implicated in cancers and growth disorders, have been identified in the FGFR3 transmembrane segment. Here, we describe the dimerization of the FGFR3 transmembrane domain in membrane-mimicking DPC/SDS (9/1) micelles. In the solved NMR structure, the two transmembrane helices pack into a symmetric left-handed dimer, with intermolecular stacking interactions occurring in the dimer central region. Some pathogenic mutations fall within the helix-helix interface, whereas others are located within a putative alternative interface. This implies that although the observed dimer structure is important for FGFR3 signaling, the mechanism of FGFR3-mediated transduction across the membrane is complex. We propose an FGFR3 signaling mechanism that is based on the solved structure, available structures of isolated soluble FGFR domains, and published biochemical and biophysical data. Copyright © 2013 Elsevier Ltd. All rights reserved.

  1. Manganese (II) induces chemical hypoxia by inhibiting HIF-prolyl hydroxylase: Implication in manganese-induced pulmonary inflammation

    International Nuclear Information System (INIS)

    Han, Jeongoh; Lee, Jong-Suk; Choi, Daekyu; Lee, Youna; Hong, Sungchae; Choi, Jungyun; Han, Songyi; Ko, Yujin; Kim, Jung-Ae; Mi Kim, Young; Jung, Yunjin

    2009-01-01

    Manganese (II), a transition metal, causes pulmonary inflammation upon environmental or occupational inhalation in excess. We investigated a potential molecular mechanism underlying manganese-induced pulmonary inflammation. Manganese (II) delayed HIF-1α protein disappearance, which occurred by inhibiting HIF-prolyl hydroxylase (HPH), the key enzyme for HIF-1α hydroxylation and subsequent von Hippel-Lindau(VHL)-dependent HIF-1α degradation. HPH inhibition by manganese (II) was neutralized significantly by elevated dose of iron. Consistent with this, the induction of cellular HIF-1α protein by manganese (II) was abolished by pretreatment with iron. Manganese (II) induced the HIF-1 target gene involved in pulmonary inflammation, vascular endothelial growth factor (VEGF), in lung carcinoma cell lines. The induction of VEGF was dependent on HIF-1. Manganese-induced VEGF promoted tube formation of HUVEC. Taken together, these data suggest that HIF-1 may be a potential mediator of manganese-induced pulmonary inflammation

  2. Structural relationships among the multiple forms of DNA-dependent RNA polymerase II from cultured parsley cells

    International Nuclear Information System (INIS)

    Link, G.; Bogorad, L.; Kidd, G.H.; Richter, G.

    1978-01-01

    DNA-dependent RNA polymerase II (or B) was purified from cultured parsley cells, and its molecular structure was examined in detail. Upon centrifugation through glycerol gradients, RNA polymerase II sediments as a single band with an apparent sedimentation constant of 15S. No contamination with RNA polymerases I or III could be detected when the activity of purified RNA polymerase II was assayed in the presence of high concentrations of α-amanitin. Analysis of purified RNA polymerase II be nondenaturing and denaturing polyacrylamide gel electrophoresis revealed that this enzyme exists in multiple forms. They were designated II(O), II(A), and II(B). It is suggested that each form has a subunit of Mr = 140000 as well as smaller polypeptides in common. They differ, however, in the molecular weights of their largest subunits which is 220000 in form II(O), 200000 in form II(A), and 180000 in form II(B). These large subunits were labelled with 125 I, digested with trypsin, and tryptic digests were compared by two-dimensional analysis on thin-layer plates (Elder et al. (1977) J. Biol. Chem. 252, 6510-6515). Fingerprints of tryptic digests from the polypeptides with Mr = 220000, Mr = 200000, and Mr = 180000 were similar. It is, therefore, suggested that these subunits are stucturally related. A tryptic digest was also produced from the subunit with Mr = 140000. Its fingerprint was found to yield a considerably different distribution of peptides as compared to those from the three large subunits. (orig.) [de

  3. On the modular structure of the genus-one Type II superstring low energy expansion

    International Nuclear Information System (INIS)

    D’Hoker, Eric; Green, Michael B.; Vanhove, Pierre

    2015-01-01

    The analytic contribution to the low energy expansion of Type II string amplitudes at genus-one is a power series in space-time derivatives with coefficients that are determined by integrals of modular functions over the complex structure modulus of the world-sheet torus. These modular functions are associated with world-sheet vacuum Feynman diagrams and given by multiple sums over the discrete momenta on the torus. In this paper we exhibit exact differential and algebraic relations for a certain infinite class of such modular functions by showing that they satisfy Laplace eigenvalue equations with inhomogeneous terms that are polynomial in non-holomorphic Eisenstein series. Furthermore, we argue that the set of modular functions that contribute to the coefficients of interactions up to order D 10 R 4 are linear sums of functions in this class and quadratic polynomials in Eisenstein series and odd Riemann zeta values. Integration over the complex structure results in coefficients of the low energy expansion that are rational numbers multiplying monomials in odd Riemann zeta values.

  4. Impact of monovalent cations on soil structure. Part II. Results of two Swiss soils

    Science.gov (United States)

    Farahani, Elham; Emami, Hojat; Keller, Thomas

    2018-01-01

    In this study, we investigated the impact of adding solutions with different potassium and sodium concentrations on dispersible clay, water retention characteristics, air permeability, and soil shrinkage behaviour using two agricultural soils from Switzerland with different clay content but similar organic carbon to clay ratio. Three different solutions (including only Na, only K, and the combination of both) were added to soil samples at three different cation ratio of soil structural stability levels, and the soil samples were incubated for one month. Our findings showed that the amount of readily dispersible clay increased with increasing Na concentrations and with increasing cation ratio of soil structural stability. The treatment with the maximum Na concentration resulted in the highest water retention and in the lowest shrinkage capacity. This was was associated with high amounts of readily dispersible clay. Air permeability generally increased during incubation due to moderate wetting and drying cycles, but the increase was negatively correlated with readily dispersible clay. Readily dispersible clay decreased with increasing K, while readily dispersible clay increased with increasing K in Iranian soil (Part I of our study). This can be attributed to the different clay mineralogy of the studied soils (muscovite in Part I and illite in Part II).

  5. Testing and Analysis of a Composite Non-Cylindrical Aircraft Fuselage Structure . Part II; Severe Damage

    Science.gov (United States)

    Przekop, Adam; Jegley, Dawn C.; Lovejoy, Andrew E.; Rouse, Marshall; Wu, Hsi-Yung T.

    2016-01-01

    The Environmentally Responsible Aviation Project aimed to develop aircraft technologies enabling significant fuel burn and community noise reductions. Small incremental changes to the conventional metallic alloy-based 'tube and wing' configuration were not sufficient to achieve the desired metrics. One airframe concept identified by the project as having the potential to dramatically improve aircraft performance was a composite-based hybrid wing body configuration. Such a concept, however, presented inherent challenges stemming from, among other factors, the necessity to transfer wing loads through the entire center fuselage section which accommodates a pressurized cabin confined by flat or nearly flat panels. This paper discusses a finite element analysis and the testing of a large-scale hybrid wing body center section structure developed and constructed to demonstrate that the Pultruded Rod Stitched Efficient Unitized Structure concept can meet these challenging demands of the next generation airframes. Part II of the paper considers the final test to failure of the test article in the presence of an intentionally inflicted severe discrete source damage under the wing up-bending loading condition. Finite element analysis results are compared with measurements acquired during the test and demonstrate that the hybrid wing body test article was able to redistribute and support the required design loads in a severely damaged condition.

  6. On the modular structure of the genus-one Type II superstring low energy expansion

    Energy Technology Data Exchange (ETDEWEB)

    D’Hoker, Eric [Department of Physics and Astronomy,University of California, Los Angeles, CA 90095 (United States); Green, Michael B. [Department of Applied Mathematics and Theoretical Physics,Wilberforce Road, Cambridge CB3 0WA (United Kingdom); Vanhove, Pierre [Institut des Hautes Études Scientifiques, Le Bois-Marie, 35 route de Chartres,F-91440 Bures-sur-Yvette (France); Institut de physique théorique, Université Paris Saclay, CEA, CNRS,F-91191 Gif-sur-Yvette (France)

    2015-08-11

    The analytic contribution to the low energy expansion of Type II string amplitudes at genus-one is a power series in space-time derivatives with coefficients that are determined by integrals of modular functions over the complex structure modulus of the world-sheet torus. These modular functions are associated with world-sheet vacuum Feynman diagrams and given by multiple sums over the discrete momenta on the torus. In this paper we exhibit exact differential and algebraic relations for a certain infinite class of such modular functions by showing that they satisfy Laplace eigenvalue equations with inhomogeneous terms that are polynomial in non-holomorphic Eisenstein series. Furthermore, we argue that the set of modular functions that contribute to the coefficients of interactions up to order D{sup 10}R{sup 4} are linear sums of functions in this class and quadratic polynomials in Eisenstein series and odd Riemann zeta values. Integration over the complex structure results in coefficients of the low energy expansion that are rational numbers multiplying monomials in odd Riemann zeta values.

  7. Heysham II/Torness power stations: Seismic qualification of core structures and boilers

    International Nuclear Information System (INIS)

    Shepherd, D.J.

    1990-01-01

    For the advanced gas cooled reactors at Heysham II and Torness the seismic qualification of the core and support structures and boilers posed special problems. In each case the response was highly non-linear due to impacting. Within the core itself there are many thousands of degrees of freedom each dominated by impacting during the seismic event and these impact forces are transmitted to the support structure. The boilers, although supported and located in the design case by linear systems, have their motion during the seismic event controlled by seismic restraints and other components which introduce substantial impacting during seismic excitation. For both these important components a substantial programme of testing was carried out to validate an analysis approach. This testing and correlation with analysis is described in detail for both components. In the case of the core the qualification was based upon a non-linear code AGRCORE which was specifically developed to handle the large number of impact degrees of freedom for this component. The implementation of this code is also described together with a brief summary of results. The boiler analysis was ultimately carried out using conventional finite difference codes and the implementation of these together with a summary of results is also presented. (author). 13 figs, 1 tab

  8. Hydrothermal synthesis, crystal structures, and enantioselective adsorption property of bis(L-histidinato)nickel(II) monohydrate

    Science.gov (United States)

    Ramos, Christian Paul L.; Conato, Marlon T.

    2018-05-01

    Despite the numerous researches in metal-organic frameworks (MOFs), there are only few reports on biologically important amino acids, histidine in particular, on its use as bridging ligand in the construction of open-framework architectures. In this work, hydrothermal synthesis was used to prepare a compound based on Ni2+ and histidine. The coordination assembly of imidazole side chain of histidine with divalent nickel ions in aqueous condition yielded purple prismatic solids. Single crystal X-ray diffraction (XRD) analysis of the product revealed structure for Ni(C6H8N3O2)2 • H2O that has a monoclinic (C2) structure with lattice parameters, a = 29.41, b = 8.27, c = 6.31 Å, β = 90.01 ˚. Circular dichroism - optical rotatory dispersion (CD-ORD), Powder X-ray diffraction (PXRD) and Fourier transform - infrared spectroscopy (FT-IR) analyses are conducted to further characterize the crystals. Enantioselective adsorption analysis using racemic mixture of 2-butanol confirmed bis(L-histidinato)nickel(II) monohydrate MOF crystal's enantioselective property preferentially favoring the adsorption of (S)-2-butanol isomer.

  9. Crystal structures and thermodynamics/kinetics of Zn(II) coordination polymers with helical chains

    Energy Technology Data Exchange (ETDEWEB)

    He, Tian [Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of the Ministry of Education, College of Chemistry and Materials Science, Northwest University, Xi’an 710069 (China); Yue, Ke-Fen, E-mail: ykflyy@nwu.edu.cn [Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of the Ministry of Education, College of Chemistry and Materials Science, Northwest University, Xi’an 710069 (China); Zhao, Yi-xing; Chen, San-Ping [Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of the Ministry of Education, College of Chemistry and Materials Science, Northwest University, Xi’an 710069 (China); Zhou, Chun-sheng, E-mail: slzhoucs@126.com.cn [Shaanxi Key Laboratory of Comprehensive Utilization of Tailings Resources, College of Chemical Engineering and Modern Materials, Shangluo University, Shangluo 726000 (China); Yan, Ni [Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of the Ministry of Education, College of Chemistry and Materials Science, Northwest University, Xi’an 710069 (China)

    2016-07-15

    Solvothermal reactions of Zn(II) acetates and four V-shaped carboxylates ligands in the presence of 1,4-Bis(2-methyl-imidazol-1-yl)butane afforded four interesting Zn(II) coordination polymers with helical chains, namely, {[Zn(bib)(atibdc)]·2H_2O}{sub n} (1), {[Zn(bib)(atbip)]·H_2O}{sub n} (2), {[Zn(bib)(2,2′-tda)]}{sub n} (3) and {[Zn(bib)(5-tbipa)]·EtOH}{sub n} (4), (H{sub 2}atibdc=5-amino-2,4,6-triiodoisophthalic acid, H{sub 2}atbip=5-amino-2,4,6-tribromoisophthalic acid, 2,2′-H{sub 2}tad=2,2′-thiodiacetic acid, 5-H{sub 2}tbipa=5-tert-butyl-isophthalic acid). 1 reveals a 3D chiral framework with three kinds of helical chains along a, b and c axis. 2 shows a 2D step-type chiral framework with right-handed helical chains. 3 displays a wavelike 2D layer network possessing alternate left- and right-handed helical chains. 4 presents a four-connected 3D framework with zigzag and meso-helical chains. The different spacers and substituent group of carboxylic acid ligands may lead to the diverse network structures of 1–4. The fluorescent properties of complexes 1−4 were studied. In addition, the thermal decompositions properties of 1–4 were investigated by simultaneous TG/DTG–DSC technique. The apparent activation energy E and the pre-exponential factor (A) of skeleton collapse for the complexes 1–4 are calculated by the integral Kissinger's method and Ozawa–Doyle's method. The activation energy E (E{sub 1}=209.658 kJ·mol{sup −1}, E{sub 2}=250.037 kJ mol{sup −1}, E{sub 3}=225.300 kJ mol{sup −1}, E{sub 4}=186.529 kJ·mol{sup −1}) demonstrates that the reaction rate of the melting decomposition is slow. The thermodynamic parameters (ΔH{sup ‡}, ΔG{sup ‡} and ΔS{sup ‡}) at the peak temperatures of the DTG curves were also calculated. ΔG{sup ‡}>0 indicates that the skeleton collapse is not spontaneous. ΔH{sub d}>0 suggests that the skeleton collapse is endothermic, corresponding to the intense endothermic peak of the DSC

  10. Vitamin D receptor signaling and its therapeutic implications: Genome-wide and structural view.

    Science.gov (United States)

    Carlberg, Carsten; Molnár, Ferdinand

    2015-05-01

    Vitamin D3 is one of the few natural compounds that has, via its metabolite 1α,25-dihydroxyvitamin D3 (1,25(OH)2D3) and the transcription factor vitamin D receptor (VDR), a direct effect on gene regulation. For efficiently applying the therapeutic and disease-preventing potential of 1,25(OH)2D3 and its synthetic analogs, the key steps in vitamin D signaling need to be understood. These are the different types of molecular interactions with the VDR, such as (i) the complex formation of VDR with genomic DNA, (ii) the interaction of VDR with its partner transcription factors, (iii) the binding of 1,25(OH)2D3 or its synthetic analogs within the ligand-binding pocket of the VDR, and (iv) the resulting conformational change on the surface of the VDR leading to a change of the protein-protein interaction profile of the receptor with other proteins. This review will present the latest genome-wide insight into vitamin D signaling, and will discuss its therapeutic implications.

  11. Genetic structure and evolution of the Vps25 family, a yeast ESCRT-II component

    Directory of Open Access Journals (Sweden)

    Slater Ruth

    2006-08-01

    Full Text Available Abstract Background Vps25p is the product of yeast gene VPS25 and is found in an endosomal sorting complex required for transport (ESCRT-II, along with Vps22p and Vps36p. This complex is essential for sorting of ubiquitinated biosynthetic and endosomal cargoes into endosomes. Results We found that VPS25 is a highly conserved and widely expressed eukaryotic gene, with single orthologs in chromalveolate, excavate, amoebozoan, plant, fungal and metazoan species. Two paralogs were found in Trichomonas vaginalis. An ortholog was strikingly absent from the Encephalitozoon cuniculi genome. Intron positions were analyzed in VPS25 from 36 species. We found evidence for five ancestral VPS25 introns, intron loss, and single instances of intron gain (a Paramecium species and intron slippage (Theileria species. Processed pseudogenes were identified in four mammalian genomes, with a notable absence in the mouse genome. Two retropseudogenes were found in the chimpanzee genome, one more recently inserted, and one evolving from a common primate ancestor. The amino acid sequences of 119 Vps25 orthologs are aligned, compared with the known secondary structure of yeast Vps25p, and used to carry out phylogenetic analysis. Residues in two amino-terminal PPXY motifs (motif I and II, involved in dimerization of Vps25p and interaction with Vps22p and Vps36p, were closely, but not absolutely conserved. Specifically, motif I was absent in Vps25 homologs of chromalveolates, euglenozoa, and diplomonads. A highly conserved carboxy-terminal lysine was identified, which suggests Vps25 is ubiquitinated. Arginine-83 of yeast Vps25p involved in Vps22p interaction was highly, but not absolutely, conserved. Human tissue expression analysis showed universal expression. Conclusion We have identified 119 orthologs of yeast Vps25p. Expression of mammalian VPS25 in a wide range of tissues, and the presence in a broad range of eukaryotic species, indicates a basic role in eukaryotic cell

  12. Standing on shaky ground- US patent-eligibility of isolated DNA and genetic diagnostics after AMP v. USPTO - Part II (practical implications & chances for Supreme Court Review)

    DEFF Research Database (Denmark)

    Minssen, Timo; Nilsson, David

    2012-01-01

    This is the second part of a four-partite article discussing the US Federal Circuit decision in AMP v. USPTO , also known as the ACLU /Myriad "gene patenting" case ("Myriad"). Part I commenced with a description of the legal framework and an explanation of how the decision relates to the recently...... of the outcome, i.e. the three different opinions of the Federal Circuit judges Lourie, Moore & Bryson who comprised the panel (3). Part II will now continue the tale with a detailed analysis of the decision's practical implications (4), which is followed by a closer look on the chances for an ultimate Supreme...

  13. Structure and Stability of High-Pressure Dolomite with Implications for the Earth's Deep Carbon Cycle

    Science.gov (United States)

    Solomatova, N. V.; Asimow, P. D.

    2014-12-01

    Carbon is subducted into the mantle primarily in the form of metasomatically calcium-enriched basaltic rock, calcified serpentinites and carbonaceous ooze. The fate of these carbonates in subduction zones is not well understood. End-member CaMg(CO3)2 dolomite typically breaks down into two carbonates at 2-7 GPa, which may further decompose to oxides and CO2-bearing fluid. However, high-pressure X-ray diffraction experiments have recently shown that the presence of iron may be sufficient to stabilize dolomite I to high pressures, allowing the transformation to dolomite II at 17 GPa and subsequently to dolomite III at 35 GPa [1][2]. Such phases may be a principal host for deeply subducted carbon. The structure and equation of state of these high-pressure phases is debated and the effect of varying concentrations of iron is unknown, creating a need for theoretical calculations. Here we compare calculated dolomite structures to experimentally observed phases. Using the Vienna ab-initio simulation package (VASP) interfaced with a genetic algorithm that predicts crystal structures (USPEX), a monoclinic phase with space group 5 ("dolomite sg5") was found for pure end-member dolomite. Dolomite sg5 has a lower energy than reported dolomite structures and an equation of state that resembles that of dolomite III. It is possible that dolomite sg5 is not achieved experimentally due to a large energy barrier and a correspondingly large required volume drop, resulting in the transformation to metastable dolomite II. Due to the complex energy landscape for candidate high-pressure dolomite structures, it is likely that several competing polymorphs exist. Determining the behavior of high-pressure Ca-Mg-Fe(-Mn) dolomite phases in subduction environments is critical for our understanding of the Earth's deep carbon cycle and supercell calculations with Fe substitution are in progress. [1] Mao, Z., Armentrout, M., Rainey, E., Manning, C. E., Dera, P., Prakapenka, V. B., and Kavner, A

  14. Mutations in the VLGR1 Gene Implicate G-Protein Signaling in the Pathogenesis of Usher Syndrome Type II

    Science.gov (United States)

    Weston, Michael D.; Luijendijk, Mirjam W. J.; Humphrey, Kurt D.; Möller, Claes; Kimberling, William J.

    2004-01-01

    Usher syndrome type II (USH2) is a genetically heterogeneous autosomal recessive disorder with at least three genetic subtypes (USH2A, USH2B, and USH2C) and is classified phenotypically as congenital hearing loss and progressive retinitis pigmentosa. The VLGR1 (MASS1) gene in the 5q14.3-q21.1 USH2C locus was considered a likely candidate on the basis of its protein motif structure and expressed-sequence-tag representation from both cochlear and retinal subtracted libraries. Denaturing high-performance liquid chromatography and direct sequencing of polymerase-chain-reaction products amplified from 10 genetically independent patients with USH2C and 156 other patients with USH2 identified four isoform-specific VLGR1 mutations (Q2301X, I2906FS, M2931FS, and T6244X) from three families with USH2C, as well as two sporadic cases. All patients with VLGR1 mutations are female, a significant deviation from random expectations. The ligand(s) for the VLGR1 protein is unknown, but on the basis of its potential extracellular and intracellular protein-protein interaction domains and its wide mRNA expression profile, it is probable that VLGR1 serves diverse cellular and signaling processes. VLGR1 mutations have been previously identified in both humans and mice and are associated with a reflex-seizure phenotype in both species. The identification of additional VLGR1 mutations to test whether a phenotype/genotype correlation exists, akin to that shown for other Usher syndrome disease genes, is warranted. PMID:14740321

  15. Unprecedented Hexanuclear Cobalt(II Nonsymmetrical Salamo-Based Coordination Compound: Synthesis, Crystal Structure, and Photophysical Properties

    Directory of Open Access Journals (Sweden)

    Zong-Li Ren

    2018-03-01

    Full Text Available A novel hexanuclear Co(II coordination compound with a nonsymmetrical Salamo-type bisoxime ligandH4L, namely [{Co3(HL(MeO(MeOH2(OAc2}2]·2MeOH, was prepared and characterized by elemental analyses, UV–vis, IR and fluorescence spectra, and X-ray single-crystal diffraction analysis. Each Co(II is hexacoordinated, and possesses a distorted CoO6 or CoO4N2 octahedrons. The Co(II coordination compound possesses a self-assembled infinite 2D supramolecular structure with the help of the intermolecular C–H···O interactions. Meanwhile, the photophysical properties of the Co(II coordination compound were studied.

  16. Chromite and olivine in type II chondrules in carbonaceous and ordinary chondrites - Implications for thermal histories and group differences

    Science.gov (United States)

    Johnson, Craig A.; Prinz, Martin

    1991-01-01

    Unequilibrated chromite and olivine margin compositions in type II chondrules are noted to differ systematically among three of the chondrite groups, suggesting that type II liquids differed in composition among the groups. These differences may be interpreted as indicators of different chemical compositions of the precursor solids which underwent melting, or, perhaps, as differences in the extent to which immiscible metal sulfide droplets were lost during chondrule formation. Because zinc is detectable only in type II chromites which have undergone reequilibration, the high zinc contents reported for chondritic chromites in other studies probably reflect redistribution during thermal metamorphism.

  17. Photosystem II Photochemistry and Phycobiliprotein of the Red Algae Kappaphycus alvarezii and Their Implications for Light Adaptation

    OpenAIRE

    Guan, Xiangyu; Wang, Jinfeng; Zhu, Jianyi; Yao, Chunyan; Liu, Jianguo; Qin, Song; Jiang, Peng

    2013-01-01

    Photosystem II photochemistry and phycobiliprotein (PBP) genes of red algae Kappaphycus alvarezii, raw material of κ -carrageenan used in food and pharmaceutical industries, were analyzed in this study. Minimum saturating irradiance (I k ) of this algal species was less than 115  μ mol m−2 s−1. Its actual PSII efficiency (yield II) increased when light intensity enhanced and decreased when light intensity reached 200  μ mol m−2 s−1. Under dim light, yield II declined at first and then increas...

  18. Synthesis, spectroscopic and DNA binding ability of Co{sup II}, Ni{sup II}, Cu{sup II} and Zn{sup II} complexes of Schiff base ligand (E)-1-(((1H-benzo[d]imidazol-2-yl)methylimino)methyl)naphthalen-2-ol. X-ray crystal structure determination of cobalt (II) complex

    Energy Technology Data Exchange (ETDEWEB)

    Yarkandi, Naeema H. [Chemistry Department, Faculty of Applied Science, Umm Al–Qura University, Makkah (Saudi Arabia); El-Ghamry, Hoda A., E-mail: helghamrymo@yahoo.com [Chemistry Department, Faculty of Applied Science, Umm Al–Qura University, Makkah (Saudi Arabia); Chemistry Department, Faculty of Science, Tanta University, Tanta (Egypt); Gaber, Mohamed [Chemistry Department, Faculty of Science, Tanta University, Tanta (Egypt)

    2017-06-01

    A novel Schiff base ligand, (E)-1-(((1H-benzo[d]imidazol-2-yl)methylimino)methyl)naphthalen-2-ol (HL), has been designed and synthesized in addition to its metal chelates [Co(L){sub 2}]·l2H{sub 2}O, [Ni(L)Cl·(H{sub 2}O){sub 2}].5H{sub 2}O, [Cu(L)Cl] and [Zn(L)(CH{sub 3}COO)]. The structures of the isolated compounds have been confirmed and identified by means of different spectral and physicochemical techniques including CHN analysis, {sup 1}H &{sup 13}C NMR, mass spectral analysis, molar conductivity measurement, UV–Vis, infrared, magnetic moment in addition to TGA technique. The infrared spectral results ascertained that the ligand acts as monobasic tridentate binding to the metal centers via deprotonated hydroxyl oxygen, azomethine and imidazole nitrogen atoms. The UV–Vis, magnetic susceptibility and molar conductivity data implied octahedral geometry for Co(II) & Ni(II) complexes, tetrahedral for Zn(II) complex and square planar for Cu(II) complex. X-ray structural analysis of Co(II) complex 1 has been reported and discussed. Moreover, the type of interaction between the ligand & its complexes towards salmon sperm DNA (SS-DNA) has been examined by the measurement of absorption spectra and viscosity which confirmed that the ligand and its complexes interact with DNA via intercalation interaction as concluded from the values of binding constants (K{sub b}). - Highlights: • Synthesis of Co{sup II}, Ni{sup II}, Cu{sup II} and Zn{sup II} complexes of the Schiff base ligand based on 2-(aminomethyl)benzimidazole moiety. • The constitutions and structures of the ligand and complexes were elucidated. • Molecular structure of Co{sup II} complex was confirmed by single crystal X-ray diffraction method. • The ligand and its complexes interact with SS-DNA via intercalation mods.

  19. Structural diversity and fluorescence properties of three 2-sulfoterephthalate Cd{sup II}/Zn{sup II} coordination polymers employing 1,4-bisbenzimidazole

    Energy Technology Data Exchange (ETDEWEB)

    Ren, Yixia, E-mail: renyixia1@163.com; Chai, Hongmei; Tang, Long; Hou, Xiangyang; Wang, Jijiang

    2016-02-15

    Three novel coordination polymers, namely, [Cd(2-Hstp)(1,4-bbi)(H{sub 2}O){sub 2}]·3H{sub 2}O (1), [Cd{sub 1.5}(2-stp)(1,4-bbi)(H{sub 2}O){sub 2}]·H{sub 2}O (2) and [Zn{sub 2}(2-stp)(μ{sub 2}-OH)(1,4-bbi){sub 1.5}(H{sub 2}O)]·6H{sub 2}O (3) (2-H{sub 3}stp is equal to 2-sulfoterephthalate and 1,4-bisbenzimidazole is equal to 1,4-bbi), have been synthesized by hydrothermal reaction. The structural analyses show that 1 and 2 possess different structural features despite the same raw materials, which are 1D chain structure featuring 6-member-water H-bonds cluster and 3D bbi-pillared wavy-like layer framework, respectively. As changing the metal ion to zinc ion, 3 exhibits 3D stp-pillared layer architecture, which discovers the effect of the central metal ions on the formation of metal–organic frameworks. The fluorescence studies show that the emissions of the coordination polymers are attributed to the ligand π–π* transition, which means they could be potential fluorescence materials. - Graphical abstract: Three new Cd{sup II}/Zn{sup II} 2-sulfoterephthalate (2-H{sub 3}stp) complexes with 1,4-bisbenzimidazole (1,4-bbi) are described. Complex 1 exhibits one-dimensional chain-like structure, 2 is a three-dimensional bbi-pillared wavy-like layer framework, while 3 is a three-dimensional stp-pillared layer architecture. Fluorescence spectra exhibit the π–π* transition of two organic ligands. - Highlights: • Three Cd{sup II}/Mn{sup II} 2-sulfoterephthalate complexes containing 1,4-bisbenzimidazole. • Different structural features despite the same raw materials for 1 and 2. • Fluorescence spectra exhibit the π–π* transition of organic ligands.

  20. The changing structure of the international oil industry: implications for OPEC

    International Nuclear Information System (INIS)

    Abdalla, K.L.; )

    1995-01-01

    This paper examines the changes in international oil market structure observed in the 1980s and early 1990s and assesses possible effects on oil market conditions in the future and implications for OPEC. It focuses on the trend toward a more vertical organization mainly resulting from substantial purchases of downstream assets by state owned oil companies in major oil producing countries. While the Gulf war prevented greater horizontal concentration of oil reserves, it merely interrupted the trend toward vertical concentration in the international oil industry. The vertical integration of only some of the OPEC members will cause a further divergence of goals within the organization resulting in a lower likelihood of OPEC regaining its former position as an effective cartel. If the trend toward greater vertical concentration increases, future oil prices will, in part, be affected by decisions made by vertically integrated firms. (author)

  1. The n-propyl 3-azido-2,3-dideoxy-β-D-arabino-hexopyranoside: Syntheses, crystal structure, physical properties and stability constants of their complexes with Cu(II), Ni(II) and VO(II)

    Science.gov (United States)

    Barabaś, Anna; Madura, Izabela D.; Marek, Paulina H.; Dąbrowska, Aleksandra M.

    2017-11-01

    The structure, conformation and configuration of the n-propyl 3-azido-2,3-dideoxy-β-D-arabino-hexopyranoside (BAra-nPr) were determined by 1H NMR, 13C NMR, and IR spectroscopy, as well as by optical rotation. The crystal structure was confirmed by single-crystal X-ray diffraction studies at room temperature. The compound crystallizes in P21 space group symmetry of the monoclinic system. The molecule has a 4C1 chair conformation with azide group in the equatorial position both in a solution as well as in the crystal. The spatial arrangement of azide group is compared to other previously determined azidosugars. The hydrogen bonds between the hydroxyl group of sugar molecules lead to a ribbon structure observed also for the ethyl homolog. The packing of ribbons is dependent on the alkyl substituent length and with the elongation changes from pseudohexagonal to lamellar. Acidity constants for the n-propyl 3-azido-2,3-dideoxy-β-D-arabino-hexopyranoside (BAra-nPr) in an aqueous solution were evaluated by the spectrophotometric and potentiometric titrations methods. Title compound exhibit blue absorption with the maximum wavelengths in the range of 266 nm and 306 nm. Based on these measurements we showed equilibria existing in a particular solution and a distribution of species which have formed during the titration. We also investigated interactions between Cu(II), Ni(II) and VO(II) and title compound (as ligand L) during complexometric titration. On these bases we identified that in [CuII-BAra-nPr]2+ the ratio of the ligand L to metal ion M(II) was 3:1, while in [NiII-BAra-nPr]2+ and [VOII-BAra-nPr]2+ complexes 2:1 ratios were found. The cumulative stability constants (as log β) occurring in an aqueous solution for the complexes of BAra-nPr with Cu(II), Ni(II) and VO(IV) were 14.57; 11.71 and 4.20, respectively.

  2. Turbulent flow structure at a discordant river confluence: Asymmetric jet dynamics with implications for channel morphology

    Science.gov (United States)

    Sukhodolov, Alexander N.; Krick, Julian; Sukhodolova, Tatiana A.; Cheng, Zhengyang; Rhoads, Bruce L.; Constantinescu, George S.

    2017-06-01

    Only a handful of field studies have examined turbulent flow structure at discordant confluences; the dynamics of flow at such confluences have mainly been examined in the laboratory. This paper reports results of a field-based investigation of turbulent flow structure at a discordant river confluence. These results support the hypothesis that flow at a discordant alluvial confluence with a velocity ratio greater than 2 exhibits jet-like characteristics. Scaling analysis shows that the dynamics of the jet core are quite similar to those of free jets but that the complex structure of flow at the confluence imposes strong effects that can locally suppress or enhance the spreading rate of the jet. This jet-like behavior of the flow has important implications for morphodynamic processes at these types of confluences. The highly energetic core of the jet at this discordant confluence is displaced away from the riverbed, thereby inhibiting scour; however, helical motion develops adjacent to the jet, particularly at high flows, which may promote scour. Numerical experiments demonstrate that the presence or absence of a depositional wedge at the mouth of the tributary can strongly influence detachment of the jet from the bed and the angle of the jet within the confluence.

  3. A new Pb{sup II}(ethylenediaminetetraacetate) coordination polymer with a two-dimensional layer structure

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, D., E-mail: iamzd@hpu.edu.cn; Zhang, R. H.; Li, F. F. [Henan Polytechnic University, Department of Physics and Chemistry (China)

    2016-12-15

    A new Pb{sup II}−edta{sup 4–} coordination polymer, Pb{sub 2}(edta)(H{sub 2}O){sub 0.76} (edta{sup 4–} = ethylenediaminetetraacetate) was synthesized under hydrothermal condition. Single crystal X-ray analysis reveals that it represents a novel two-dimensional (2D) Pb{sup 2+}–edta{sup 4–} layer structure with a (4,8{sup 2})-topology. Each edta{sup 4–} ligand employs its four carboxylate O and two N atoms to chelate one Pb{sup II} atom (hexa-coordinated) and connects five Pb{sup II} atoms (ennea-coordinated) via its four carboxylate groups to form 2D layer framework. Adjacent layers are packed into the overall structure through vander Waals interactions.

  4. Structural analysis of site-directed mutants of cellular retinoic acid-binding protein II addresses the relationship between structural integrity and ligand binding

    International Nuclear Information System (INIS)

    Vaezeslami, Soheila; Jia, Xiaofei; Vasileiou, Chrysoula; Borhan, Babak; Geiger, James H.

    2008-01-01

    A water network stabilizes the structure of cellular retionic acid binding protein II. The structural integrity of cellular retinoic acid-binding protein II (CRABPII) has been investigated using the crystal structures of CRABPII mutants. The overall fold was well maintained by these CRABPII mutants, each of which carried multiple different mutations. A water-mediated network is found to be present across the large binding cavity, extending from Arg111 deep inside the cavity to the α2 helix at its entrance. This chain of interactions acts as a ‘pillar’ that maintains the integrity of the protein. The disruption of the water network upon loss of Arg111 leads to decreased structural integrity of the protein. A water-mediated network can be re-established by introducing the hydrophilic Glu121 inside the cavity, which results in a rigid protein with the α2 helix adopting an altered conformation compared with wild-type CRABPII

  5. Influence of crystal structure on the CoII diffusion behavior in the Zn1-xCoxO system

    International Nuclear Information System (INIS)

    Peiteado, M.; Makovec, D.; Villegas, M.; Caballero, A.C.

    2008-01-01

    The solid state interaction of the Zn 1-x Co x O nominal system is investigated by means of diffusion couples and analysis of co-precipitated samples. The formation of a homogeneous Co:ZnO solid solution is found to be determined by the crystal structure from which Co II ions diffuse into the wurtzite lattice. No diffusion is observed whenever the CoO rock-salt structure is formed from the Co II precursor. On the contrary, the diffusion from the Co 3 O 4 spinel phase is feasible but has a limited temperature range defined by the reduction at a high temperature of Co III -Co II , since this process again leads to the formation of the rock-salt structure. However, when using a highly reactive and homogeneous co-precipitated starting powder, neither the spinel phase nor the rock-salt structure is formed, and a Co II :ZnO solid solution is obtained, which remains stable up to high temperatures. - Graphical abstract: Maximum diffusion distance for the ZnO-CoO x couple as a function of temperature. Dashed gray lines represent the temperature values at which the transformations between CoO and Co 3 O 4 compounds take place

  6. Synthesis and Characterization of Cu(II), Co(II) and Ni(II) Complexes of Trithiocyanuric Acid: The Structure of {N,N'-Bis(3-Aminopropyl)-1,3-Propanediamine}-(Trithiocyanurato)Nickel(II)

    Czech Academy of Sciences Publication Activity Database

    Kopel, P.; Trávníček, Zdeněk; Kvítek, L.; Černošek, Z.; Wrzeszcz, G.; Marek, J.

    2003-01-01

    Roč. 56, č. 1 (2003), s. 1-11 ISSN 0095-8972 R&D Projects: GA ČR GA203/00/0152; GA AV ČR IBS5038351 Institutional research plan: CEZ:AV0Z5038910 Keywords : Copper(II) * cobalt(II) and nickel(II) complexes * Trithiocyanuric acid Subject RIV: CE - Biochemistry Impact factor: 0.841, year: 2003

  7. Synthesis, structural, photoluminescence, vibrational and DFT investigation of the bis (4-aminopyridinium) tetrachloridocuprate(II) monohydrate

    International Nuclear Information System (INIS)

    Kessentini, A.; Belhouchet, M.; Suñol, J.J.; Abid, Y.; Mhiri, T.

    2014-01-01

    The crystals of the family of alkylammonuim tetrachloridocuprate (II), (C 5 H 7 N 2 ) 2 CuCl 4 H 2 O, have been grown, structurally characterized and their vibrational as well as optical properties been studied. A preliminary single crystal X-ray diffraction structural analysis has revealed that the title compound belongs to the monoclinic system with space group C2/c. Its unit cell dimensions are: a=8.454 (2) Å, b=14.279 (2) Å, c=14.363 (3) Å, β=95.813 (4)°, with Z=4 and its crystal structure was determined and refined down to R 1 =0.029 and wR 2 =0.080. The crystal lattice is composed of discrete [CuCl 4 ] 2− tetrahedra surrounded by 4-aminopyridinium cations and water molecules which are interconnected by means of hydrogen bonding contacts [N–H…Cl, O–H…Cl and N–H…O]. Furthermore, the room temperature IR and Raman spectra of the title compound were recorded and analyzed. The optimized molecular structure and the vibrational spectra were calculated by the density functional theory (DFT) method using the B3LYP function. The organic–inorganic hybrid crystal thin film can be easily prepared by spin-coating method from the ethanol solution of the (C 5 H 7 N 2 ) 2 CuCl 4 H 2 O perovskite and it showed characteristic absorptions of CuCl-based layered perovskite centered at 288 and 400 nm, as well as the photoluminescence peak at around 443 nm. The unaided-eye-detectable blue luminescence emission comes from the excitonic transition in the CuCl 4 anions. - Highlights: • A new hybrid compound (C 5 H 7 N 2 ) 2 CuCl 4 H 2 O was synthesized. • Vibrational properties were studied by IR and Raman spectroscopy and examined theoretically using the DFT/B3LYP/LanL2DZ level of theory. • The UV–vis spectrum shows two absorption peaks at 288 and at 400 nm. • This compound show a strong blue emission at 443 nm

  8. Structural oxidation state studies of the manganese cluster in the oxygen evolving complex of photosystem II

    Energy Technology Data Exchange (ETDEWEB)

    Liang, Wenchuan [Univ. of California, Berkeley, CA (United States)

    1994-11-01

    X-ray absorption spectroscopy (XAS) was performed on Photosystem II (PSII)-enriched membranes prepared from spinach to explore: (1) the correlation between structure and magnetic spin state of the Mn cluster in the oxygen evolving complex (OEC) in the S2 state; and (2) the oxidation state changes of the Mn cluster in the flash-induced S-states. The structure of the Mn cluster in the S2 state with the g~4 electron paramagnetic resonance (EPR) signal (S2-g4 state) was compared with that in the S2 state with multiline signal (S2-MLS state) and the S1 state. The S2-g4 state has a higher XAS inflection point energy than that of the S1 state, indicating the oxidation of Mn in the advance from the S1 to the S2-g4 state. Differences in the edge shape and in the extended X-ray absorption fine structure (EXAFS) show that the structure of the Mn cluster in the S2-g4 state is different from that in the S2-MLS or the S1 state. In the S2-g4 state, the second shell of backscatterers from the Mn absorber contains two Mn-Mn distances of 2.73 Å and 2.85 Å. Very little distance disorder exists in the second shell of the S1 or S2-MLS states. The third shell of the S2-g4 state at about 3.3 Å also contains increased heterogeneity relative to that of the S2-MLS or the S1 state. Various S-states were prepared at room-temperature by saturating, single-turnover flashes. The flash-dependent oscillation in the amplitude of the MLS was used to characterize the S-state composition and to construct "pure" S-state Mn K-edge spectra. The edge position shifts to higher energy by 1.8 eV upon the S1 → S2 transition.

  9. Synthesis, structural, photoluminescence, vibrational and DFT investigation of the bis (4-aminopyridinium) tetrachloridocuprate(II) monohydrate

    Energy Technology Data Exchange (ETDEWEB)

    Kessentini, A., E-mail: kessentiniabir@gmail.com [Laboratoire Physico-Chimie de l’Etat Solide, Département de Chimie, Faculté des Sciences de Sfax, Université de Sfax, B. P. 1171, 3000 Sfax (Tunisia); Belhouchet, M. [Laboratoire Physico-Chimie de l’Etat Solide, Département de Chimie, Faculté des Sciences de Sfax, Université de Sfax, B. P. 1171, 3000 Sfax (Tunisia); Suñol, J.J. [Departamento De Fisica, Universita de Girona, Compus Montilivi, Girona 17071 (Spain); Abid, Y. [Laboratoire de Physique appliquée, Faculté des Sciences de Sfax, Université de Sfax, B. P. 1171, 3000 Sfax (Tunisia); Mhiri, T. [Laboratoire Physico-Chimie de l’Etat Solide, Département de Chimie, Faculté des Sciences de Sfax, Université de Sfax, B. P. 1171, 3000 Sfax (Tunisia)

    2014-05-01

    The crystals of the family of alkylammonuim tetrachloridocuprate (II), (C{sub 5}H{sub 7}N{sub 2}){sub 2}CuCl{sub 4}H{sub 2}O, have been grown, structurally characterized and their vibrational as well as optical properties been studied. A preliminary single crystal X-ray diffraction structural analysis has revealed that the title compound belongs to the monoclinic system with space group C2/c. Its unit cell dimensions are: a=8.454 (2) Å, b=14.279 (2) Å, c=14.363 (3) Å, β=95.813 (4)°, with Z=4 and its crystal structure was determined and refined down to R{sub 1}=0.029 and wR{sub 2}=0.080. The crystal lattice is composed of discrete [CuCl{sub 4}]{sup 2−} tetrahedra surrounded by 4-aminopyridinium cations and water molecules which are interconnected by means of hydrogen bonding contacts [N–H…Cl, O–H…Cl and N–H…O]. Furthermore, the room temperature IR and Raman spectra of the title compound were recorded and analyzed. The optimized molecular structure and the vibrational spectra were calculated by the density functional theory (DFT) method using the B3LYP function. The organic–inorganic hybrid crystal thin film can be easily prepared by spin-coating method from the ethanol solution of the (C{sub 5}H{sub 7}N{sub 2}){sub 2}CuCl{sub 4}H{sub 2}O perovskite and it showed characteristic absorptions of CuCl-based layered perovskite centered at 288 and 400 nm, as well as the photoluminescence peak at around 443 nm. The unaided-eye-detectable blue luminescence emission comes from the excitonic transition in the CuCl{sub 4} anions. - Highlights: • A new hybrid compound (C{sub 5}H{sub 7}N{sub 2}){sub 2}CuCl{sub 4}H{sub 2}O was synthesized. • Vibrational properties were studied by IR and Raman spectroscopy and examined theoretically using the DFT/B3LYP/LanL2DZ level of theory. • The UV–vis spectrum shows two absorption peaks at 288 and at 400 nm. • This compound show a strong blue emission at 443 nm.

  10. Organic derivatives of tin (II/IV): Investigation of their structure

    Energy Technology Data Exchange (ETDEWEB)

    Szirtes, L., E-mail: szirtes@iki.kfki.h [Institute of Isotopes of the Hungarian Academy of Sciences, Budapest H-1525, P.O. Box 77 (Hungary); Megyeri, J., E-mail: megyeri@iki.kfki.h [Institute of Isotopes of the Hungarian Academy of Sciences, Budapest H-1525, P.O. Box 77 (Hungary); Kuzmann, E. [Laboratory of Nuclear Chemistry, CRC of the Hungarian Academy of Science at Eoetvoes University, H-1518 Budapest, P.O. Box 32 (Hungary); Beck, A. [Institute of Isotopes of the Hungarian Academy of Sciences, Budapest H-1525, P.O. Box 77 (Hungary)

    2011-07-15

    The structures of tin(II)-oxalate, tin(IV)Na-EDTA and tin(IV)Na{sub 8}-inositol hexaphosphate were investigated using XRD analysis. Samples were identified using the Moessbauer study, thermal analysis and FTIR spectrometry. The Moessbauer study determined two different oxidation states of tin atoms, and consequently two different tin surroundings in the end products. The tin oxalate was found to be orthorhombic with space group Pnma, a=9.2066(3) A, b=9.7590(1) A, c=13.1848(5) A, V=1184.62 A{sup 3} and Z=8. SnNa-EDTA was found to be monoclinic with space group P2{sub 1}/c{sub 1}, a=10.7544(3) A, b=10.1455(3) A, c=16.5130(6) A, {beta}=98.59(2){sup o}, V=1781.50(4) A{sup 3} and Z=4. Sn(C{sub 6}H{sub 6}Na{sub 8}O{sub 24}P{sub 6}) was found to be amorphous.

  11. Damage analysis of TRIGA MARK II Bandung reactor tank material structure

    International Nuclear Information System (INIS)

    Soedardjo; Sumijanto

    2000-01-01

    Damage of Triga Mark II Bandung reactor tank material structure has been analyzed. The analysis carried out was based on ultrasonic inspection result in 1996 and the monthly reports of reactor operation by random data during 1988 up to 1995. Ultrasonic test data had shown that thinning processes on south and west region of reactor out side wall at upper part of water level had happened. Reactor operation data had shown the demineralized water should be added monthly to the reactor and bulk shielding water tank. Both reactor and bulk shielding tank are shielded by concrete of Portland type I cement consisting of CaO content about 58-68 %. The analysis result shows that the reaction between CaO and seepage water from bulk shielding wall had taken place and consequently the reactor out sidewall surroundings became alkaline. Based on Pourbaix diagram, the aluminum reactor tank made of aluminum alloy 6061 T6 would be corroded easily at pH equal an greater than 8.6. The passive layer AI 2 O 3 aluminum metal surface would be broken due to water reaction taken place continuously at high pH and produces hydrogen gas. The light hydrogen gas would expand the concrete cement and its expanding power would open the passive layer of aluminum metal upper tank. The water sea pages from adding water into reactor tank could indicate the upper water level tank corrosion is worse than the lower water level tank. (author)

  12. Synthesis and Crystal Structure of Dinuclear Cadmium(II) Complex with Dipodal Ligand

    International Nuclear Information System (INIS)

    Kang, Young Jin; Moon, Suk Hee; Byun, Jong Chul; Park, Ki Min

    2010-01-01

    the preparation and structural characterization of the discrete dinuclear cadmium(II) complex with the formula [Cd(μ 2 -Cl) 2 Cl 2 ]· 2 (H 2 O)·0.5(CH 3 OH)·0.5(CH 3 CN) obtained from the reaction of CdCl 2 ·2.5H 2 O and podal ligand with quinoline end-groups has been reported. In two cadmium ions are triply bridged by two chloride and one donor atoms of ligand L and adopt distorted pentagonal bipyramidal geometries with seven coordinations. It is notable that example of discrete dinuclear complex which one podal ligand accommodates simultaneously two metal ions is very rare. During the last four decades, the chemistry of macrocyclic and non-cyclic polyethers has attracted an increasing attention because of their selective complexation, cation transport and enzyme chemistry. In the field of coordination chemistry, generally, non-cyclic, crown-type polyether affords the low complexation ability because of its conformational freedom while macrocyclic polyethers such as 18-crown-6 show the excellent complexing ability

  13. A new photoactive Ru(II)tris(2,2'-bipyridine) templated Zn(II) benzene-1,4-dicarboxylate metal organic framework: structure and photophysical properties.

    Science.gov (United States)

    Whittington, Christi L; Wojtas, Lukasz; Gao, Wen-Yang; Ma, Shengqian; Larsen, Randy W

    2015-03-28

    It has now been demonstrated that Ru(ii)tris(2,2'-bipyridine) (RuBpy) can be utilized to template the formation of new metal organic framework (MOF) materials containing crystallographically resolved RuBpy clusters with unique photophysical properties. Two such materials, RWLC-1 and RWLC-2, have now been reported from our laboratory and are composed of RuBpy encapsulated in MOFs composed of Zn(ii) ions and 1,3,5-tris(4-carboxyphenyl)benzene ligands (C. L. Whittington, L. Wojtas and R. W. Larsen, Inorg. Chem., 2014, 53, 160-166). Here, a third RuBpy templated photoactive MOF is described (RWLC-3) that is derived from the reaction between Zn(ii) ions and 1,4-dicarboxybenzene in the presence of RuBpy. Single Crystal X-ray diffraction studies determined the position of RuBpy cations within the crystal lattice. The RWLC-3 structure is described as a 2-fold interpenetrated pillared honeycomb network (bnb) containing crystallographically resolved RuBpy clusters. The two bnb networks are weakly interconnected. The encapsulated RuBpy exhibits two emission decay lifetimes (τ-fast = 120 ns, τ-slow = 453 ns) and a bathochromic shift in the steady state emission spectrum relative to RuBpy in ethanol.

  14. Divergences between clinical and research methods for assessing personality disorders: implications for research and the evolution of axis II.

    Science.gov (United States)

    Westen, D

    1997-07-01

    The purpose of this study was to examine the extent to which instruments for assessing axis II diverge from clinical diagnostic processes. Subjects in the first study were 52 clinicians with experience in assessment and treatment of patients with personality disorders, who were surveyed about the methods they use in clinical practice to make diagnoses and other aspects of the diagnostic process. A second study replicated the major findings with a random national sample of 1,901 experienced psychiatrists and psychologists. Whereas current instruments rely primarily on direct questions derived from DSM-IV, clinicians of every theoretical persuasion found direct questions useful for assessing axis I disorders but only marginally so for axis II. They made axis II diagnoses, instead, by listening to patients describe interpersonal interactions and observing their behavior with the interviewer. In contrast to findings with current research instruments, most patients with personality disorders in clinical practice receive only one axis II diagnosis, and if they receive more than one, one is considered primary. Clinicians reported treating a substantial number of patients for enduring personality patterns that current axis II instruments do not assess, many of which meet neither axis I nor axis II criteria, notably problems with relatedness, work, self-esteem, and chronic subclinical depressive traits. Measurements of axis II were constructed by using a model derived from axis I instruments that diverges from clinical diagnostic procedures in a way that may be problematic for the assessment of personality disorders and the development of a more clinically and empirically sound taxonomy.

  15. Prescribed burning consumes key forest structural components: implications for landscape heterogeneity.

    Science.gov (United States)

    Holland, Greg J; Clarke, Michael F; Bennett, Andrew F

    2017-04-01

    Prescribed burning to achieve management objectives is a common practice in fire-prone regions worldwide. Structural components of habitat that are combustible and slow to develop are particularly susceptible to change associated with prescribed burning. We used an experimental, "whole-landscape" approach to investigate the effect of differing patterns of prescribed burning on key habitat components (logs, stumps, dead trees, litter cover, litter depth, and understorey vegetation). Twenty-two landscapes (each ~100 ha) were selected in a dry forest ecosystem in southeast Australia. Experimental burns were conducted in 16 landscapes (stratified by burn extent) while six served as untreated controls. We measured habitat components prior to and after burning. Landscape burn extent ranged from 22% to 89% across the 16 burn treatments. With the exception of dead standing trees (no change), all measures of habitat components declined as a consequence of burning. The degree of loss increased as the extent to which a landscape was burned also increased. Prescribed burning had complex effects on the spatial heterogeneity (beta diversity) of structural components within landscapes. Landscapes that were more heterogeneous pre-fire were homogenized by burning, while those that were more homogenous pre-fire tended to display greater differentiation post-burning. Thus, the notion that patch mosaic burning enhances heterogeneity at the landscape-scale depends on prior conditions. These findings have important management implications. Where prescribed burns must be undertaken, effects on important resources can be moderated via control of burn characteristics (e.g., burn extent). Longer-term impacts of prescribed burning will be strongly influenced by the return interval, given the slow rate at which some structural components accumulate (decades to centuries). Management of habitat structural components is important given the critical role they play in (1) provision of habitat

  16. Theoretical modeling of the electronic structure and exchange interactions in a Cu(II)Pc one-dimensional chain

    Science.gov (United States)

    Wu, Wei; Fisher, A. J.; Harrison, N. M.

    2011-07-01

    We calculate the electronic structure and exchange interactions in a copper(II)phthalocyanine [Cu(II)Pc] crystal as a one-dimensional molecular chain using hybrid exchange density functional theory (DFT). In addition, the intermolecular exchange interactions are also calculated in a molecular dimer using Green’s function perturbation theory (GFPT) to illustrate the underlying physics. We find that the exchange interactions depend strongly on the stacking angle, but weakly on the sliding angle (defined in the text). The hybrid DFT calculations also provide an insight into the electronic structure of the Cu(II)Pc molecular chain and demonstrate that on-site electron correlations have a significant effect on the nature of the ground state, the band gap, and magnetic excitations. The exchange interactions predicted by our DFT calculations and GFPT calculations agree qualitatively with the recent experimental results on newly found η-Cu(II)Pc and the previous results for the α and β phases. This work provides a reliable theoretical basis for the further application of Cu(II)Pc to molecular spintronics and organic-based quantum information processing.

  17. Structural characterization of copper(II) binding to α-synuclein: Insights into the bioinorganic chemistry of Parkinson's disease

    Science.gov (United States)

    Rasia, Rodolfo M.; Bertoncini, Carlos W.; Marsh, Derek; Hoyer, Wolfgang; Cherny, Dmitry; Zweckstetter, Markus; Griesinger, Christian; Jovin, Thomas M.; Fernández, Claudio O.

    2005-01-01

    The aggregation of α-synuclein (AS) is characteristic of Parkinson's disease and other neurodegenerative synucleinopathies. We demonstrate here that Cu(II) ions are effective in accelerating AS aggregation at physiologically relevant concentrations without altering the resultant fibrillar structures. By using numerous spectroscopic techniques (absorption, CD, EPR, and NMR), we have located the primary binding for Cu(II) to a specific site in the N terminus, involving His-50 as the anchoring residue and other nitrogen/oxygen donor atoms in a square planar or distorted tetragonal geometry. The carboxylate-rich C terminus, originally thought to drive copper binding, is able to coordinate a second Cu(II) equivalent, albeit with a 300-fold reduced affinity. The NMR analysis of AS–Cu(II) complexes reveals the existence of conformational restrictions in the native state of the protein. The metallobiology of Cu(II) in Parkinson's disease is discussed by a comparative analysis with other Cu(II)-binding proteins involved in neurodegenerative disorders. PMID:15767574

  18. Synthesis, spectroscopic and DNA binding ability of CoII, NiII, CuII and ZnII complexes of Schiff base ligand (E)-1-(((1H-benzo[d]imidazol-2-yl)methylimino)methyl)naphthalen-2-ol. X-ray crystal structure determination of cobalt (II) complex.

    Science.gov (United States)

    Yarkandi, Naeema H; El-Ghamry, Hoda A; Gaber, Mohamed

    2017-06-01

    A novel Schiff base ligand, (E)-1-(((1H-benzo[d]imidazol-2-yl)methylimino)methyl)naphthalen-2-ol (HL), has been designed and synthesized in addition to its metal chelates [Co(L) 2 ]·l2H 2 O, [Ni(L)Cl·(H 2 O) 2 ].5H 2 O, [Cu(L)Cl] and [Zn(L)(CH 3 COO)]. The structures of the isolated compounds have been confirmed and identified by means of different spectral and physicochemical techniques including CHN analysis, 1 H & 13 C NMR, mass spectral analysis, molar conductivity measurement, UV-Vis, infrared, magnetic moment in addition to TGA technique. The infrared spectral results ascertained that the ligand acts as monobasic tridentate binding to the metal centers via deprotonated hydroxyl oxygen, azomethine and imidazole nitrogen atoms. The UV-Vis, magnetic susceptibility and molar conductivity data implied octahedral geometry for Co(II) & Ni(II) complexes, tetrahedral for Zn(II) complex and square planar for Cu(II) complex. X-ray structural analysis of Co(II) complex 1 has been reported and discussed. Moreover, the type of interaction between the ligand & its complexes towards salmon sperm DNA (SS-DNA) has been examined by the measurement of absorption spectra and viscosity which confirmed that the ligand and its complexes interact with DNA via intercalation interaction as concluded from the values of binding constants (K b ). Copyright © 2017 Elsevier B.V. All rights reserved.

  19. Implication of changing loading conditions on structural health monitoring utilising guided waves

    Science.gov (United States)

    Mohabuth, Munawwar; Kotousov, Andrei; Ng, Ching-Tai; Rose, L. R. Francis

    2018-02-01

    Structural health monitoring systems based on guided waves typically utilise a network of embedded or permanently attached sensors, allowing for the continuous detection of damage remote from a sensor location. The presence of damage is often diagnosed by analysing the residual signals from the structure after subtracting damage-free reference data. However, variations in environmental and operational conditions such as temperature, humidity, applied or thermally-induced stresses affect the measured residuals. A previously developed acoustoelastic formulation is here extended and employed as the basis for a simplified analytical model to estimate the effect of applied or thermally-induced stresses on the propagation characteristics of the fundamental Lamb wave modes. It is noted that there are special combinations of frequency, biaxial stress ratio and direction of wave propagation for which there is no change in the phase velocity of the fundamental anti-symmetric mode. The implication of these results in devising effective strategies to mitigate the effect of stress induced variations in guided-wave damage diagnostics is briefly discussed.

  20. Structure of peat soils and implications for biogeochemical processes and hydrological flow

    Science.gov (United States)

    Rezanezhad, F.; McCarter, C. P. R.; Gharedaghloo, B.; Kleimeier, C.; Milojevic, T.; Liu, H.; Weber, T. K. D.; Price, J. S.; Quinton, W. L.; Lenartz, B.; Van Cappellen, P.

    2017-12-01

    Permafrost peatlands contain globally important amounts of soil organic carbon and play major roles in global water, nutrient and biogeochemical cycles. The structure of peatland soils (i.e., peat) are highly complex with unique physical and hydraulic properties; where significant, and only partially reversible, shrinkage occurs during dewatering (including water table fluctuations), compression and/or decomposition. These distinct physical and hydraulic properties controls water flow, which in turn affect reactive and non-reactive solute transport (such as, sorption or degradation) and biogeochemical functions. Additionally, peat further attenuates solute migration through molecular diffusion into the inactive pores of Sphagnum dominated peat. These slow, diffusion-limited solute exchanges between the pore regions may give rise to pore-scale chemical gradients and heterogeneous distributions of microbial habitats and activity in peat soils. Permafrost peat plateaus have the same essential subsurface characteristics as other widely organic soil-covered peatlands, where the hydraulic conductivity is related to the degree of decomposition and soil compression. Increasing levels of decomposition correspond with a reduction of effective pore diameter and consequently restrict water and solute flow (by several orders of magnitude in hydraulic conductivity between the ground surface and a depth of 50 cm). In this presentation, we present the current knowledge of key physical and hydraulic properties related to the structure of globally available peat soils and discuss their implications for water storage, flow and the migration of solutes.

  1. Remarks on Correlations and Implications of the Mandibular Structure and Diet in Some Seals (Mammalia, Phocidae

    Directory of Open Access Journals (Sweden)

    Koretsky I.A.

    2014-07-01

    Full Text Available Remarks on Correlations and Implications of the Mandibular Structure and Diet in Some Seals (Mammalia, Phocidae. Koretsky, I. A., Rahmat, S. J., Peters, N. — The diverse representatives of Recent seals within the three extant subfamilies (Cystophorinae, Phocinae, Monachinae of the family Phocidae exhibit dietary variations among species, feeding on invertebrates and a diversity of prey depending on the season and availability. To explain this variability, an introductory morphological examination of the mandibular structure of Recent seals from each subfamily was performed, focusing on: heights of the mandibular ramus and condyloid process; measurements of the masseteric fossa; and attachments of muscles of mastication. After measuring the condyloid angles (the inclination of the condyloid process in relation to the axis of the alveolar row among the examined species, a correlation between the size ofthe angle, function, and diet was recognized. Seals with a tall mandibular ramus and greater condyloid angle (Cystophorinae feed on larger-sized prey, while seals with a shorter ramus and lesser condyloid angle feed on small (Monachinae to medium-sized (Phocinae prey, regardless of the overall size of the seal. This study focused on the mandibular morphology of some living and fossil representatives of Phocidae, providing an association between functional and ecological interpretations of modern seals in general and extrapolating this knowledge for fossil dietary preference.

  2. Structuring Ethical Interpretations of the Sustainable Development Goals—Concepts, Implications and Progress

    Directory of Open Access Journals (Sweden)

    Martina Keitsch

    2018-03-01

    Full Text Available The Sustainable Development Goals (SDGs, like the sustainable development (SD concept itself, are open to multifaceted interpretations, and the same is true for their ethical implications. While SDG values are widely accepted as universal, the ethical structure of the SDGs is complex, with differing interpretations and ideas, e.g., on how to regard and value nature. This article is a conceptual attempt to clarify and structure ethical interpretations based on an environmental ethics framework consisting of two branches: anthropocentrism and biocentrism. The aim is to provide an overview of SDG positions and locate them in the wider field of environmental ethics, addressing the human–nature relationship as a recurring topic in the SDGs. Section 1 of this article presents environmental ethics and briefly discusses anthropocentrism and biocentrism. Section 2 outlines ethical similarities of SD and the SDGs and locates representative SDG interpretations within the environmental ethics framework. Section 3 summarizes findings and suggests a possibility of integrating biocentrism and anthropocentrism with regard to the further interpretation and discussion of SDG ethics. Insights from this article will aid researchers in adopting a better overview on ethical positions in the SDG debate.

  3. Synthesis, crystal structures, molecular docking and urease inhibition studies of Ni(II) and Cu(II) Schiff base complexes

    Science.gov (United States)

    Sangeeta, S.; Ahmad, K.; Noorussabah, N.; Bharti, S.; Mishra, M. K.; Sharma, S. R.; Choudhary, M.

    2018-03-01

    [Ni(L)2] 1 and [Cu(L)2] 2 [HL = 2-((E)-(2-methoxyphenylimino)methyl)-4,6-dichlorophenol] Schiff base complexes have been successfully synthesized and were characterized by FT-IR, UV-Vis, fluorescence spectroscopy and thermogravimetric analysis. The crystal structures of the two complexes were determined through X-ray crystallography. Its inhibitory activity against Helicobacter pylori urease was evaluated in vitro and showed strong inhibitory activity against H. pylori urease compared with acetohydroxamic acid (IC50 = 42.12 μmolL-1), which is a positive reference. A docking analysis using the AutoDock 4.0 program could explain the inhibitory activity of the complex against urease.

  4. Functional and structural analysis of photosystem II core complexes from spinach with high oxygen evolution capacity

    NARCIS (Netherlands)

    Haag, Elisabeth; Irrgang, Klaus-D.; Boekema, Egbert J.; Renger, Gernot

    1990-01-01

    Oxygen-evolving photo system II core complexes were prepared from spinach by solubilizing photosystem II membrane fragments with dodecyl-β-D-maltoside. The core complexes consist of the intrinsic 47-kDa, 43-kDa, D1 and D2 polypeptides, the two subunits of cytochrome b559 and the extrinsic 33-kDa

  5. Palladium(II)-Stabilized Pyridine-2-Diazotates: Synthesis, Structural Characterization, and Cytotoxicity Studies.

    Science.gov (United States)

    Tskhovrebov, Alexander G; Vasileva, Anna A; Goddard, Richard; Riedel, Tina; Dyson, Paul J; Mikhaylov, Vladimir N; Serebryanskaya, Tatiyana V; Sorokoumov, Viktor N; Haukka, Matti

    2018-02-05

    Well-defined diazotates are scarce. Here we report the synthesis of unprecedented homoleptic palladium(II) diazotate complexes. The palladium(II)-mediated nitrosylation of 2-aminopyridines with NaNO 2 results in the formation of metal-stabilized diazotates, which were found to be cytotoxic to human ovarian cancer cells.

  6. Synthesis of new electroactive polymers by ion-exchange replacement of Mg(II) by 2H+ or Zn(II) cations inside Mg(II) polyporphine film, with their subsequent electrochemical transformation to condensed-structure materials

    International Nuclear Information System (INIS)

    Konev, Dmitry V.; Devillers, Charles H.; Lizgina, Ksenia V.; Zyubina, Tatiana S.; Zyubin, Alexander S.; Maiorova- Valkova, Larisa A.; Vorotyntsev, Mikhail A.

    2014-01-01

    It has been demonstrated that the treatment of the magnesium polyporphine of type I, pMgP-I, by trifluoroacetic acid in acetonitrile may be used to replace initial central Mg(II) cations inside the monomeric macrocycle units by protons, to get a new electroactive polymer, “free-base polyporphine of type I”, pH 2 P-I. In its turn, these inserted protons may be replaced by Zn(II) cations via the film treatment with zinc acetate in organic solvent, to get another new electroactive polymer, “zinc polyporphine of type I”, pZnP-I. These changes of central ions inside monomer units manifest themselves by characteristic modifications of their electroactive properties as well as of UV–visible and IR spectra. Similar to the magnesium polyporphine of type I, pMgP-I, studied in our previous paper (Electrochim. Acta, 2010, 55, 6703) both new polymers are subject to an irreversible electrooxidative transformation into the corresponding polyporphines of type II, pH 2 P-II and pZnP-II. All these polyporphines of type II demonstrate a very broad range of their redox activity, without any potential interval of non-electroactivity. It means that they represent electroactive polymers with a zero-width band gap in the neutral state of the polymer and the Fermi level is located into a broad electronic band for a wide range of the positive and negative oxidation states. Expected molecular structures of all these polymers are discussed

  7. Modeling economic implications of alternative treatment strategies for acute bacterial skin and skin structure infections.

    Science.gov (United States)

    Revankar, Nikhil; Ward, Alexandra J; Pelligra, Christopher G; Kongnakorn, Thitima; Fan, Weihong; LaPensee, Kenneth T

    2014-10-01

    The economic implications from the US Medicare perspective of adopting alternative treatment strategies for acute bacterial skin and skin structure infections (ABSSSIs) are substantial. The objective of this study is to describe a modeling framework that explores the impact of decisions related to both the location of care and switching to different antibiotics at discharge. A discrete event simulation (DES) was developed to model the treatment pathway of each patient through various locations (emergency department [ED], inpatient, and outpatient) and the treatments prescribed (empiric antibiotic, switching to a different antibiotic at discharge, or a second antibiotic). Costs are reported in 2012 USD. The mean number of days on antibiotic in a cohort assigned to a full course of vancomycin was 11.2 days, with 64% of the treatment course being administered in the outpatient setting. Mean total costs per patient were $8671, with inpatient care accounting for 58% of the costs accrued. The majority of outpatient costs were associated with parenteral administration rather than drug acquisition or monitoring. Scenarios modifying the treatment pathway to increase the proportion of patients receiving the first dose in the ED, and then managing them in the outpatient setting or prescribing an oral antibiotic at discharge to avoid the cost associated with administering parenteral therapy, therefore have a major impact and lower the typical cost per patient by 11-20%. Since vancomycin is commonly used as empiric therapy in clinical practice, based on these analyses, a shift in treatment practice could result in substantial savings from the Medicare perspective. The choice of antibiotic and location of care influence the costs and resource use associated with the management of ABSSSIs. The DES framework presented here can provide insight into the potential economic implications of decisions that modify the treatment pathway.

  8. The glycosylated IgII extracellular domain of EMMPRIN is implicated in the induction of MMP-2.

    Science.gov (United States)

    Papadimitropoulou, Adriana; Mamalaki, Avgi

    2013-07-01

    EMMPRIN is a widely expressed transmembrane glycoprotein that plays important roles in many physiological and pathological processes, such as tumor invasion and metastasis. It stimulates the production of matrix metalloproteinase (MMPs) by tumor-associated fibroblasts. In the present study, our aim was to (a) to investigate if the IgII loop domain of the extracellular domain (ECD) of EMMPRIN contributes to the MMP production by fibroblasts and (b) to evaluate the significance of glycosylation in this process. For this purpose, we expressed the ECD, IgI, or IgII domains of EMMPRIN, in their glycosylated and non-glycosylated forms, in the heterologous expression systems of P. pastoris and E. coli, respectively. Dermal fibroblasts were treated with purified recombinant domains and proteins from cell extracts and supernatants were analyzed by Western blot and zymography assays. Fibroblasts treated with ECD-, IgI-, and IgII-glycosylated domains of EMMPRIN significantly stimulated the gelatinolytic activity of MMP-2, compared to untreated fibroblasts, whereas no significant effect was observed after treatment with the non-glycosylated ECD, IgI, and IgII domains. Western blot analysis from cell extracts and supernatants revealed that only the glycosylated forms were able to stimulate MMP-2 production and secretion, respectively. Quantitative PCR revealed that this effect was not attributed to transcriptional alterations. This study showed that N-glycosylation was a prerequisite for efficient MMP-2 production, with the IgII loop domain contributing significantly to this process. Perturbation of the function of IgII-EMMPRIN loop could have potential therapeutic value in the inhibition of MMP-2-dependent cancer cell invasion and metastasis.

  9. Coordination-organometallic hybrid materials based on the trinuclear M(II)-Ru(II) (M=Ni and Zn) complexes: Synthesis, structural characterization, luminescence and electrochemical properties

    Science.gov (United States)

    Pawal, S. B.; Lolage, S. R.; Chavan, S. S.

    2018-02-01

    A new series of trinuclear complexes of the type Ni[R-C6H4Ndbnd CH(O)C6H3Ctbnd CRu(dppe)2Cl]2 (1a-c) and Zn[Rsbnd C6H4Ndbnd CH(O)C6H3Ctbnd CRu(dppe)2Cl]2 (2a-c) have been prepared from the reaction of trans-[RuCl(dppe)2Ctbnd Csbnd C6H3(OH)(CHO)] (1) with aniline, 4-nitroaniline and 4-methoxyaniline (R1-3) in presence of nickel acetate and zinc acetate in CH2Cl2/MeOH (1:1) mixture. The structural properties of the complexes have been characterized by elemental analyses and spectroscopic techniques viz. FTIR, UV-Visible, 1H NMR and 31P NMR spectral studies. The crystal structure and morphology of the hybrid complexes was investigated with the help of X-ray powder diffraction (XRPD), Scanning electron microscopy (SEM) and Transmission electron microscopy (TEM). The thermal properties of 1a-c and 2a-c were studied by thermogravimetric (TG) analysis. The electrochemical behaviour of the complexes reveals that all complexes displayed a quasireversible redox behaviour corresponding to Ru(II)/Ru(III) and Ni(II)/Ni(III) couples for 1a-c and only Ru(II)/Ru(III) couple for 2a-c. All complexes are emissive in solution at room temperature revealing the influence of substituents and solvent polarity on emission properties of the complexes.

  10. Structure and dynamics of solvated Ba(II) in dilute aqueous solution - an ab initio QM/MM MD approach

    International Nuclear Information System (INIS)

    Hofer, Thomas S.; Rode, Bernd M.; Randolf, Bernhard R.

    2005-01-01

    Structural properties of the hydrated Ba(II) ion have been investigated by ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) simulations at double zeta HF quantum mechanical level. The first shell coordination number was found to be 9.3, and several other structural parameters such as angular distribution functions, radial distribution functions and tilt- and θ-angle distributions allowed the full characterization of the hydration structure of the Ba(II) ion in dilute aqueous solution. Velocity autocorrelation functions were used to calculate librational and vibrational motions, ion-ligand motions as well as reorientation times. Different dynamical parameters such as water reorientation, mean ligand residence time, the number of ligand exchange processes and rate constants were also analyzed and the ligand exchange rate constant for the first shell was determined as k = 5.3 x 10 10 s -1

  11. Structural elucidation of the polysaccharide moiety of a glycopeptide (GLPCW-II) from Ganoderma lucidum fruiting bodies.

    Science.gov (United States)

    Ye, LiBin; Zhang, JingSong; Ye, XiJun; Tang, QingJiu; Liu, YanFang; Gong, ChunYu; Du, XiuJui; Pan, YingJie

    2008-03-17

    A water-soluble glycopeptide (GLPCW-II) was isolated from the fruiting bodies of Ganoderma lucidum by DEAE-Sepharose Fast-Flow and Sephacryl S-300 High Resolution Chromatography. The glycopeptide had a molecular weight of 1.2x10(4)Da (determined by HPLC), and consisted of approximately 90% carbohydrate and approximately 8% protein as determined using the phenol-sulfuric acid method and the BCA protein assay reagent kit, respectively. The polysaccharide moiety was composed mainly of D-Glc, L-Fuc, and D-Gal in the ratio of 1.00:1.09:4.09. To facilitate structure-activity studies, the structure of the GLPCW-II polysaccharide moiety was elucidated using 1H and 13C NMR spectroscopy including COSY, TOCSY, HMBC, HSQC, and ROESY, combined with GC-MS of methylated derivatives, and shown to consist of repeating units with the following structure: [Formula: see text].

  12. Population structure and linkage disequilibrium in Lupinus albus L. germplasm and its implication for association mapping.

    Science.gov (United States)

    Iqbal, Muhammad Javed; Mamidi, Sujan; Ahsan, Rubina; Kianian, Shahryar F; Coyne, Clarice J; Hamama, Anwar A; Narina, Satya S; Bhardwaj, Harbans L

    2012-08-01

    White lupin (Lupinus albus L.) has been around since 300 B.C. and is recognized for its ability to grow on poor soils and application as green manure in addition to seed harvest. The seed has very high levels of protein (33-47 %) and oil (6-13 %). It also has many secondary metabolites that are potentially of nutraceutical value to animals and humans. Despite such a great potential, lupins role in modern agriculture began only in the twentieth century. Although a large collection of Lupinus germplasm accessions is available worldwide, rarely have they been genetically characterized. Additionally, scarce genomic resources in terms of recombinant populations and genome information have been generated for L. albus. With the advancement in association mapping methods, the natural populations have the potential to replace the recombinant populations in gene mapping and marker-trait associations. Therefore, we studied the genetic similarity, population structure and marker-trait association in a USDA germplasm collection for their current and future application in this crop improvement. A total of 122 PI (Plant Inventory) lines were screened with 18 AFLP primer pairs that generated 2,277 fragments. A subset of 892 polymorphic markers with MAF >0.05 (minor allele frequency) were used for association mapping. The cluster analysis failed to group accessions on the basis of their passport information, and a weak structure and low linkage disequilibrium (LD) were observed indicating the usefulness of the collection for association mapping. Moreover, we were also able to identify two markers (a p value of 1.53 × 10(-4) and 2.3 × 10(-4)) that explained 22.69 and 20.5 % of seed weight variation determined using R (LR) (2) . The implications of lack of geographic clustering, population structure, low LD and the ability of AFLP to map seed weight trait using association mapping and the usefulness of the PI collections in breeding programs are discussed.

  13. Micellar dipolar rearrangement is sensitive to hydrophobic chain length: Implication for structural switchover of piroxicam.

    Science.gov (United States)

    Sethy, Dasaratha; Chakraborty, Hirak

    2016-10-01

    The interfacial properties of the membrane are exceptionally vital in drug-membrane interaction. They not only select out a particular prototropic form of the drug molecule for incorporation, but are also potent enough to induce structural switchover of these drugs in several cases. In this work, we quantitatively monitored the change in dipolar rearrangement of the micellar interface (as a simplified membrane mimic) by measuring the dielectric constant and dipole potential with the micellization of SDS at pH 3.6. The dielectric constant and dipole potential were measured utilizing the fluorescence of polarity sensitive probe, pyrene and potential-sensitive probe, di-8-ANEPPS, respectively. Our study demonstrates that the change in dipolar rearrangement directly influences the switchover equilibrium between the anionic and neutral from of piroxicam. We have further extended our work to evaluate the effect of hydrophobic chain length of the surfactants on the dipolar rearrangement and its effect on the structural switchover of piroxicam. It is interesting that the extent of switchover of piroxicam is directly correlated with the dipolar rearrangement induced bythe varying hydrophobic chain length of the surfactants. To the best of our knowledge, our results constitute the first report to show the dependence of dipole potential on the hydrophobic chain length of the surfactant and demonstrate that the dipolar rearrangement directly tunes the extent of structural switchover of piroxicam, which was so far only intuitive. We consider that this new finding would have promising implication in drug distribution and drug efficacy. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

  14. Testing the equivalence of modern human cranial covariance structure: Implications for bioarchaeological applications.

    Science.gov (United States)

    von Cramon-Taubadel, Noreen; Schroeder, Lauren

    2016-10-01

    Estimation of the variance-covariance (V/CV) structure of fragmentary bioarchaeological populations requires the use of proxy extant V/CV parameters. However, it is currently unclear whether extant human populations exhibit equivalent V/CV structures. Random skewers (RS) and hierarchical analyses of common principal components (CPC) were applied to a modern human cranial dataset. Cranial V/CV similarity was assessed globally for samples of individual populations (jackknifed method) and for pairwise population sample contrasts. The results were examined in light of potential explanatory factors for covariance difference, such as geographic region, among-group distance, and sample size. RS analyses showed that population samples exhibited highly correlated multivariate responses to selection, and that differences in RS results were primarily a consequence of differences in sample size. The CPC method yielded mixed results, depending upon the statistical criterion used to evaluate the hierarchy. The hypothesis-testing (step-up) approach was deemed problematic due to sensitivity to low statistical power and elevated Type I errors. In contrast, the model-fitting (lowest AIC) approach suggested that V/CV matrices were proportional and/or shared a large number of CPCs. Pairwise population sample CPC results were correlated with cranial distance, suggesting that population history explains some of the variability in V/CV structure among groups. The results indicate that patterns of covariance in human craniometric samples are broadly similar but not identical. These findings have important implications for choosing extant covariance matrices to use as proxy V/CV parameters in evolutionary analyses of past populations. © 2016 Wiley Periodicals, Inc.

  15. Atlas of fine structures of dynamic spectra of solar type IV-dm and some type II radio bursts

    International Nuclear Information System (INIS)

    Slottje, C.

    1982-01-01

    The author presents an atlas of spectral fine structures of solar radio bursts of types IV and II around 1 m wavelength, as obtained with a multichannel spectrograph at Dwingeloo. The structures form largely a collection of observations of these events during late 1968 through 1974, thus covering almost entirely the declining branch of solar cycle 20. The spectrograph has an extra enhanced contrast output with properties quite different from those of the commonly used swept frequency spectrographs. The corresponding instrumental characteristics and effects are discussed. A classification of fine structures and an analysis of their statistical properties and of those of the pertinent radio events are also given. (Auth.)

  16. Exploring the water-binding pocket of the type II dehydroquinase enzyme in the structure-based design of inhibitors.

    Science.gov (United States)

    Blanco, Beatriz; Sedes, Antía; Peón, Antonio; Otero, José M; van Raaij, Mark J; Thompson, Paul; Hawkins, Alastair R; González-Bello, Concepción

    2014-04-24

    Structural and computational studies to explore the WAT1 binding pocket in the structure-based design of inhibitors against the type II dehydroquinase (DHQ2) enzyme are reported. The crystal structures of DHQ2 from M. tuberculosis in complex with four of the reported compounds are described. The electrostatic interaction observed between the guanidinium group of the essential arginine and the carboxylate group of one of the inhibitors in the reported crystal structures supports the recently suggested role of this arginine as the residue that triggers the release of the product from the active site. The results of the structural and molecular dynamics simulation studies revealed that the inhibitory potency is favored by promoting interactions with WAT1 and the residues located within this pocket and, more importantly, by avoiding situations where the ligands occupy the WAT1 binding pocket. The new insights can be used to advantage in the structure-based design of inhibitors.

  17. Photosystem II Photochemistry and Phycobiliprotein of the Red Algae Kappaphycus alvarezii and Their Implications for Light Adaptation

    Directory of Open Access Journals (Sweden)

    Xiangyu Guan

    2013-01-01

    Full Text Available Photosystem II photochemistry and phycobiliprotein (PBP genes of red algae Kappaphycus alvarezii, raw material of κ-carrageenan used in food and pharmaceutical industries, were analyzed in this study. Minimum saturating irradiance (Ik of this algal species was less than 115 μmol m−2 s−1. Its actual PSII efficiency (yield II increased when light intensity enhanced and decreased when light intensity reached 200 μmol m−2 s−1. Under dim light, yield II declined at first and then increased on the fourth day. Under high light, yield II retained a stable value. These results indicate that K. alvarezii is a low-light-adapted species but possesses regulative mechanisms in response to both excessive and deficient light. Based on the PBP gene sequences, K. alvarezii, together with other red algae, assembled faster and showed a closer relationship with LL-Prochlorococcus compared to HL-Prochlorococcus. Many amino acid loci in PBP sequences of K. alvarezii were conserved with those of LL-Prochlorococcus. However, loci conserved with HL-Prochlorococcus but divergent with LL-Prochlorococcus were also found. The diversities of PE and PC are proposed to have played some roles during the algal evolution and divergence of light adaption.

  18. Photosystem II photochemistry and phycobiliprotein of the red algae Kappaphycus alvarezii and their implications for light adaptation.

    Science.gov (United States)

    Guan, Xiangyu; Wang, Jinfeng; Zhu, Jianyi; Yao, Chunyan; Liu, Jianguo; Qin, Song; Jiang, Peng

    2013-01-01

    Photosystem II photochemistry and phycobiliprotein (PBP) genes of red algae Kappaphycus alvarezii, raw material of κ -carrageenan used in food and pharmaceutical industries, were analyzed in this study. Minimum saturating irradiance (I k) of this algal species was less than 115 μmol m(-2) s(-1). Its actual PSII efficiency (yield II) increased when light intensity enhanced and decreased when light intensity reached 200 μmol m(-2) s(-1). Under dim light, yield II declined at first and then increased on the fourth day. Under high light, yield II retained a stable value. These results indicate that K. alvarezii is a low-light-adapted species but possesses regulative mechanisms in response to both excessive and deficient light. Based on the PBP gene sequences, K. alvarezii, together with other red algae, assembled faster and showed a closer relationship with LL-Prochlorococcus compared to HL-Prochlorococcus. Many amino acid loci in PBP sequences of K. alvarezii were conserved with those of LL-Prochlorococcus. However, loci conserved with HL-Prochlorococcus but divergent with LL-Prochlorococcus were also found. The diversities of PE and PC are proposed to have played some roles during the algal evolution and divergence of light adaption.

  19. Mutations in the VLGR1 gene implicate G-protein signaling in the pathogenesis of Usher syndrome type II.

    NARCIS (Netherlands)

    Weston, M.D.; Luijendijk, M.W.J.; Humphrey, K.D.; Moller, C.G.; Kimberling, W.J.

    2004-01-01

    Usher syndrome type II (USH2) is a genetically heterogeneous autosomal recessive disorder with at least three genetic subtypes (USH2A, USH2B, and USH2C) and is classified phenotypically as congenital hearing loss and progressive retinitis pigmentosa. The VLGR1 (MASS1) gene in the 5q14.3-q21.1 USH2C

  20. Synthesis, structure, DNA binding and anticancer activity of mixed ligand ruthenium(II) complex

    Science.gov (United States)

    Gilewska, Agnieszka; Masternak, Joanna; Kazimierczuk, Katarzyna; Trynda, Justyna; Wietrzyk, Joanna; Barszcz, Barbara

    2018-03-01

    In order to obtain a potential chemotherapeutic which is not affected on the normal BALB/3T3 cell line, a new arene ruthenium(II) complex {[RuCl(L1)(η6-p-cymene)]PF6}2 · H2O has been synthesized by a direct reaction of precursor, [{(η6-p-cymene)Ru(μ-Cl)}2Cl2], with N,N-chelating ligand (L1 - 2,2‧-bis(4,5-dimethylimidazole). The compound has been fully characterized by elemental analysis, X-ray diffraction, IR, UV-Vis and 1H, 13C NMR spectroscopies. X-ray analysis have confirmed that the compound crystallized in the monoclinic group Cc as an inversion twin. The asymmetric unit contains two symmetrically independent cationic complexes [RuCl(L1)(η6-p-cymene)]+ whose charge is balanced by two PF6- counterions. The shape of each cationic coordination polyhedral can be described as a distorted dodecahedron and shows a typical piano-stool geometry. In addition, an analysis of the crystal structure and the Hirshfeld surface analysis were used to detect and visualize important hydrogen bonds and intermolecular interaction. Moreover, the antiproliferative behavior of the obtained complex was assayed against three human cells: MV-4-11, LoVo, MCF-7 and BALB/3T3 - normal mice fibroblast cells. To predict a binding mode, a potential interaction of ruthenium complex with calf thymus DNA (CT-DNA) has been explored using UV absorption and circular dichroism (CD).

  1. Genetic structure of a unique admixed population: implications for medical research.

    Science.gov (United States)

    Patterson, Nick; Petersen, Desiree C; van der Ross, Richard E; Sudoyo, Herawati; Glashoff, Richard H; Marzuki, Sangkot; Reich, David; Hayes, Vanessa M

    2010-02-01

    STATEMENT: In naming population groups, we think a chief aim is to use terms that the group members use themselves, or find familiar and comfortable. The terms used in this manuscript to describe populations are as historically correct as possible and are chosen so as not to offend any population group. Two of the authors (DCP and REvdR) belong to the Coloured population, with one of the authors (REvdR) having contributed extensively to current literature on the history of the Coloured people of South Africa and served as Vice-President of the South African Institute of Race Relations. According to the 2001 South African census (http://www.statssa.gov.za/census01/HTML/CInBrief/CIB2001.pdf), "Statistics South Africa continues to classify people by population group, in order to monitor progress in moving away from the apartheid-based discrimination of the past. However, membership of a population group is now based on self-perception and self-classification, not on a legal definition. Five options were provided on the questionnaire, Black African, Coloured, Indian or Asian, White and Other. Responses in the category 'Other' were very few and were therefore imputed". We have elected to use the term Bushmen rather than San to refer to the hunter-gatherer people of Southern Africa. Although they have no collective name for themselves, this decision was based on the term Bushmen (or Bossiesman) being the more familiar to the communities themselves, while the term San is the more accepted academic classification. Understanding human genetic structure has fundamental implications for understanding the evolution and impact of human diseases. In this study, we describe the complex genetic substructure of a unique and recently admixed population arising approximately 350 years ago as a direct result of European settlement in South Africa. Analysis was performed using over 900 000 genome-wide single nucleotide polymorphisms in 20 unrelated ancestry-informative marker selected

  2. MHC class II expression through a hitherto unknown pathway supports T helper cell-dependent immune responses: implications for MHC class II deficiency.

    Science.gov (United States)

    Buch, Thorsten; Polic, Bojan; Clausen, Björn E; Weiss, Susanne; Akilli-Ozturk, Ozlem; Chang, Cheong-Hee; Flavell, Richard; Schulz, Ansgar; Jonjic, Stipan; Waisman, Ari; Förster, Irmgard

    2006-02-15

    MHC class II (MHCII) deficiency or bare lymphocyte syndrome (BLS) is a severe immunodeficiency characterized by deficient T helper (Th)-cell-dependent immunity. The disease is caused by defects of the MHCII promoter complex resulting in low or absent MHCII expression. We demonstrate in a murine model of MHCII deficiency (RFX5- or CIITA-deficient mice) that residual MHCII expression by professional antigen-presenting cells (APCs) is sufficient to support activation of adoptively transferred Th cells. Furthermore, upon transplantation of WT thymic epithelium, we observed development of endogenous Th cells with restoration of Th-cell-dependent antibody responses and immunity to cytomegalovirus infection, thus opening the possibility of an alternative treatment regimen for BLS. Residual MHCII expression was further induced by the presence of Th cells and also other stimuli. Analysis of CIITA/RFX5 double-deficient animals revealed that this inducible MHCII expression is genetically independent of the known promoter complex and thus constitutes an alternative MHCII expression pathway. In these experiments, we also detected a novel repressive function of the RFX complex in the absence of CIITA.

  3. THE OPTICAL STRUCTURE OF THE STARBURST GALAXY M82. II. NEBULAR PROPERTIES OF THE DISK AND INNER WIND

    International Nuclear Information System (INIS)

    Westmoquette, M. S.; Smith, L. J.; Konstantopoulos, I. S.; Gallagher, J. S.; Trancho, G.; Bastian, N.

    2009-01-01

    emission, and explains the large observed broad/narrow-line flux ratios. We have examined in more detail the discrete outflow channel identified within the inner wind in Paper I. The channel appears as a coherent, expanding cylindrical structure of length >120 pc and width 35-50 pc. The walls maintain an approximately constant (but subsonic) expansion velocity of ∼60 km s -1 , and are defined by peaks and troughs in the densities of the different line components. We hypothesize that as the hot wind fluid flows down the channel cavity, it interacts with the cooler, denser walls of the channel and with entrained material within the flow to produce broad-line emission, while the walls themselves emit primarily the narrow lines. We use the channel to examine further the relationship between the narrow and broad component emitting gas within the inner wind. Within the starburst energy injection zone, we find that turbulent motions (as traced by the broad component) appear to play an increasing role with height. Finally, we have argued that a point-like knot identified in GMOS position 4, exhibiting blueshifted (by ∼140 km s -1 ), broad (∼ -1 ) Hα emission and enhanced [S II]/Hα and [N II]/Hα ratios, is most likely an ejected luminous blue variable-type object.

  4. Rare azido-bridged manganese(II) systems: syntheses, crystal structures, and magnetic properties.

    Science.gov (United States)

    Ghosh, A K; Ghoshal, D; Zangrando, E; Ribas, J; Ray Chaudhuri, N

    2005-03-21

    Two new polymeric azido-bridged manganese complexes of formulas [Mn(N3)2 (bpee)]n (1) and {[Mn(N3)(dpyo)Cl(H2O)2](H2O)}n (2) [bpee, trans-1,2-bis(4-pyridyl)ethylene; dpyo, 4,4'-dipyridyl N,N'-dioxide] have been synthesized and characterized by single-crystal X-ray diffraction analysis and low-temperature magnetic study. Both the complexes 1 and 2 crystallize in the triclinic system, space group P1, with a = 8.877(3) A, b = 11.036(3) A, c = 11.584(4) A, alpha = 72.62(2) degrees, beta = 71.06(2) degrees, gamma = 87.98(3) degrees, and Z = 1 and a = 7.060(3) A, b = 10.345(3) A, c = 11.697(4) A, alpha = 106.86(2) degrees, beta = 113.33(2) degrees, gamma = 96.39(3) degrees, and Z = 2, respectively. Complex 1 exhibits a 2D structure of [-Mn(N3)2-]n chains, connected by bpee ligands, whose pyridine rings undergo pi-pi and C-H...pi interactions. This facilitates the rare arrangement of doubly bridged azide ligands with one end-on and two end-to-end (EO-EE-EE) sequence. Complex 2 is a neutral 1D polymer built up by [Mn(N3)(dpyo)Cl(H2O)2] units and lattice water molecules. The metals are connected by single EE azide ligands, which are arranged in a cis position to the Mn(II) center. The 1D zipped chains are linked by H-bonds involving lattice water molecules and show pi-pi stacking of dpyo pyridine rings to form a supramolecular 2D layered structure. The magnetic studies were performed in 2-300 K temperature range, and the data were fitted by considering an alternating chain of exchange interactions with S = 5/2 (considered as classical spin) with the spin Hamiltonians H = -Ji sigma(S(3i)S(3i+1) + S(3i+1)S(3i+2)) - J2 sigmaS(3i-1)S(3i) and H = -Ji sigmaS(2i)S(2i+1) - J2 sigmaS(2i+1)S(2i+2) for complexes 1 and 2, respectively. Complex 2 exhibits small antiferromagnetic coupling between the metal centers, whereas 1 exhibits a new case of topological ferromagnetism, which is very unusual.

  5. Cholesterol Corrects Altered Conformation of MHC-II Protein in Leishmania donovani Infected Macrophages: Implication in Therapy

    Science.gov (United States)

    Chakrabarti, Saikat; Roy, Syamal

    2016-01-01

    Background Previously we reported that Kala-azar patients show progressive decrease in serum cholesterol as a function of splenic parasite burden. Splenic macrophages (MΦ) of Leishmania donovani (LD) infected mice show decrease in membrane cholesterol, while LD infected macrophages (I-MΦ) show defective T cell stimulating ability that could be corrected by liposomal delivery of cholesterol. T helper cells recognize peptide antigen in the context of class II MHC molecule. It is known that the conformation of a large number of membrane proteins is dependent on membrane cholesterol. In this investigation we tried to understand the influence of decreased membrane cholesterol in I-MΦ on the conformation of MHC-II protein and peptide-MHC-II stability, and its bearing on the antigen specific T-cell activation. Methodology/Principal Findings MΦ of CBA/j mice were infected with Leishmania donovani (I-MΦ). Two different anti-Aκ mAbs were used to monitor the status of MHC-II protein under parasitized condition. One of them (11.5–2) was conformation specific, whereas the other one (10.2.16) was not. Under parasitized condition, the binding of 11.5–2 decreased significantly with respect to the normal counterpart, whereas that of 10.2.16 remained unaltered. The binding of 11.5–2 was restored to normal upon liposomal delivery of cholesterol in I-MΦ. By molecular dynamics (MD) simulation studies we found that there was considerable conformational fluctuation in the transmembrane domain of the MHC-II protein in the presence of membrane cholesterol than in its absence, which possibly influenced the distal peptide binding groove. This was evident from the faster dissociation of the cognate peptide from peptide-MHC complex under parasitized condition, which could be corrected by liposomal delivery of cholesterol in I-MΦ. Conclusion The decrease in membrane cholesterol in I-MΦ may lead to altered conformation of MHC II, and this may contribute to a faster dissociation of

  6. Space Qualified Non-Destructive Evaluation and Structural Health Monitoring Technology, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — Encouraged by Phase I accomplishments, the proposed Phase II program will significantly mature and align the development of a Space Qualified Non-Destructive...

  7. Hyperfine interactions and structures of ferrous hydroxide and green rust II in sulfated aqueous media

    International Nuclear Information System (INIS)

    Olowe, A.A.; Genin, J.M.R.; Bauer, P.

    1988-01-01

    A sulfated ferrous hydroxide is obtained by mixing NaOH with melanterite depending on the R = [SO 4 -- ]/[OH - ] ratio and leading by oxidation to the green rust II transient compound. Hyperfine parameters are presented. (orig.)

  8. Implications of Zostera noltii recolonization on Hydrobia ulvae population structure success.

    Science.gov (United States)

    Grilo, T F; Cardoso, P G; Pardal, M A

    2012-02-01

    Over 1990-1998, the Mondego estuary, Portugal, experienced profound modifications due to eutrophication, culminating in the disappearance and replacement of Zostera noltii by opportunistic macroalgae in the inner most disturbed areas. A decade after restoration measures implementation, Z. noltii started to gradually recolonize the inner parts, following 20 years of absence. This work explores the factors underlying successful Z. noltii recolonization and its subsequent implications on a mud snail Hydrobia ulvae population. During the macroalgal bloom, highest values in H. ulvae abundance, biomass and production were recorded, strongly declining afterwards. Three recovery attempts characterized the post-restoration phase, with considerably increases in H. ulvae abundance, biomass and production since Z. noltii reappearance. The seagrass provided long-term protection and abundant food resources for reproductive adults, contrarily to the ephemeral macroalgae. Through time, large size individuals increased, becoming the population more stable, structured and similar to the one inhabiting the "original"Z. noltii meadows. Copyright © 2011 Elsevier Ltd. All rights reserved.

  9. Functional implications from the Cid1 poly(U) polymerase crystal structure.

    Science.gov (United States)

    Munoz-Tello, Paola; Gabus, Caroline; Thore, Stéphane

    2012-06-06

    In eukaryotes, mRNA degradation begins with poly(A) tail removal, followed by decapping, and the mRNA body is degraded by exonucleases. In recent years, the major influence of 3'-end uridylation as a regulatory step within several RNA degradation pathways has generated significant attention toward the responsible enzymes, which are called poly(U) polymerases (PUPs). We determined the atomic structure of the Cid1 protein, the founding member of the PUP family, in its UTP-bound form, allowing unambiguous positioning of the UTP molecule. Our data also suggest that the RNA substrate accommodation and product translocation by the Cid1 protein rely on local and global movements of the enzyme. Supplemented by point mutations, the atomic model is used to propose a catalytic cycle. Our study underlines the Cid1 RNA binding properties, a feature with critical implications for miRNAs, histone mRNAs, and, more generally, cellular RNA degradation. Copyright © 2012 Elsevier Ltd. All rights reserved.

  10. Methodological effects in Fourier transform infrared (FTIR) spectroscopy: Implications for structural analyses of biomacromolecular samples

    Science.gov (United States)

    Kamnev, Alexander A.; Tugarova, Anna V.; Dyatlova, Yulia A.; Tarantilis, Petros A.; Grigoryeva, Olga P.; Fainleib, Alexander M.; De Luca, Stefania

    2018-03-01

    A set of experimental data obtained by Fourier transform infrared (FTIR) spectroscopy (involving the use of samples ground and pressed with KBr, i.e. in a polar halide matrix) and by matrix-free transmission FTIR or diffuse reflectance infrared Fourier transform (DRIFT) spectroscopic methodologies (involving measurements of thin films or pure powdered samples, respectively) were compared for several different biomacromolecular substances. The samples under study included poly-3-hydroxybutyrate (PHB) isolated from cell biomass of the rhizobacterium Azospirillum brasilense; dry PHB-containing A. brasilense biomass; pectin (natural carboxylated heteropolysaccharide of plant origin; obtained from apple peel) as well as its chemically modified derivatives obtained by partial esterification of its galacturonide-chain hydroxyl moieties with palmitic, oleic and linoleic acids. Significant shifts of some FTIR vibrational bands related to polar functional groups of all the biomacromolecules under study, induced by the halide matrix used for preparing the samples for spectroscopic measurements, were shown and discussed. A polar halide matrix used for preparing samples for FTIR measurements was shown to be likely to affect band positions not only per se, by affecting band energies or via ion exchange (e.g., with carboxylate moieties), but also by inducing crystallisation of metastable amorphous biopolymers (e.g., PHB of microbial origin). The results obtained have important implications for correct structural analyses of polar, H-bonded and/or amphiphilic biomacromolecular systems using different methodologies of FTIR spectroscopy.

  11. Structural Basis for Escape of Human Astrovirus from Antibody Neutralization: Broad Implications for Rational Vaccine Design

    Energy Technology Data Exchange (ETDEWEB)

    Bogdanoff, Walter A.; Perez, Edmundo I.; López, Tomás; Arias, Carlos F.; DuBois, Rebecca M. (UNAM-Mexico); (UCSC)

    2017-10-25

    ABSTRACT

    Human astroviruses are recognized as a leading cause of viral diarrhea worldwide in children, immunocompromised patients, and the elderly. There are currently no vaccines available to prevent astrovirus infection; however, antibodies developed by healthy individuals during previous infection correlate with protection from reinfection, suggesting that an effective vaccine could be developed. In this study, we investigated the molecular mechanism by which several strains of human astrovirus serotype 2 (HAstV-2) are resistant to the potent HAstV-2-neutralizing monoclonal antibody PL-2 (MAb PL-2). Sequencing of the HAstV-2 capsid genes reveals mutations in the PL-2 epitope within the capsid's spike domain. To understand the molecular basis for resistance from MAb PL-2 neutralization, we determined the 1.35-Å-resolution crystal structure of the capsid spike from one of these HAstV-2 strains. Our structure reveals a dramatic conformational change in a loop within the PL-2 epitope due to a serine-to-proline mutation, locking the loop in a conformation that sterically blocks binding and neutralization by MAb PL-2. We show that mutation to serine permits loop flexibility and recovers MAb PL-2 binding. Importantly, we find that HAstV-2 capsid spike containing a serine in this loop is immunogenic and elicits antibodies that neutralize all HAstV-2 strains. Taken together, our results have broad implications for rational selection of vaccine strains that do not contain prolines in antigenic loops, so as to elicit antibodies against diverse loop conformations.

    IMPORTANCEHuman astroviruses (HAstVs) infect nearly every person in the world during childhood and cause diarrhea, vomiting, and fever. In this study, we investigated how several strains of HAstV are resistant to a virus-neutralizing monoclonal antibody. We determined the crystal structure of the capsid protein spike domain from one of these HAstV strains and found that

  12. Deep physical structure and geotectonic implications of the eastern margin of the Qinghai–Tibet Plateau

    Directory of Open Access Journals (Sweden)

    Jun Li

    2016-10-01

    Full Text Available The eastern margin of the Qinghai–Tibet Plateau (QTP is the focus of studies on eastward lateral extrusion of the latter’s crustal material. This study aims to explore the structural response of the QTP’s eastern crust–mantle to the extrusion, and the basis for the latter’s geological structure. Data on long-period magnetotelluric sounding of cross-tectonic units and Bouguer gravity were used to determine the physical structure of the crust–mantle at the plateau’s eastern margin. The findings are as follows: (i the apparent density structure indicates extensive presence of a low-density material in the middle–lower crusts of the Songpan and Sichuan–Yunnan blocks at the QTP’s eastern margin. On the other hand, the Yangtze cratonic block (Sichuan Basin contains a material with a significantly higher density. To the west of the Longmenshan–Panxi tectonic zones, and along the lower crust at 40–50 km depth, is an obvious low-density zone aligned in a northeast–southwest orientation; (ii the electrical structural model spanning Songpan block–Longmenshan tectonic zone–Yangtze block reveals three distinct electrical structural units along the cross-section bounded by the Longmenshan tectonic zone. The first is the Songpan block, which has high and low resistivity at the shallow layer and middle–lower crusts, respectively. Next is the Yangtze craton, which has low and relatively higher resistivity at the shallow layer and middle–lower crusts, respectively. Third is the Longmenshan transitional tectonic zone, whose shallow layer and deep structure are characterized by an electrical structure with a thrust nappe towards the east, and a high-conductivity material extending to the lithospheric mantle, respectively; (iii the apparent density and electrical structures indicate that the Panxi tectonic zone has a weakened structure in the lower crust; and (iv physical properties of the QTP’s deep structure indicate that its

  13. Structure of ELMs in MAST and the implications for energy deposition

    International Nuclear Information System (INIS)

    Kirk, A; Wilson, H R; Akers, R; Conway, N J; Counsell, G F; Cowley, S C; Dowling, J; Dudson, B; Field, A; Lott, F; Lloyd, B; Martin, R; Meyer, H; Price, M; Taylor, D; Walsh, M

    2005-01-01

    This paper presents a description of the spatial and temporal structure of edge-localized modes (ELMs) observed in the MAST tokamak. Filamentary enhancements of visible light are observed on photographic images of the plasma obtained during ELMs. Comparisons with simulations show that these filaments are consistent with following field lines at the outboard edge of the plasma. The toroidal mode number of these filaments has been extracted from a study of the discrete peaks observed in the ion saturation current recorded by a mid-plane reciprocating probe. A study of the time delay of these peaks with respect to the onset of the ELM has been used to calculate an effective radial velocity for the expansion of the filaments. A comparison of this derived radial velocity as a function of distance from the last closed flux surface with simulations indicates that the filament is accelerating away from the plasma. Evidence for the temporal evolution of the ELM comes from studies of outboard mid-plane Thomson scattering density profiles. In addition, a study of the toroidal velocity as a function of radius shows that during an ELM the strong velocity shear near the edge of the plasma, normally present in H-modes, is strongly reduced. The picture that emerges is that the ELM can be viewed as being composed of filamentary structures that are generated on a 100 μs timescale, accelerate away from the plasma edge, are extended along a field line and have a typical toroidal mode number ∼10. The implications of these filaments for the energy deposition on plasma facing components are discussed

  14. Phylogeography and genetic structure of a Tertiary relict tree species, Tapiscia sinensis (Tapisciaceae): implications for conservation.

    Science.gov (United States)

    Zhang, Jinju; Li, Zuozhou; Fritsch, Peter W; Tian, Hua; Yang, Aihong; Yao, Xiaohong

    2015-10-01

    The phylogeography of plant species in sub-tropical China remains largely unclear. This study used Tapiscia sinensis, an endemic and endangered tree species widely but disjunctly distributed in sub-tropical China, as a model to reveal the patterns of genetic diversity and phylogeographical history of Tertiary relict plant species in this region. The implications of the results are discussed in relation to its conservation management. Samples were taken from 24 populations covering the natural geographical distribution of T. sinensis. Genetic structure was investigated by analysis of molecular variance (AMOVA) and spatial analysis of molecular variance (SAMOVA). Phylogenetic relationships among haplotypes were constructed with maximum parsimony and haplotype network methods. Historical population expansion events were tested with pairwise mismatch distribution analysis and neutrality tests. Species potential range was deduced by ecological niche modelling (ENM). A low level of genetic diversity was detected at the population level. A high level of genetic differentiation and a significant phylogeographical structure were revealed. The mean divergence time of the haplotypes was approx. 1·33 million years ago. Recent range expansion in this species is suggested by a star-like haplotype network and by the results from the mismatch distribution analysis and neutrality tests. Climatic oscillations during the Pleistocene have had pronounced effects on the extant distribution of Tapiscia relative to the Last Glacial Maximum (LGM). Spatial patterns of molecular variation and ENM suggest that T. sinensis may have retreated in south-western and central China and colonized eastern China prior to the LGM. Multiple montane refugia for T. sinense existing during the LGM are inferred in central and western China. The populations adjacent to or within these refugia of T. sinense should be given high priority in the development of conservation policies and management strategies for

  15. Synthesis, crystal structures, spectral, thermal and antimicrobial properties of new Zn(II) 5-iodo- and 5-bromosalicylates

    Science.gov (United States)

    Košická, Petra; Győryová, Katarína; Smolko, Lukáš; Gyepes, Róbert; Hudecová, Daniela

    2018-03-01

    Two new analogous zinc(II) complexes containing 5-iodo- and 5-bromosalicylate ligands, respectively, were prepared in single-crystal form and characterized by IR spectroscopy, thermal analysis and elemental analysis. The solid-state structures of prepared complexes were determined by single crystal X-ray crystallography. Both complexes are isostructural and their crystal structures composed of neutral molecules [Zn(5-Xsal)2(H2O)2] (where X = Br, I, sal = salicylato). Central Zn(II) atom is in both complexes coordinated by six oxygen atoms, four of which are from two chelate bonded 5-halosalicylates and remaining two from coordinated water molecules. The found chelate binding mode is in line with the Δ values calculated from IR spectral data. Antimicrobial activity of prepared complexes was studied against selected bacteria, yeast and filamentous fungi. Obtained results indicate that 5-iodosalicylate complex is more antimicrobially active than its 5-bromo substituted analogue.

  16. Structural basis of carbohydrate recognition by lectin II from Ulex europaeus, a protein with a promiscuous carbohydrate-binding site.

    Science.gov (United States)

    Loris, R; De Greve, H; Dao-Thi, M H; Messens, J; Imberty, A; Wyns, L

    2000-08-25

    Protein-carbohydrate interactions are the language of choice for inter- cellular communication. The legume lectins form a large family of homologous proteins that exhibit a wide variety of carbohydrate specificities. The legume lectin family is therefore highly suitable as a model system to study the structural principles of protein-carbohydrate recognition. Until now, structural data are only available for two specificity families: Man/Glc and Gal/GalNAc. No structural data are available for any of the fucose or chitobiose specific lectins. The crystal structure of Ulex europaeus (UEA-II) is the first of a legume lectin belonging to the chitobiose specificity group. The complexes with N-acetylglucosamine, galactose and fucosylgalactose show a promiscuous primary binding site capable of accommodating both N-acetylglucos amine or galactose in the primary binding site. The hydrogen bonding network in these complexes can be considered suboptimal, in agreement with the low affinities of these sugars. In the complexes with chitobiose, lactose and fucosyllactose this suboptimal hydrogen bonding network is compensated by extensive hydrophobic interactions in a Glc/GlcNAc binding subsite. UEA-II thus forms the first example of a legume lectin with a promiscuous binding site and illustrates the importance of hydrophobic interactions in protein-carbohydrate complexes. Together with other known legume lectin crystal structures, it shows how different specificities can be grafted upon a conserved structural framework. Copyright 2000 Academic Press.

  17. Synthesis, crystal structure, fluorescence and electrochemical studies of a new tridentate Schiff base ligand and its nickel(II) and palladium(II) complexes

    Science.gov (United States)

    Shafaatian, Bita; Soleymanpour, Ahmad; Kholghi Oskouei, Nasim; Notash, Behrouz; Rezvani, Seyyed Ahmad

    2014-07-01

    A new unsymmetrical tridentate Schiff base ligand was derived from the 1:1 M condensation of ortho-vanillin with 2-mercaptoethylamine. Nickel and palladium complexes were obtained by the reaction of the tridentate Schiff base ligand with nickel(II) acetate tetrahydrate and palladium(II) acetate in 2:1 M ratio. In nickel and palladium complexes the ligand was coordinated to metals via the imine N and enolic O atoms. The S groups of Schiff bases were not coordinated to the metals and S-S coupling was occured. The complexes have been found to possess 1:2 Metal:Ligand stoichiometry and the molar conductance data revealed that the metal complexes were non-electrolytes. The complexes exhibited octahedral coordination geometry. The emission spectra of the ligand and its complexes were studied in methanol. Electrochemical properties of the ligand and its metal complexes were investigated in the CH3CN solvent at the 100 mV s-1 scan rate. The ligand and metal complexes showed both reversible and quasi-reversible processes at this scan rate. The Schiff base and its complexes have been characterized by IR, 1H NMR, UV/Vis, elemental analyses and conductometry. The crystal structure of nickel complex has been determined by single crystal X-ray diffraction.

  18. New fluorescent azo-Schiff base Cu(II) and Zn(II) metal chelates; spectral, structural, electrochemical, photoluminescence and computational studies

    Science.gov (United States)

    Purtas, Fatih; Sayin, Koray; Ceyhan, Gokhan; Kose, Muhammet; Kurtoglu, Mukerrem

    2017-06-01

    A new Schiff base containing azo chromophore group obtained by condensation of 2-hydroxy-4-[(E)-phenyldiazenyl]benzaldehyde with 3,4-dimethylaniline (HL) are used for the syntheses of new copper(II) and zinc(II) chelates, [Cu(L)2], and [Zn(L)2], and characterized by physico-chemical and spectroscopic methods such as 1H and 13C NMR, IR, UV.-Vis. and elemental analyses. The solid state structure of the ligand was characterized by single crystal X-ray diffraction study. X-ray diffraction data was then used to calculate the harmonic oscillator model of aromaticity (HOMA) indexes for the rings so as to investigate of enol-imine and keto-amine tautomeric forms in the solid state. The phenol ring C10-C15 shows a considerable deviation from the aromaticity with HOMA value of 0.837 suggesting the shift towards the keto-amine tautomeric form in the solid state. The analytical data show that the metal to ligand ratio in the chelates was found to be 1:2. Theoretical calculations of the possible isomers of the ligand and two metal complexes are performed by using B3LYP method. Electrochemical and photoluminescence properties of the synthesized azo-Schiff bases were also investigated.

  19. Structural myocardial changes in chronic heart failure of II functional class based on overweight and abdominal obesity

    Directory of Open Access Journals (Sweden)

    V. Z. Netyazhenko

    2014-04-01

    Full Text Available Abstract. 153 patients with CHF of II functional class, with normal weight, overweight and abdominal obesity I-III degrees Examined. Studied structural myocardial changes at CHF depending on the degree of excess weight. Structural changes of the heart, the extent and type of myocardial hypertrophy of left ventricle depending on the availability of overweight and obesity were revealed. Actuality. Chronic heart failure (CHF is characterized by a high mortality rate and frequency of hospitalization of patients, a significant decline in their quality of life and significant financial burden. CHF is a medical and social problem that a certain dominant in the near future all over the world, because the average life expectancy of patients with the diagnosis ranges from 1,7 to 7 years and the long-term observation is evidence of the increased risk of death, that 5 year more than four times the initial value. The main etiological factors of occurrence, progression and adverse exit of CHF are age, coronary heart disease (CHD, arterial hypertension, valvular heart disease, diabetes and obesity. In general, structural changes of heart in obesity can be divided into the following main components: left ventricle hypertrophy, changes in the structural composition of cardiac tissue, heart obesity, change of the sizes of the right ventricle and left atrium (PL, valvular heart disease. Research objective: to establish the structural changes of CHF of II functional class depending on the availability of overweight and abdominal type of obesity various degrees. Material and methods: 153 patients with CHF of II functional class were examined. Etiological factors of development CHF were hypertensive disease, chronic forms of CAD and the combination of these pathologies. The diagnosis of CHF installed according to WHO criteria, the European society of cardiology and the Association of cardiologists of Ukraine, and classified according to functional classification of

  20. Cd (II) and holodirected lead (II) 3D-supramolecular coordination polymers based on nicotinic acid: Structure, fluorescence property and photocatalytic activity

    Science.gov (United States)

    Etaiw, Safaa El-din H.; Abd El-Aziz, Dina M.; Marie, Hassan; Ali, Elham

    2018-05-01

    Two new supramolecular coordination polymers namely {[Cd(NA)2(H2O)]}, SCP 1 and {[Pb(NA)2]}, SCP 2, (NA = nicotinate ligand) were synthesized by self-assembly method and structurally characterized by different analytical and spectroscopic methods. Single-crystal X-ray diffraction showed that SCP 1 extend in three dimensions containing bore structure where the 3D- network is constructed via interweaving zigzag chains. The Cd atom coordinates to (O4N2) atoms forming distorted-octahedral configuration. The structure of SCP 2 extend down the projection of the b-axis creating parallel zigzag 1D-chains connected by μ2-O2 atoms and H-bonds forming a holodirected lead (II) hexagonal bi-pyramid configuration. SCP 2 extend to 3D-network via coordinate and hydrogen bonds. The thermal stability, photoluminescence properties, photocatalytic activity for the degradation of methylene blue dye (MB) under UV-irradiation and sunlight irradiation were also studied.

  1. Socio-economic implications of structural changes in plantations in Asian countries.

    OpenAIRE

    Sircar KN; Navamukundan, A; Sajhau JP; Sukarja R

    1985-01-01

    ILO pub. Working paper on the economic implications and social implications of restructuring in plantations in India, Indonesia, Malaysia and Sri Lanka - covers agricultural production, employment, working conditions of plantation workers, wages, management, and public ownership or private ownership of tea, coffee, rubber, etc. Plantations; comments on labour legislation. Bibliography, statistical tables.

  2. Synthesis, structure and magnetic properties of cobalt(II) and copper(II) coordination polymers assembled by phthalate and 4-methylimidazole

    International Nuclear Information System (INIS)

    Baca, S.G.; Malinovskii, S.T.; Franz, Patrick; Ambrus, Christina; Stoeckli-Evans, Helen; Gerbeleu, Nicolae; Decurtins, Silvio

    2004-01-01

    New coordination polymers [M(Pht)(4-MeIm) 2 (H 2 O)] n (M=Co (1), Cu (2); Pht 2- =dianion of o-phthalic acid; 4-MeIm=4-methylimidazole) have been synthesized and characterized by IR spectroscopy, X-ray crystallography, thermogravimetric analysis and magnetic measurements. The crystal structures of 1 and 2 are isostructural and consist of [M(4-MeIm) 2 (H 2 O)] building units linked in infinite 1D helical chains by 1,6-bridging phthalate ions which also act as chelating ligands through two O atoms from one carboxylate group in the case of 1. In complex 1, each Co(II) atom adopts a distorted octahedral N 2 O 4 geometry being coordinated by two N atoms from two 4-MeIm, three O atoms of two phthalate residues and one O atom of a water molecule, whereas the square-pyramidal N 2 O 3 coordination of the Cu(II) atom in 2 includes two N atoms of N-containing ligands, two O atoms of two carboxylate groups from different Pht, and a water molecule. An additional strong O-H↑··O hydrogen bond between a carboxylate group of the phthalate ligand and a coordinated water molecule join the 1D helical chains to form a 2D network in both compounds. The thermal dependences of the magnetic susceptibilities of the polymeric helical Co(II) chain compound 1 were simulated within the temperature range 20-300 K as a single ion case, whereas for the Cu(II) compound 2, the simulations between 25 and 300 K, were made for a linear chain using the Bonner-Fisher approximation. Modelling the experimental data of compound 1 with MAGPACK resulted in: g=2.6, vertical bar D vertical bar=62 cm -1 . Calculations using the Bonner-Fisher approximation gave the following result for compound 2: g=2.18, J=-0.4 cm -1

  3. Temperature-dependent structural changes in intrinsically disordered proteins: formation of alpha-helices or loss of polyproline II?

    DEFF Research Database (Denmark)

    Kjærgaard, Magnus; Nørholm, Ann-Beth; Hendus-Altenburger, Ruth

    2010-01-01

    temperature, which most likely reflects formation of transient alpha-helices or loss of polyproline II (PPII) content. Using three IDPs, ACTR, NHE1, and Spd1, we show that the temperature-induced structural change is common among IDPs and is accompanied by a contraction of the conformational ensemble...... with increasing temperature, and accordingly these were not responsible for the change in the CD spectra. In contrast, the nonhelical regions exhibited a general temperature-dependent structural change that was independent of long-range interactions. The temperature-dependent CD spectroscopic signature of IDPs...

  4. Structure and dynamics of hydrated Fe(II) and Fe(III) ions. Quantum mechanical and molecular mechanical simulations

    International Nuclear Information System (INIS)

    Remsungnen, T.

    2002-11-01

    Classical molecular dynamics (MD) and combined em ab initio quantum mechanical/molecular mechanical molecular dynamics (QM/MM-MD) simulations have been performed to investigate structural, dynamical and energetical properties of Fe(II), and Fe(III) transition metal ions in aqueous solution. In the QM/MM-MD simulations the ion and its first hydration sphere were treated at the Hartree-Fock ab initio quantum mechanical level, while ab initio generated pair plus three-body potentials were employed for the remaining system. For the classical MD simulation the pair plus three-body potential were employed for all ion-water interactions. The coordination number of the first hydration shell is 100 % of 6 in both cases. The number of waters in the second hydration shell obtained from classical simulations are 13.4 and 15.1 for Fe(II) and Fe(III), respectively, while QM/MM-MD gives the values of 12.4 and 13.4 for Fe(II) and Fe(III). The energies of hydration obtained from MD and QM/MM-MD for Fe(II) are 520 and 500 kcal/mol, and for Fe(III) 1160 and 1100 kcal/mol respectively. The mean residence times of water in the second shell obtained from QM/MM-MD are 24 and 48 ps for Fe(II) and Fe(III), respectively. In contrast to the data obtained from classical MD simulation, the QM/MM-MD values are all in good agreement with the experimental data available. These investigations and results clearly indicate that many-body effects are essential for the proper description of all properties of the aqueous solution of both Fe(II) and Fe(III) ions. (author)

  5. A Novel 3D Printer to Support Additive Manufacturing of Gradient Metal Alloy Structures, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — Gradient metal alloy structures possess multi-functional properties that conventional monolithic metal counterparts do not have. Such structures can potentially...

  6. Prognostic implication of serum hepatocyte growth factor in stage II/III breast cancer patients who received neoadjuvant chemotherapy.

    Science.gov (United States)

    Kim, Hyori; Youk, Jeonghwan; Yang, Yaewon; Kim, Tae-Yong; Min, Ahrum; Ham, Hye-Seon; Cho, Seongcheol; Lee, Kyung-Hun; Keam, Bhumsuk; Han, Sae-Won; Oh, Do-Youn; Ryu, Han Suk; Han, Wonshik; Park, In Ae; Kim, Tae-You; Noh, Dong-Young; Im, Seock-Ah

    2016-03-01

    In stage II/III breast cancer, neoadjuvant chemotherapy (NAC) is a standard treatment. Although several biomarkers are used to predict prognosis in breast cancer, there is no reliable predictive biomarker for NAC success. Recently, the hepatocyte growth factor (HGF) and cMet signaling pathway demonstrated to be involved in breast cancer tumor progression, and its potential as a biomarker is under active investigation. In this study, we assessed the potential of serum HGF as a prognostic biomarker for NAC efficacy. Venous blood samples were drawn from patients diagnosed with stage II/III breast cancer and treated with NAC in Seoul National University Hospital from August 2004 to November 2009. Serum HGF level was determined using an ELISA system. We reviewed the medical records of the patients and investigated the association of HGF level with patients' clinicopathologic characteristics. A total of 121 female patients (median age = 45 years old) were included. Median level of HGF was 934 pg/ml (lower quartile: 772, upper quartile: 1145 pg/ml). Patients with higher HGF level than median value were significantly more likely to have clinically detectable regional node metastasis (p = 0.017, Fisher's exact test). Patients with complete and partial response according to the American Joint Committee on Cancer 7th Edition criteria tended to have higher HGF level (p = 0.105 by t test). Patients with an HGF level higher than the upper quartile value had longer relapse-free survival than the other patients (106 vs. 85 months, p = 0.008). High serum HGF levels in breast cancer patients are associated with clinically detectable regional node metastasis and, paradoxically, with longer relapse-free survival in stage II/III breast cancer.

  7. Structural and antimicrobial studies of coordination compounds of VO(II, Co(II, Ni(II and Cu(II with some Schiff bases involving 2-amino-4-chlorophenol

    Directory of Open Access Journals (Sweden)

    A. P. MISHRA

    2009-05-01

    Full Text Available Complexes of tailor-made ligands with life essential metal ions may be an emerging area to answer the problem of multi-drug resistance (MDR. The coordination complexes of VO(II, Co(II, Ni(II and Cu(II with the Schiff bases derived from 2-hydroxyacetophenone/2-chlorobenzaldehyde with 2-ami¬no-4-chlorophenol were synthesized and characterized by elemental analysis, molar conductance, electronic spectra, FT-IR, ESR, FAB mass, thermal and magnetic susceptibility measurements. The FAB mass and thermal data show degradation of the complexes. The ligand A (2-hydroxyacetophenone-2amino-4-chlorophenol behaved as tridentate and ligand B (2-chlorobenzylidene-2-amino-4-chlorophenol as bidentate, coordinating through O and N donors. The complexes [VO(A(H2O]×xH2O, [M(A(H2On]×xH2O for Co and Ni, [Cu(A(H2O] and [VO(B2]×xH2O, [M(B2(H2On] for Co and Cu and [Ni(B2] exhibited coordination numbers 4, 5 or 6. X-ray powder diffraction data (a = 11.00417 Å, b = 11.706081 Å and c = 54.46780 Å showed that [Cu(CACP2(H2O2], complex 8, crystallized in the orthorhombic system. The in vitro biological screening effects of the investigated compounds were tested against the bacteria Escherichia coli, Staphylococcus aureus and Streptococcus fecalis and the fungi Aspergillus niger, Trichoderma polysporum and Candida albicans by the serial dilution method. A comparative study of the MIC values of the Schiff base and their [M(B2(H2O2] complexes (Co(II, complex 6 and Cu(II, complex 8, indicated that the metal complexes exhibited a higher or lower antimicrobial activity than 2-chlorobenzylidene-2-amino-4-chlorophenol as the free ligand (B.

  8. Seven new Zn(II)/Cd(II) coordination polymers with 2-(hydroxymethyl)-1H-benzo[d]imidazole-5-carboxylic acid: Synthesis, structures and properties

    Science.gov (United States)

    Wang, Xin-Fang; Zhou, Sheng-Bin; Du, Ceng-Ceng; Wang, Duo-Zhi; Jia, Dianzeng

    2017-08-01

    Using a new simi-rigid multitopic ligand 2-(hydroxymethyl)-1H-benzo[d]imidazole-5-carboxylic acid (H2L), seven new coordination polymers [Zn3(L)2(μ2-OH)2]n (1), {[Zn2(HL)2(H2O)2]·SiF6}n (2), [Zn(HL)(SCN)]n (3), {[Zn2(HL)2(SO4)]·(4,4‧-bpy)}n (4) [4,4‧-bpy =4,4‧-bipyridine], {[Zn(HL)2]·2H2O}n (5), {[Cd(HL)2]·2H2O}n (6) and [Cd2(HL)2(H2O)2(SO4)]n (7) have been successfully obtained from H2L ligand under solvothermal conditions and structurally characterized by single-crystal X-ray diffraction, elemental analysis, thermogravimetric analysis, powder X-ray diffraction and IR spectroscopy. In addition, UV-vis diffuse-reflectance spectra demonstrate wide band gaps. Complex 1 features a 3D topological net of {412·63} with the stoichiometry (6-c), contains 1D channels with the accessible solvent volume of 42.1%. 3, 4, 5 and 6 have a 1D chain structure, 5 and 6 further assemble to form 2D sheet and 3D supramolecular frameworks by hydrogen-bonding interactions, respectively. Complexes 2 and 7 possess a 2D layered structure, and the 2D supramolecular network of 2 can be rationalized to be four-connected {44·62} topological sql network with the dinuclear units, while 7 shows a 3-nodal 2D net with a point symbol of {63}. Moreover, the fluorescent emission, fluorescence lifetimes of 1-7 have been investigated and discussed. Interesting enough, complex 1 showed high efficiency for catalyzing the Knoevenagel condensation reaction between 4-substituted aromatic aldehydes and malononitrile as selective heterogeneous catalyst. The CPs combining catalytic and fluorescent properties could further meet the requirement as a multifunctional material. Seven new Zn(II)/Cd(II) coordination polymers with simi-rigid multitopic ligand, [(2-(hydroxymethyl)-1H-benzo[d]imidazole-5-carboxylic acid) (H2L)] have been successfully obtained and structurally characterized by single-crystal X-ray diffraction, elemental analysis, thermogravimetric analysis, powder X-ray diffraction and IR

  9. EBR-II Cover Gas Cleanup System upgrade process control system structure

    International Nuclear Information System (INIS)

    Carlson, R.B.; Staffon, J.D.

    1992-01-01

    The Experimental Breeder Reactor II (EBR-II) Cover Gas Cleanup System (CGCS) control system was upgraded in 1991 to improve control and provide a graphical operator interface. The upgrade consisted of a main control computer, a distributed control computer, a front end input/output computer, a main graphics interface terminal, and a remote graphics interface terminal. This paper briefly describes the Cover Gas Cleanup System and the overall control system; describes the main control computer hardware and system software features in more detail; and, then, describes the real-time control tasks, and how they interact with each other, and how they interact with the operator interface task

  10. Crystal Structure of [Bis(DIMETHYLFORMAMIDE Bis (2,2’-PYRIDYLQUINOLINE Iron (II] Bis-(TETRAPHENYLBORATE

    Directory of Open Access Journals (Sweden)

    Bohari M. Yamin

    2009-11-01

    Full Text Available The goal of this research is to obtain single crystal and structural information of iron(II complex with 2,(2'-pyridylquinoline(pq ligands. The reaction of iron(II salt with 2,(2'-pyridylquinoline ligand and sodiumtetraphenylborate in the molar ratio of 1:3:2 in methanol-N,N-dimethylformamide(dmf solution results in an iron(IIcomplex. The formula of the [Fe(pq2(dmf2](BPh42 complex has been obtained from the iron(II and C, H, N contents.Single crystal of [Fe(pq2(dmf2](BPh42 suitable for X-ray investigation was obtained by evaporation of the complexsolution in N,N-dimethylformamide at room temperature after 24 hours. This compound crystallizes in monoclinicsystem with C2/c space group, a = 27.950(4, b = 14.169(7, c = 17.717(9 Å and b = 105.669(11°. The structureconsist of iron(II is chelated by two pq ligands through the N atoms and two dmf molecules in a six-coordinationenvironment. The charge of the [Fe(pq2(dmf2]2+ cation is balanced by two tetraphenylborate (BPh4- anions.

  11. Species Richness and Community Structure on a High Latitude Reef: Implications for Conservation and Management

    Directory of Open Access Journals (Sweden)

    Wayne Houston

    2011-07-01

    Full Text Available In spite of the wealth of research on the Great Barrier Reef, few detailed biodiversity assessments of its inshore coral communities have been conducted. Effective conservation and management of marine ecosystems begins with fine-scale biophysical assessments focused on diversity and the architectural species that build the structural framework of the reef. In this study, we investigate key coral diversity and environmental attributes of an inshore reef system surrounding the Keppel Bay Islands near Rockhampton in Central Queensland, Australia, and assess their implications for conservation and management. The Keppels has much higher coral diversity than previously found. The average species richness for the 19 study sites was ~40 with representatives from 68% of the ~244 species previously described for the southern Great Barrier Reef. Using scleractinian coral species richness, taxonomic distinctiveness and coral cover as the main criteria, we found that five out of 19 sites had particularly high conservation value. A further site was also considered to be of relatively high value. Corals at this site were taxonomically distinct from the others (representatives of two families were found here but not at other sites and a wide range of functionally diverse taxa were present. This site was associated with more stressful conditions such as high temperatures and turbidity. Highly diverse coral communities or biodiversity ‘hotspots’ and taxonomically distinct reefs may act as insurance policies for climatic disturbance, much like Noah’s Arks for reefs. While improving water quality and limiting anthropogenic impacts are clearly important management initiatives to improve the long-term outlook for inshore reefs, identifying, mapping and protecting these coastal ‘refugia’ may be the key for ensuring their regeneration against catastrophic climatic disturbance in the meantime.

  12. Ni(ii) ions cleave and inactivate human alpha-1 antitrypsin hydrolytically, implicating nickel exposure as a contributing factor in pathologies related to antitrypsin deficiency.

    Science.gov (United States)

    Wezynfeld, Nina Ewa; Bonna, Arkadiusz; Bal, Wojciech; Frączyk, Tomasz

    2015-04-01

    Human alpha-1 antitrypsin (AAT) is an abundant serum protein present at a concentration of 1.0-1.5 g L(-1). AAT deficiency is a genetic disease that manifests with emphysema and liver cirrhosis due to the accumulation of a misfolded AAT mutant in hepatocytes. Lung AAT amount is inversely correlated with chronic obstructive pulmonary disease (COPD), a serious and often deadly condition, with increasing frequency in the aging population. Exposure to cigarette smoke and products of fossil fuel combustion aggravates AAT deficiency and COPD according to mechanisms that are not fully understood. Taking into account that these fumes contain particles that can release nickel to human airways and skin, we decided to investigate interactions of AAT with Ni(ii) ions within the paradigm of Ni(ii)-dependent peptide bond hydrolysis. We studied AAT protein derived from human blood using HPLC, SDS-PAGE, and mass spectrometry. These studies were aided by spectroscopic experiments on model peptides. As a result, we identified three hydrolysis sites in AAT. Two of them are present in the N-terminal part of the molecule next to each other (before Thr-13 and Ser-14 residues) and effectively form one N-terminal cleavage site. The single C-terminal cleavage site is located before Ser-285. The N-terminal hydrolysis was more efficient than the C-terminal one, but both abolished the ability of AAT to inhibit trypsin in an additive manner. Nickel ions bound to hydrolysis products demonstrated an ability to generate ROS. These results implicate Ni(ii) exposure as a contributing factor in AAT-related pathologies.

  13. Reinforced soil structures. Volume II, Summary of research and systems information

    Science.gov (United States)

    1989-11-01

    Volume II was essentially prepared as an Appendix of supporting information for Volume I. This volume contains much of the supporting theory and a summary of the research used to verify the design approach contained in Volume I, as well as general in...

  14. Synthesis, crystal structure and DFT calculations of a new Hg (II) metal-organic polymer

    Czech Academy of Sciences Publication Activity Database

    Mirtamizdoust, B.; Roodsari, M.S.; Shaabani, B.; Dušek, Michal; Fejfarová, Karla

    2016-01-01

    Roč. 15, č. 3 (2016), s. 257-266 ISSN 1024-1221 Grant - others:AV ČR(CZ) Praemium Academiae Institutional support: RVO:68378271 Keywords : mercury (II) iodide * coordination polymer * square planar * tetrahedral geometry * density functional calculation Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.565, year: 2016

  15. Hard X-ray irradiation of cosmic silicate analogs: structural evolution and astrophysical implications

    Science.gov (United States)

    Gavilan, L.; Jäger, C.; Simionovici, A.; Lemaire, J. L.; Sabri, T.; Foy, E.; Yagoubi, S.; Henning, T.; Salomon, D.; Martinez-Criado, G.

    2016-03-01

    of the resin embedded (originally polycrystalline) silicate sample. We explore the astrophysical implications of this laboratory result as an upper limit to the effect of X-rays on the structure of cosmic silicates.

  16. Ethical dilemmas among nurses as they transition to hospital case management: implications for organizational ethics, part II.

    Science.gov (United States)

    O'Donnell, Lolita T

    2007-01-01

    The purpose of this study was to describe the experiences of ethical concerns by clinical nurses as they transitioned into their new role in hospital case management. Through this study, an attempt was made to explore experiences of ethical concerns and identify the implications for organizational ethics. In this study, nurse case managers practicing in the acute care setting, military, not-for-profit community, and teaching hospitals were interviewed. The majority of the nurse case manager participants were engaged in hospital discharge planning and utilization review activities. An interpretive phenomenological approach was used to identify the themes inherent in ethical concerns and articulate them within the context of hospital nurse case management. Fifteen participants were interviewed to obtain a qualitative description of the nurse case managers' lived experiences of ethical dilemmas and how they were resolved. Nurse case managers' perceptions of solutions/options to resolve such ethical dilemmas were explored. As nurses transition into the expanded role of case management in the present healthcare delivery system, they frequently face situations demanding ethical choices and judgments to accommodate diverse patient interests and needs. These ethical decisions required in daily practice of case management represent ethical dilemmas to nurses. The insights derived from the analysis of the interviews have implications for nursing practice, education, policy, ethics, and research; recommendations for organizations employing nurse case managers in terms of recruitment, orientation, training, and continued need for educational support are identified. 1. The clinical decisions required in daily practice of case management represented challenges to the nurses. This highlights the critical role of adequate educational orientation to case management for beginning case managers. 2. Nurse case managers should be cognizant of the "disconnect" that could occur between

  17. The decline of Dom Pedro II's empire and health: neurophatogenic implications O declínio do império e da saúde de Dom Pedro II: implicações neuropatogênicas

    Directory of Open Access Journals (Sweden)

    Marleide da Mota Gomes

    2007-12-01

    Full Text Available The main objective of this paper is to know the medical doctors of the Emperor, the preconized treatment, and the knowledge about diabetes at that time, its repercussions on the Emperor's nervous system, and the related political implications. A narrative revision was made, based on primary and secondary sources. Dom Pedro II was examined by the aristocracy of the medicine at the time, especially Jean-Martin Charcot, amongst the doctors of international reputation, and Cláudio Velho da Motta Maia, amongst the Brazilian doctors. Charcot diagnosed in the Monarch: mental stress, diabetic neuropathy, and a cerebral vascular lesion, probably a stroke, that he differentiated from other vascular obliterations elsewhere. He demonstrated his knowledge about diabetic neuropathy, possible topographical alternatives to justify the urinary incontinence, and Dom Pedro's weakness in the legs. Throughout his illness, Dom Pedro II presented others manifestations that contributed to his physical fragility, and that, certainly too, to his political decline, deposition and the proclamation of the Brazilian Republic.O objetivo principal deste artigo é conhecer os médicos do Imperador, o tratamento preconizado e o conhecimento da ocasião sobre o diabetes, principalmente sobre suas repercussões no sistema nervoso do imperador e suas implicações políticas. Isso foi feito por uma revisão narrativa, baseado em fontes primárias e secundárias. Dom Pedro II foi examinado na ocasião pela aristocracia da medicina, a ressaltar Jean-Martin Charcot, dentre os médicos de reputação internacional, e Cláudio Velho da Motta Maia, dentre os brasileiros. Charcot diagnosticou no Monarca, além de tensão mental, neuropatia diabética e quadro vascular cerebral que ele diferenciou de outras obliterações vasculares em localizações diversas. Ele demonstrou o seu conhecimento sobre a neuropatia diabética, possíveis alternativas topográficas para justificar a incontin

  18. Structural and Molecular Properties of Insect Type II Motor Axon Terminals

    Directory of Open Access Journals (Sweden)

    Bettina Stocker

    2018-03-01

    Full Text Available A comparison between the axon terminals of octopaminergic efferent dorsal or ventral unpaired median neurons in either desert locusts (Schistocerca gregaria or fruit flies (Drosophila melanogaster across skeletal muscles reveals many similarities. In both species the octopaminergic axon forms beaded fibers where the boutons or varicosities form type II terminals in contrast to the neuromuscular junction (NMJ or type I terminals. These type II terminals are immunopositive for both tyramine and octopamine and, in contrast to the type I terminals, which possess clear synaptic vesicles, only contain dense core vesicles. These dense core vesicles contain octopamine as shown by immunogold methods. With respect to the cytomatrix and active zone peptides the type II terminals exhibit active zone-like accumulations of the scaffold protein Bruchpilot (BRP only sparsely in contrast to the many accumulations of BRP identifying active zones of NMJ type I terminals. In the fruit fly larva marked dynamic changes of octopaminergic fibers have been reported after short starvation which not only affects the formation of new branches (“synaptopods” but also affects the type I terminals or NMJs via octopamine-signaling (Koon et al., 2011. Our starvation experiments of Drosophila-larvae revealed a time-dependency of the formation of additional branches. Whereas after 2 h of starvation we find a decrease in “synaptopods”, the increase is significant after 6 h of starvation. In addition, we provide evidence that the release of octopamine from dendritic and/or axonal type II terminals uses a similar synaptic machinery to glutamate release from type I terminals of excitatory motor neurons. Indeed, blocking this canonical synaptic release machinery via RNAi induced downregulation of BRP in neurons with type II terminals leads to flight performance deficits similar to those observed for octopamine mutants or flies lacking this class of neurons (Brembs et al., 2007.

  19. Synthesis, crystal structure and electrochemical and DNA binding studies of oxygen bridged-copper(II) carboxylate

    Science.gov (United States)

    Iqbal, Muhammad; Ali, Saqib; Tahir, Muhammad Nawaz; Muhammad, Niaz; Shah, Naseer Ali; Sohail, Manzar; Pandarinathan, Vedapriya

    2015-08-01

    A new binuclear O-bridged Cu(II) complex with 4-chlorophenyl acetate and 2,2‧-bipyridine has been synthesized and characterized using FT-IR, powder and single crystal XRD and electrochemical solution studies. The results revealed that the two penta-coordinated Cu(II) centers are linked by two carboxylate ligands in end-on bonding fashion. The coordination geometry is slightly distorted square pyramidal (SP) with bridging oxygen atoms occupying the apical position and other ligands lying in the equatorial plane. The striking difference in Cu-O bond distance of the bridging oxygen atom in the complex may be responsible for the SP geometry of Cu(II) ion. The complex gave rise to metal centered irreversible electro-activity where one electron Cu(II)/Cu(III) oxidation process and a single step two electron Cu(II)/Cu(0) reduction process was observed. The redox processes were found predominantly adsorption controlled. The values of diffusion coefficient and heterogeneous rate constant for oxidation process were 6.98 × 10-7 cm2 s-1 and 4.60 × 10-5 cm s-1 while the corresponding values for reduction were 5.30 × 10-8 cm2 s-1 and 5.41 × 10-6 cm s-1, respectively. The formal potential and charge transfer coefficient were also calculated. The DNA-binding ability was explored through cyclic voltammetry and UV-Visible spectroscopy. Diminution in the value of Do for oxidation indicated the binding of the complex with DNA corresponding to Kb = 8.58 × 104 M-1. UV-Visible spectroscopy yielded ε = 49 L mol-1 cm-1 and Kb = 2.96 × 104 M-1. The data of both techniques support each other. The self-induced redox activation of the complex, as indicated by cyclic voltammetry heralds its potential applications in redox catalysis and anticancer activity.

  20. Catecholase activity of dicopper(II)-bispidine complexes: stabilities and structures of intermediates, kinetics and reaction mechanism.

    Science.gov (United States)

    Born, Karin; Comba, Peter; Daubinet, André; Fuchs, Alexander; Wadepohl, Hubert

    2007-01-01

    A mechanism for the oxidation of 3,5-di-tert-butylcatechol (dtbc) with dioxygen to the corresponding quinone (dtbq), catalyzed by bispidine-dicopper complexes (bispidines are various mono- and dinucleating derivatives of 3,7-diazabicyclo[3.3.1]nonane with bis-tertiary-amine-bispyridyl or bis-tertiary-amine-trispyridyl donor sets), is proposed on the basis of (1) the stoichiometry of the reaction as well as the stabilities and structures [X-ray, density functional theory (B3LYP, TZV)] of the bispidine-dicopper(II)-3,4,5,6-tetrachlorcatechol intermediates, (2) formation kinetics and structures (molecular mechanics, MOMEC) of the end-on peroxo-dicopper(II) complexes and (3) kinetics of the stoichiometric (anaerobic) and catalytic (aerobic) copper-complex-assisted oxidation of dtbc. This involves (1) the oxidation of the dicopper(I) complexes with dioxygen to the corresponding end-on peroxo-dicopper(II) complexes, (2) coordination of dtbc as a bridging ligand upon liberation of H(2)O(2) and (3) intramolecular electron transfer to produce dtbq, which is liberated, and the dicopper(I) catalyst. Although the bispidine complexes have reactivities comparable to those of recently published catalysts with macrocyclic ligands, which seem to reproduce the enzyme-catalyzed process in various reaction sequences, a strikingly different oxidation mechanism is derived from the bispidine-dicopper-catalyzed reaction.

  1. EVOLUTION OF GASEOUS DISK VISCOSITY DRIVEN BY SUPERNOVA EXPLOSION. II. STRUCTURE AND EMISSIONS FROM STAR-FORMING GALAXIES AT HIGH REDSHIFT

    International Nuclear Information System (INIS)

    Yan Changshuo; Wang Jianmin

    2010-01-01

    High spatial resolution observations show that high-redshift galaxies are undergoing intensive evolution of dynamical structure and morphologies displayed by the Hα, Hβ, [O III], and [N II] images. It has been shown that supernova explosion (SNexp) of young massive stars during the star formation epoch, as kinetic feedback to host galaxies, can efficiently excite the turbulent viscosity. We incorporate the feedback into the dynamical equations through mass dropout and angular momentum transportation driven by the SNexp-excited turbulent viscosity. The empirical Kennicutt-Schmidt law is used for star formation rates (SFRs). We numerically solve the equations and show that there can be intensive evolution of structure of the gaseous disk. Secular evolution of the disk shows interesting characteristics: (1) high viscosity excited by SNexp can efficiently transport the gas from 10 kpc to ∼1 kpc forming a stellar disk whereas a stellar ring forms for the case with low viscosity; (2) starbursts trigger SMBH activity with a lag of ∼10 8 yr depending on SFRs, prompting the joint evolution of SMBHs and bulges; and (3) the velocity dispersion is as high as ∼100 km s -1 in the gaseous disk. These results are likely to vary with the initial mass function (IMF) that the SNexp rates rely on. Given the IMF, we use the GALAXEV code to compute the spectral evolution of stellar populations based on the dynamical structure. In order to compare the present models with the observed dynamical structure and images, we use the incident continuum from the simple stellar synthesis and CLOUDY to calculate emission line ratios of Hα, Hβ, [O III], and [N II], and Hα brightness of gas photoionized by young massive stars formed on the disks. The models can produce the main features of emission from star-forming galaxies. We apply the present model to two galaxies, BX 389 and BX 482 observed in the SINS high-z sample, which are bulge and disk-dominated, respectively. Two successive

  2. The Role of Formal and Informal Forces in Shaping Consumption and Implications for Sustainable Society: Part II

    Directory of Open Access Journals (Sweden)

    Oksana Mont

    2010-08-01

    Full Text Available Looking at consumption from a societal perspective, we can see that purchasing and behavior decisions are influenced by many factors, not the least which are what the people around us and in the media are doing. Other factors include economic influences, the marketing of products and technological innovations, and regulations governing consumption. This article, Part II, argues that in order to understand consumption, we need to move beyond the dominant (economic understanding of consumers and consumer behavior, and think about the origins of our preferences, needs, and desires. A thorough understanding of consumption is informed by the contributions of sociologists, psychologists, anthropologists, and behavioral scientists, who study the socio-cultural, social, and psychological contexts in which consumer behavior is embedded. These disciplines offer rich and complex explanations of human behavior, which in turn illuminate the discussion on how consumer behavior can be made more sustainable.

  3. Investigating the Theoretical Structure of the DAS-II Core Battery at School Age Using Bayesian Structural Equation Modeling

    Science.gov (United States)

    Dombrowski, Stefan C.; Golay, Philippe; McGill, Ryan J.; Canivez, Gary L.

    2018-01-01

    Bayesian structural equation modeling (BSEM) was used to investigate the latent structure of the Differential Ability Scales-Second Edition core battery using the standardization sample normative data for ages 7-17. Results revealed plausibility of a three-factor model, consistent with publisher theory, expressed as either a higher-order (HO) or a…

  4. Structural zinc(II thiolate complexes relevant to the modeling of Ada repair protein: Application toward alkylation reactions

    Directory of Open Access Journals (Sweden)

    Mohamed M. Ibrahim

    2014-11-01

    Full Text Available The TtZn(II-bound perchlorate complex [TtZn–OClO3] 1 (Ttxyly = hydrotris[N-xylyl-thioimidazolyl]borate was used for the synthesis of zinc(II-bound ethanthiothiol complex [TtZn–SCH2CH3] 2 and its hydrogen-bond containing analog Tt–ZnSCH2CH2–NH(COOC(CH33 3. These thiolate complexes were examined as structural models for the active sites of Ada repair protein toward methylation reactions. The Zn[S3O] coordination sphere in complex 1 includes three thione donors from the ligand Ttixyl and one oxygen donor from the perchlorate coligand in ideally tetrahedral arrangement around the zinc center. The average Zn(1–S(thione bond length is 2.344 Å, and the Zn(1–O(1 bond length is 1.917 Å.

  5. Crystal structures of bis- and hexakis[(6,6′-dihydroxybipyridinecopper(II] nitrate coordination complexes

    Directory of Open Access Journals (Sweden)

    Deidra L. Gerlach

    2015-12-01

    Full Text Available Two multinuclear complexes synthesized from Cu(NO32 and 6,6′-dihydroxybipyridine (dhbp exhibit bridging nitrate and hydroxide ligands. The dinuclear complex (6,6′-dihydroxybipyridine-2κ2N,N′[μ-6-(6-hydroxypyridin-2-ylpyridin-2-olato-1:2κ3N,N′:O2](μ-hydroxido-1:2κ2O:O′(μ-nitrato-1:2κ2O:O′(nitrato-1κOdicopper(II, [Cu2(C10H7N2O2(OH(NO32(C10H8N2O2] or [Cu(6-OH-6′-O-bpy(NO3(μ-OH(μ-NO3Cu(6,6′-dhbp], (I, with a 2:1 ratio of nitrate to hydroxide anions and one partially deprotonated dhbp ligand, forms from a water–ethanol mixture at neutral pH. The hexanuclear complex bis(μ3-bipyridine-2,2′-diolato-κ3O:N,N′:O′tetrakis(6,6′-dihydroxybipyridine-κ2N,N′tetrakis(μ-hydroxido-κ2O:O′bis(methanol-κOtetrakis(μ-nitrato-κ2O:O′hexacopper(II, [Cu6(C10H6N2O22(CH4O2(OH4(NO34(C10H8N2O24] or [Cu(6,6′-dhbp(μ-NO32(μ-OHCu(6,6′-O-bpy(μ-OHCu(6,6′dhbp(CH3OH]2, (II, with a 1:1 NO3–OH ratio and two fully protonated and fully deprotonated dhbp ligands, was obtained by methanol recrystallization of material obtained at pH 3. Complex (II lies across an inversion center. Complexes (I and (II both display intramolecular O—H...O hydrogen bonding. Intermolecular O—H...O hydrogen bonding links symmetry-related molecules forming chains along [100] for complex (I with π-stacking along [010] and [001]. Complex (II forms intermolecular O—H...O hydrogen-bonded chains along [010] with π-stacking along [100] and [001].

  6. Study of the Ouarzazate basin structure by seismic reflection: hydrogeological implications; Etude de la structure du bassin d'Ouarzazate par sismique reflexion: Implications hydrogeologiques

    Energy Technology Data Exchange (ETDEWEB)

    Boummane, Kh.; Jaffal, M.; Kchikach, A.

    2009-07-01

    A large number of seismic reflection lines have been carried out in the Ouarzazate basin by the oil industry. The present study is concerned with the interpretation of a part of these data in order to characterize the structure of the Eocene aquifer system. The reflector corresponding to the base of this system, made up of sandstone and limestone, was first identified then digitized on each time-migrated seismic section. An isochrone map of this reflector was realized. The analysis of this map shows that the area under study is subdivided into two structurally contrasted domains. The first, the northern one, is intensively deformed; while the second, the southern one, is slightly folded. The results of this study provide a better understanding of the deep geological structure of the Ouarzazate basin. This allows us to better comprehend the functioning of the Eocene aquifer system, and to rationalize the future potential underground water exploration in the Ouarzazate basin. (Author) 16 refs.

  7. CCDC 1515632: Experimental Crystal Structure Determination : hexakis(dimethyl sulfoxide)-manganese(ii) tetraiodide

    KAUST Repository

    Haque, M.A.; Davaasuren, Bambar; Rothenberger, Alexander; Wu, Tao

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from

  8. Data Analysis Algorithm Suitable for Structural Health Monitoring Based on Dust Network, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — This proposed project will attempt to develop a data analysis system for structural health monitoring on space structures. The data analysis software will be a key...

  9. Short-interval test-retest interrater reliability of the Dutch version of the structured clinical interview for DSM-IV personality disorders (SCID-II)

    NARCIS (Netherlands)

    Weertman, A; ArntZ, A; Dreessen, L; van Velzen, C; Vertommen, S

    2003-01-01

    This study examined the short-interval test-retest reliability of the Structured Clinical Interview (SCID-II: First, Spitzer, Gibbon, & Williams, 1995) for DSM-IV personality disorders (PDs). The SCID-II was administered to 69 in- and outpatients on two occasions separated by 1 to 6 weeks. The

  10. Atmospheric structure deduced from disturbed line profiles application to Ca II lines

    International Nuclear Information System (INIS)

    Mein, N.; Mein, P.; Malherbe, J.-M.; Dame, L.; Dumont, S.; CNRS, Laboratoire de Physique Stellaire et Planetaire, Verrieres-le-Buisson, France; College de France, Paris)

    1985-01-01

    A new method is described in order to derive physical quantities (temperature, pressure, radial velocities) from the observation of disturbed line profiles. A method of Fourier analysis is suggested with double profiles and a nonlinear expansion of the coefficient of the Fourier terms. An application to a sequence of H-Ca II lines is attempted. The method is a powerful tool allowing for the simultaneous determination of at least four physical quantities. 9 references

  11. Backbone assignment and secondary structure of the PsbQ protein from Photosystem II

    Czech Academy of Sciences Publication Activity Database

    Horničáková, M.; Kohoutová, Jaroslava; Schlagnitweit, J.; Wohlschlager, Ch.; Ettrich, Rüdiger; Fiala, R.; Schoefberger, W.; Müller, N.

    2011-01-01

    Roč. 5, č. 2 (2011), s. 169-175 ISSN 1874-2718 R&D Projects: GA MŠk(CZ) LC06010 Institutional research plan: CEZ:AV0Z60870520 Keywords : Photosystem II * PsbQ * Missing link * NMR resonance assignment * Protein-protein interaction Subject RIV: BO - Biophysics Impact factor: 0.720, year: 2011 http://www.springerlink.com/content/3n38075w5h1l1082/fulltext.pdf

  12. Comparison of Solar Fine Structure Observed Simultaneously in Lyα and Mg II h

    Science.gov (United States)

    Schmit, D.; Sukhorukov, A. V.; De Pontieu, B.; Leenaarts, J.; Bethge, C.; Winebarger, A.; Auchère, F.; Bando, T.; Ishikawa, R.; Kano, R.; Kobayashi, K.; Narukage, N.; Trujillo Bueno, J.

    2017-10-01

    The Chromospheric Lyman Alpha Spectropolarimeter (CLASP) observed the Sun in H I Lyα during a suborbital rocket flight on 2015 September 3. The Interface Region Imaging Telescope (IRIS) coordinated with the CLASP observations and recorded nearly simultaneous and co-spatial observations in the Mg II h and k lines. The Mg II h and Lyα lines are important transitions, energetically and diagnostically, in the chromosphere. The canonical solar atmosphere model predicts that these lines form in close proximity to each other and so we expect that the line profiles will exhibit similar variability. In this analysis, we present these coordinated observations and discuss how the two profiles compare over a region of quiet Sun at viewing angles that approach the limb. In addition to the observations, we synthesize both line profiles using a 3D radiation-MHD simulation. In the observations, we find that the peak width and the peak intensities are well correlated between the lines. For the simulation, we do not find the same relationship. We have attempted to mitigate the instrumental differences between IRIS and CLASP and to reproduce the instrumental factors in the synthetic profiles. The model indicates that formation heights of the lines differ in a somewhat regular fashion related to magnetic geometry. This variation explains to some degree the lack of correlation, observed and synthesized, between Mg II and Lyα. Our analysis will aid in the definition of future observatories that aim to link dynamics in the chromosphere and transition region.

  13. Comparison of Solar Fine Structure Observed Simultaneously in Ly α and Mg ii h

    Energy Technology Data Exchange (ETDEWEB)

    Schmit, D. [Bay Area Environmental Research Institute, 625 2nd Street, Suite 209, Petaluma, CA 94952 (United States); Sukhorukov, A. V.; Leenaarts, J. [Institute for Theoretical Astrophysics, University of Oslo, P.O. Box 1029, Blindern NO-0315 Oslo (Norway); De Pontieu, B. [Lockheed Martin Solar and Astrophysics Laboratory, Building 252, 3176 Porter Drive, Palo Alto, CA 94304 (United States); Bethge, C.; Winebarger, A.; Kobayashi, K. [NASA Marshall Space Flight Center, ZP 13, Huntsville, AL 35812 (United States); Auchère, F. [Institut d’Astrophysique Spatiale, CNRS/Univ. Paris-Sud 11, Bâtiment 121, F-91405 Orsay (France); Bando, T.; Kano, R.; Narukage, N. [National Astronomical Observatory of Japan, National Institutes of Natural Sciences, 2-21-1 Osawa, Mitaka, Tokyo 181-8588 (Japan); Ishikawa, R. [Institute of Space and Astronautical Science, Japan Aerospace Exploration Agency, 3-1-1 Yoshinodai, Chuo-ku, Sagamihara, Kanagawa 252-5210 (Japan); Bueno, J. Trujillo [Instituto de Astrofísica de Canarias, E-38205 La Laguna, Tenerife (Spain)

    2017-10-01

    The Chromospheric Lyman Alpha Spectropolarimeter (CLASP) observed the Sun in H i Ly α during a suborbital rocket flight on 2015 September 3. The Interface Region Imaging Telescope ( IRIS ) coordinated with the CLASP observations and recorded nearly simultaneous and co-spatial observations in the Mg ii h and k lines. The Mg ii h and Ly α lines are important transitions, energetically and diagnostically, in the chromosphere. The canonical solar atmosphere model predicts that these lines form in close proximity to each other and so we expect that the line profiles will exhibit similar variability. In this analysis, we present these coordinated observations and discuss how the two profiles compare over a region of quiet Sun at viewing angles that approach the limb. In addition to the observations, we synthesize both line profiles using a 3D radiation-MHD simulation. In the observations, we find that the peak width and the peak intensities are well correlated between the lines. For the simulation, we do not find the same relationship. We have attempted to mitigate the instrumental differences between IRIS and CLASP and to reproduce the instrumental factors in the synthetic profiles. The model indicates that formation heights of the lines differ in a somewhat regular fashion related to magnetic geometry. This variation explains to some degree the lack of correlation, observed and synthesized, between Mg ii and Ly α . Our analysis will aid in the definition of future observatories that aim to link dynamics in the chromosphere and transition region.

  14. Structure-antiproliferative activity studies on l-proline- and homoproline-4-N-pyrrolidine-3-thiosemicarbazone hybrids and their nickel(ii), palladium(ii) and copper(ii) complexes.

    Science.gov (United States)

    Dobrova, Aliona; Platzer, Sonja; Bacher, Felix; Milunovic, Miljan N M; Dobrov, Anatolie; Spengler, Gabriella; Enyedy, Éva A; Novitchi, Ghenadie; Arion, Vladimir B

    2016-09-14

    Two water-soluble thiosemicarbazone-proline (H2L(1)) and thiosemicarbazone-homoproline hybrids (H2L(2)) were synthesised. By reaction of H2L(1) with NiCl2·6H2O, PdCl2 and CuCl2·2H2O in ethanol, the series of square-planar complexes [Ni(H2L(1))Cl]Cl·1.3H2O (1·1.3H2O), [Pd(H2L(1))Cl]Cl·H2O (2·H2O) and [Cu(H2L(1))Cl]Cl·0.7H2O (3·0.7H2O) was prepared, and starting from H2L(2) and CuCl2·2H2O in methanol, the complex [Cu(H2L(2))Cl2]·H2O (4·H2O) was obtained. The compounds have been characterised by elemental analysis, spectroscopic methods (IR, UV-vis and NMR spectroscopy), ESI mass spectrometry and single crystal X-ray crystallography (H2L(1), 1, 2 and 4). As a solid, 1 is diamagnetic, while it is paramagnetic in methanolic solution. The effective magnetic moment of 3.26 B.M. at room temperature indicates the change in coordination geometry from square-planar to octahedral upon dissolution. The in vitro anticancer potency of ligand precursors H2L(1) and H2L(2) and metal complexes 1-4 was studied in three human cancer cell lines (A549, CH1 and SW480) and in noncancerous murine embryonal fibroblasts (NIH/3T3), and the mechanism of cell death was also assayed by flow cytometry. Clear-cut structure-activity relationships have been established. The metal ions exert marked effects in a divergent manner: copper(ii) increases, whereas nickel(ii) and palladium(ii) decrease the cytotoxicity of the hybrids. The antiproliferative activity of H2L(1) and metal complexes 1-3 decreases in all three tumour cell lines in the following rank order: 3 > H2L(1) > 1 > 2. The role of square-planar geometry in the underlying mechanism of cytotoxicity of the metal complexes studied seems to be negligible, while structural modifications at the terminal amino group of thiosemicarbazide and proline moieties are significant for enhancing the antiproliferative activity of both hybrids and copper(ii) complexes.

  15. Egalitarian sexism: Kant’s defense of monogamy and its implications for the future evolution of marriage II

    Directory of Open Access Journals (Sweden)

    Palmquist Stephen R.

    2017-12-01

    Full Text Available This second part of a two-part series exploring implications of the natural differences between the sexes for the cultural evolution of marriage considers how the institution of marriage might evolve, if Kant’s reasons for defending monogamy are extended and applied to a future culture. After summarizing the philosophical framework for making cross-cultural ethical assessments that was introduced in Part I and then explaining Kant’s portrayal of marriage as an antidote to the objectifying tendencies of sex, I summarize Kant’s reasons for rejecting polygamy and for viewing monogamy as the only ethically acceptable form of marriage. Finally, I argue that if we apply Kantian principles to the real situation of marriage in many modern cultures, and if we wish to maintain a legitimate place for marriage in the future evolution of human culture, then the future evolution of marriage laws must recognize polyfidelity (i.e., plural marriages for both men and women as being just as legitimate as monogamy.

  16. Four thiophene-pyridyl-amide-based Zn{sup II}/Cd{sup II} coordination polymers: Assembly, structures, photocatalytic properties and fluorescent recognition for Fe{sup 3+}

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Xiu-Li; Wu, Xiao-Mei; Liu, Guo-Cheng; Li, Qiao-Min; Lin, Hong-Yan; Wang, Xiang

    2017-05-15

    By tuning metal ions and combining with different dicarboxylates, four new semi-rigid thiophene-bis-pyridyl-bis-amide-based coordination polymers, namely, [Zn(3-bptpa)(1,3-BDC)]·DMA·2H{sub 2}O (1), [Zn(3-bptpa)(5-MIP)] (2), [Cd(3-bptpa)(1,3-BDC)]·2H{sub 2}O (3) and [Cd(3-bptpa)(5-MIP)]·4H{sub 2}O (4) (3-bptpa=N,N′-bis(pyridine-3-yl)thiophene-2,5-dicarboxamide, 1,3-H{sub 2}BDC=1,3-benzenedicarboxylic acid, 5-H{sub 2}MIP=5-methylisophthalic acid, DMA=N,N-dimethylacetamide), were solvothermally/hydrothermally synthesized and structurally characterized by single-crystal X-ray diffraction analyses, IR spectra, UV–vis diffuse-reflectance spectra (DRS), powder X-ray diffraction (PXRD) and thermal gravimetric analyses (TG). The structural analysis reveals that Zn-complexes 1 and 2 are similar 2D networks. While Cd-complexes 3 and 4 exhibit similar 2-fold interpenetrating 3D α-Po frameworks with the (4{sup 12}·6{sup 3}) topology. The photocatalytic properties for the degradation of methylene blue (MB) under ultraviolet light irradiation of the title complexes have been investigated in detail. Furthermore, the luminescent sensing behaviors for metal cations of 1–4 have been studied, the results indicate that 3 is an excellent fluorescent probe, with high sensitivity, selectivity, and simple regeneration, for environmentally relevant Fe{sup 3+} ions. - Graphical abstract: Four Zn{sup II}/Cd{sup II} coordination polymers with a thiophene-pyridyl-amide ligand have been prepared. The photocatalytic activities and fluorescent sensing properties for metal ions of the title complexes have been investigated. - Highlights: • Four coordination polymers with thiophene-pyridyl-amide ligands have been obtained. • The central metal ions play an important role in the formation of the frameworks. • The photoluminescent sensing and the photocatalytic properties have been investigated.

  17. Comparative sequence and structural analyses of G-protein-coupled receptor crystal structures and implications for molecular models.

    Directory of Open Access Journals (Sweden)

    Catherine L Worth

    Full Text Available BACKGROUND: Up until recently the only available experimental (high resolution structure of a G-protein-coupled receptor (GPCR was that of bovine rhodopsin. In the past few years the determination of GPCR structures has accelerated with three new receptors, as well as squid rhodopsin, being successfully crystallized. All share a common molecular architecture of seven transmembrane helices and can therefore serve as templates for building molecular models of homologous GPCRs. However, despite the common general architecture of these structures key differences do exist between them. The choice of which experimental GPCR structure(s to use for building a comparative model of a particular GPCR is unclear and without detailed structural and sequence analyses, could be arbitrary. The aim of this study is therefore to perform a systematic and detailed analysis of sequence-structure relationships of known GPCR structures. METHODOLOGY: We analyzed in detail conserved and unique sequence motifs and structural features in experimentally-determined GPCR structures. Deeper insight into specific and important structural features of GPCRs as well as valuable information for template selection has been gained. Using key features a workflow has been formulated for identifying the most appropriate template(s for building homology models of GPCRs of unknown structure. This workflow was applied to a set of 14 human family A GPCRs suggesting for each the most appropriate template(s for building a comparative molecular model. CONCLUSIONS: The available crystal structures represent only a subset of all possible structural variation in family A GPCRs. Some GPCRs have structural features that are distributed over different crystal structures or which are not present in the templates suggesting that homology models should be built using multiple templates. This study provides a systematic analysis of GPCR crystal structures and a consistent method for identifying

  18. Comparative sequence and structural analyses of G-protein-coupled receptor crystal structures and implications for molecular models.

    Science.gov (United States)

    Worth, Catherine L; Kleinau, Gunnar; Krause, Gerd

    2009-09-16

    Up until recently the only available experimental (high resolution) structure of a G-protein-coupled receptor (GPCR) was that of bovine rhodopsin. In the past few years the determination of GPCR structures has accelerated with three new receptors, as well as squid rhodopsin, being successfully crystallized. All share a common molecular architecture of seven transmembrane helices and can therefore serve as templates for building molecular models of homologous GPCRs. However, despite the common general architecture of these structures key differences do exist between them. The choice of which experimental GPCR structure(s) to use for building a comparative model of a particular GPCR is unclear and without detailed structural and sequence analyses, could be arbitrary. The aim of this study is therefore to perform a systematic and detailed analysis of sequence-structure relationships of known GPCR structures. We analyzed in detail conserved and unique sequence motifs and structural features in experimentally-determined GPCR structures. Deeper insight into specific and important structural features of GPCRs as well as valuable information for template selection has been gained. Using key features a workflow has been formulated for identifying the most appropriate template(s) for building homology models of GPCRs of unknown structure. This workflow was applied to a set of 14 human family A GPCRs suggesting for each the most appropriate template(s) for building a comparative molecular model. The available crystal structures represent only a subset of all possible structural variation in family A GPCRs. Some GPCRs have structural features that are distributed over different crystal structures or which are not present in the templates suggesting that homology models should be built using multiple templates. This study provides a systematic analysis of GPCR crystal structures and a consistent method for identifying suitable templates for GPCR homology modelling that will

  19. Crystal Structures and Characterizations of Bis(1-benzoyl methyl-benzotriazole-N3)dichoro Metal(II) Complex:[MCl2-(C6H4N3CH2COPh)2] [M=Zn(II), Co(II)

    Institute of Scientific and Technical Information of China (English)

    JIAN,Fang-Fang(建方方); SUN,Ping-Ping(孙萍萍); XIAO,Hai-Lian(肖海连); JIAO,Kui(焦奎)

    2004-01-01

    The structures of [MCl2(C6H4N3CH2COPh)2] [M=Zn(II) (1), Co(II) (2)] have been determined by X-ray crystallography. They were characterized by elemental analysis, IR spectrum, electronic spectrum and thermogravimetric-differential thermal analysis. They all crystallize in the triclinic system, space group Pī, with lattice parameters a=0.9449(2) nm, b=1.1291(2) nm, c=1.3637(3) nm, α=111.70(3)°, β=94.33(3)°, γ=90.97(3), Z=2 for compound 1; a=0.9437(2) nm, b=1.1277(2) nm, c=1.3650(3) nm, α=111.76(3)°, β=94.50(3)°, γ=90.80(3)°, Z=2 for compound 2. The metal ions are all coordinated by two Cl- anions and two nitrogen atoms of 1-benzoylmethyl-benzotriazole ligands, forming the distorted tetrahedral geometry. The Zn-Cl and Zn-N bond lengths are 0.2209(2), 0.2210(2) nm and 0.2059(4), 0.2067(4) nm, respectively. The Co-Cl and Co-N bond lengths are 0.2215(2), 0.2222(2) nm and 0.2028(5), 0.2045(5) nm, respectively. The thermogravimetric (TG) data indicate that they are nearly similar in TG curve, and there are not structural transitions in the two compounds. They all have a high thermal stability. But, there is little difference in DTG (differential thermogravimetric) curves of those two compounds. Elemental analysis, electronic and IR spectra are in agreement with the structural data.

  20. Economic implications of home births and birth centers: a structured review.

    Science.gov (United States)

    Henderson, Jane; Petrou, Stavros

    2008-06-01

    It is widely perceived that home births and birth centers may help decrease the costs of maternity care for women with uncomplicated pregnancies and deliveries. This structured review examines the literature relating to the economic implications of home births and birth center care compared with hospital maternity care. The bibliographic databases MEDLINE (from 1950), CINAHL (from 1982), EMBASE (from 1980), and an "in-house" database, Econ2, were searched for relevant English language publications using MeSH and free text terms. Data were extracted with respect to the study design, inclusion criteria, clinical and cost results, and details of what was included in the cost calculations. Eleven studies were included from the United Kingdom, United States, Australia, and Canada. Two studies focused on home births versus other forms and locations of care, whereas nine focused on birth centers versus other forms and locations of care. Resource use was generally lower for women cared for at home and in birth centers due to lower rates of intervention, shorter lengths of stay, or both. However, this fact did not always translate into lower costs because, in the U.K. where many studies were conducted, more midwives of a higher grade were employed to manage the birth centers than are usually employed in maternity units, and because of costs of converting existing facilities into delivery rooms. The quality of much of the literature was poor, although no studies were excluded for this reason. Selection bias was likely to be a problem in those studies not based on randomized controlled trials because, even where birth center eligibility was applied throughout, women who choose to deliver at home or in a birth center are likely to be different in terms of expectations and approach from women choosing to deliver in hospital. This review highlights the paucity of economic literature relating to home births and birth centers. Differences in results between studies may be

  1. Structural information on the coordination compounds formed by manganese(II), cobalt(II), nickel(II), zinc(II), cadmium(II) and mercury(II) thiocyanates with 4-cyanopyridine N-oxide from their magnetic moments, electronic and infrared spectra

    Science.gov (United States)

    Ahuja, I. S.; Yadava, C. L.; Singh, Raghuvir

    1982-05-01

    Coordination compounds formed by the interaction of 4-cyanopyridine. N-oxide (4-CPO), a potentially bidentate ligand, with manganese(II), cobalt(II), nickel(II), zinc(II), cadmium(II) and rnercury(II) thiocyanates have been prepared and characterized from their elemental analyses, magnetic susceptibilities, electronic and infrared spectral studies down to 200 cm -1 in the solid state. The compounds isolated are: Mn(4-CPO) 2(NCS) 2, Co(4-CPO) 2(NCS) 2,Ni(4-CPO) 2(NCS) 2,Zn(4-CPO) 2(NCS) 2, Cd(4-CPO)(NCS) 2 and Hg(4-CPO) 2(SCN) 2. It is shown that 4-CPO acts as a terminal N-oxide oxygen bonded monodentate ligand in all the metal(II) thiocyanate complexes studied. Tentative stereochemistries of the complexes in the solid state are discussed. The ligand field parameters 10 Dq, B, β and λ calculated for the manganese(II), cobalt(II) and nickel(II) complexes are consistent with their proposed stereochemistries.

  2. Zinc(II) halide complexes with 2-methoxyaniline ligand: Synthesis, characterization, thermal analyses, crystal structure determination and luminescent properties

    Science.gov (United States)

    Amani, Vahid

    2018-03-01

    Three new mononuclear zinc(II) complexes, [Zn(2-MeO-C6H4NH2)2X2] (X is Cl in 1, Br in 2 and I in 3), were prepared from the reactions of ZnX2 with 2-methoxyaniline (2-MeO-C6H4NH2) ligand in methanol. Suitable crystals of these complexes were obtained for X-ray diffraction measurements by slow evaporation of methanol solution at room temperature. The three complexes were thoroughly characterized by thermogravimetric analysis, elemental analysis (CHNO), spectral methods (IR, UV-Vis, 13C{1H}NMR, 1H NMR and luminescence), and single crystal X-ray diffraction. The X-ray structural analysis indicated that in the structures of these complexes, the zinc(II) cation is four-coordinated in a distorted tetrahedral configuration by two N atoms from two 2-methoxyanyline ligands and two halide anions. Also, in these complexes intermolecular interactions, for example Nsbnd H⋯X hydrogen bonds (in 1-3), Csbnd H⋯X hydrogen bonds (in 3), Csbnd H⋯π interactions (in 1 and 2) and π⋯π interactions (in 3), are effective in the stabilization of the crystal structures. In addition, the luminescence spectra of all complexes in methanolic solution show that the intensity of their emission bands is stronger than that for free 2-methoxyaniline ligand.

  3. Structural, spectral and magnetic studies of two Co(II)-N-heterocyclic diphosphonates based on multinuclear units

    Science.gov (United States)

    Zhao, Chen; Ma, Kui-Rong; Zhang, Yu; Kan, Yu-He; Li, Rong-Qing; Hu, Hua-You

    2016-01-01

    Two examples of Co(II)-N-heterocyclic coordination polymers based on 1-hydroxyethylidenediphosphonic acid (H5L = CH3C(OH)(PO3H2)2), namely 0.5(H3NCH2CH2NH3)·[Co6(Cl2)(H3L)2(H2L)(HL)(2,2‧-bipy)6] 1 and 2(NH4)·[Co3(HL)2(H2O)2(phen)2]·2(H2O) 2, have been solvothermally obtained by introducing the second ligands 2,2‧-bipyridine/1,10-phenanthroline (2,2‧-bipy/phen) and characterized by powder X-ray diffraction (PXRD), elemental analysis, IR, TG-DSC. The single-crystal X-ray diffractions show that compound 1 possesses a 0-D structure with hexa-nuclear cluster [Co6(O-P-O)8] built through single/double O-P-O bridges and compound 2 displays a 1-D ladder-like chain structure with magnetic topology building blocks [Co4(O-P-O)4]n. Then H-bonding and π-π stacking interactions further expand the two low-dimensional structures into three-dimensional supramolecular frameworks. Fluorescent measurements reveal that both the maximum emission peaks of 1-2 are centered at 423 nm, mainly deriving from intraligand π*-π transition state of N-heterocyclic ligand 2,2‧-bipy/phen, respectively. Magnetism data indicate that 1 exhibits antiferromagnetic behavior within hexa-nuclear Co(II) clusters, while 2 shows weak ferromagnetic interactions in 1-D topology Co(II)-chain, showing promising potential as magnetic materials.

  4. Aromatic carboxylate effect on dimensionality of three bis(benzimidazole)-based cobalt(II) coordination polymers: Syntheses, structures and properties

    International Nuclear Information System (INIS)

    Zhang, Ju-Wen; Gong, Chun-Hua; Hou, Li-Li; Tian, Ai-Xiang; Wang, Xiu-Li

    2013-01-01

    Three new metal-organic coordination polymers [Co(4-bbc) 2 (bbbm)] (1), [Co(3,5-pdc)(bbbm)]·2H 2 O (2) and [Co(1,4-ndc)(bbbm)] (3) (4-Hbbc=4-bromobenzoic acid, 3,5-H 2 pdc=3,5-pyridinedicarboxylic acid, 1,4-H 2 ndc=1,4-naphthalenedicarboxylic acid and bbbm=1,1-(1,4-butanediyl)bis-1H-benzimidazole) were hydrothermally synthesized and structurally characterized. Polymer 1 is a 1D chain formed by the bbbm ligands and Co II ions. Polymer 2 exhibits a 2D network with a (3·4·5)(3 2 ·4·5·6 2 ·7 4 ) topology. Polymer 3 possesses a 3D three-fold interpenetrating framework. The versatile structures of title polymers indicate that the aromatic carboxylates have an important influence on the dimensionality of 1–3. Moreover, the thermal stability, electrochemical and luminescent properties of 1–3 were investigated. - graphical abstract: Three bis(benzimidazole)-based cobalt(II) coordination polymers tuned by aromatic carboxylates were hydrothermally synthesized and structurally characterized. The aromatic carboxylates play a key role in the dimensionality of three polymers. The electrochemical and luminescent properties of three polymers were investigated. Display Omitted - Highlights: • Three bis(benzimidazole)-based cobalt(II) coordination polymers tuned by aromatic carboxylates were obtained. • The aromatic carboxylates have an important influence on the dimensionality of three polymers. • The electrochemical and luminescent properties of three polymers were investigated

  5. Impulsively Generated Wave Trains in Coronal Structures. II. Effects of Transverse Structuring on Sausage Waves in Pressurelesss Slabs

    Science.gov (United States)

    Li, Bo; Guo, Ming-Zhe; Yu, Hui; Chen, Shao-Xia

    2018-03-01

    Impulsively generated sausage wave trains in coronal structures are important for interpreting a substantial number of observations of quasi-periodic signals with quasi-periods of order seconds. We have previously shown that the Morlet spectra of these wave trains in coronal tubes depend crucially on the dispersive properties of trapped sausage waves, the existence of cutoff axial wavenumbers, and the monotonicity of the dependence of the axial group speed on the axial wavenumber in particular. This study examines the difference a slab geometry may introduce, for which purpose we conduct a comprehensive eigenmode analysis, both analytically and numerically, on trapped sausage modes in coronal slabs with a considerable number of density profiles. For the profile descriptions examined, coronal slabs can trap sausage waves with longer axial wavelengths, and the group speed approaches the internal Alfvén speed more rapidly at large wavenumbers in the cylindrical case. However, common to both geometries, cutoff wavenumbers exist only when the density profile falls sufficiently rapidly at distances far from coronal structures. Likewise, the monotonicity of the group speed curves depends critically on the profile steepness right at the structure axis. Furthermore, the Morlet spectra of the wave trains are shaped by the group speed curves for coronal slabs and tubes alike. Consequently, we conclude that these spectra have the potential for inferring the subresolution density structuring inside coronal structures, although their detection requires an instrumental cadence of better than ∼1 s.

  6. MIDAS phase II. A program for the modal analysis of structures

    International Nuclear Information System (INIS)

    Durrans, R.F.

    1980-10-01

    The application of Modal Analysis to the experimental characterisation of structures is described. A program MIDAS (Modal Identification for the Dynamic Analysis of Structures) has been developed at B.N.L. to perform this function and this report presents a full description of its use. The structures within the coolant circuits of nuclear reactors must be designed to withstand large flow and acoustic forces. (U.K.)

  7. Piezoelectric Structural Microensor Technology for Extreme Environments (> 1800 F), Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — High temperature piezoelectric crystal (HTPC) sensors are desired for future propulsion component structure health monitoring, operating parameters optimization,...

  8. Structural Health Monitoring with Fiber Bragg Grating and Piezo Arrays, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — IFOS and its research institute collaborator, Washington State University (WSU), have demonstrated feasibility of a structural health monitoring (SHM) system for...

  9. Photo-degradation of CT-DNA with a series of carbothioamide ruthenium (II) complexes - Synthesis and structural analysis

    Science.gov (United States)

    Muthuraj, V.; Umadevi, M.

    2018-04-01

    The present research article is related with the method of preparation, structure and spectroscopic properties of a series of carbothioamide ruthenium (II) complexes with N and S donor ligands namely, 2-((6-chloro-4-oxo-4H-chromen-3-yl)methylene) hydrazine carbothioamide (ClChrTs)/2-((6-methoxy-4-oxo-4H-chromen-3-yl)methylene)hydrazine carbothioamide (MeOChrTS). The synthesized complexes were characterized by several techniques using analytical methods as well as by spectral techniques such as FT-IR, 1HNMR, 13CNMR, ESI mass and thermogravimetry/differential thermal analysis (TG-DTA). The IR spectra shows that the ligand acts as a neutral bidentate with N and S donor atoms. The biological activity of the prepared compounds and metal complexes were tested against cell line of calf-thymus DNA via an intercalation mechanism (MCF-7). In addition, the interaction of Ru(II) complexes and its free ligands with CT-DNA were also investigated by titration with UV-Vis spectra, fluorescence spectra, and Circular dichroism studies. Results suggest that both of the two Ru(II) complexes can bind with calf-thymus DNA via an intercalation mechanism.

  10. Structure-based prediction and identification of 4-epimerization activity of phosphate sugars in class II aldolases.

    Science.gov (United States)

    Lee, Seon-Hwa; Hong, Seung-Hye; An, Jung-Ung; Kim, Kyoung-Rok; Kim, Dong-Eun; Kang, Lin-Woo; Oh, Deok-Kun

    2017-05-16

    Sugar 4-epimerization reactions are important for the production of rare sugars and their derivatives, which have various potential industrial applications. For example, the production of tagatose, a functional sweetener, from fructose by sugar 4-epimerization is currently constrained because a fructose 4-epimerase does not exist in nature. We found that class II D-fructose-1,6-bisphosphate aldolase (FbaA) catalyzed the 4-epimerization of D-fructose-6-phosphate (F6P) to D-tagatose-6-phosphate (T6P) based on the prediction via structural comparisons with epimerase and molecular docking and the identification of the condensed products of C3 sugars. In vivo, the 4-epimerization activity of FbaA is normally repressed. This can be explained by our results showing the catalytic efficiency of D-fructose-6-phosphate kinase for F6P phosphorylation was significantly higher than that of FbaA for F6P epimerization. Here, we identified the epimerization reactions and the responsible catalytic residues through observation of the reactions of FbaA and L-rhamnulose-1-phosphate aldolases (RhaD) variants with substituted catalytic residues using different substrates. Moreover, we obtained detailed potential epimerization reaction mechanism of FbaA and a general epimerization mechanism of the class II aldolases L-fuculose-1-phosphate aldolase, RhaD, and FbaA. Thus, class II aldolases can be used as 4-epimerases for the stereo-selective synthesis of valuable carbohydrates.

  11. Structural dynamics of the MecA-ClpC complex: a type II AAA+ protein unfolding machine.

    Science.gov (United States)

    Liu, Jing; Mei, Ziqing; Li, Ningning; Qi, Yutao; Xu, Yanji; Shi, Yigong; Wang, Feng; Lei, Jianlin; Gao, Ning

    2013-06-14

    The MecA-ClpC complex is a bacterial type II AAA(+) molecular machine responsible for regulated unfolding of substrates, such as transcription factors ComK and ComS, and targeting them to ClpP for degradation. The six subunits of the MecA-ClpC complex form a closed barrel-like structure, featured with three stacked rings and a hollow passage, where substrates are threaded and translocated through successive pores. Although the general concepts of how polypeptides are unfolded and translocated by internal pore loops of AAA(+) proteins have long been conceived, the detailed mechanistic model remains elusive. With cryoelectron microscopy, we captured four different structures of the MecA-ClpC complexes. These complexes differ in the nucleotide binding states of the two AAA(+) rings and therefore might presumably reflect distinctive, representative snapshots from a dynamic unfolding cycle of this hexameric complex. Structural analysis reveals that nucleotide binding and hydrolysis modulate the hexameric complex in a number of ways, including the opening of the N-terminal ring, the axial and radial positions of pore loops, the compactness of the C-terminal ring, as well as the relative rotation between the two nucleotide-binding domain rings. More importantly, our structural and biochemical data indicate there is an active allosteric communication between the two AAA(+) rings and suggest that concerted actions of the two AAA(+) rings are required for the efficiency of the substrate unfolding and translocation. These findings provide important mechanistic insights into the dynamic cycle of the MecA-ClpC unfoldase and especially lay a foundation toward the complete understanding of the structural dynamics of the general type II AAA(+) hexamers.

  12. Crystal structure of dichloridobis(methyl isonicotinate-κNcopper(II

    Directory of Open Access Journals (Sweden)

    Elaheh Ahadi

    2015-05-01

    Full Text Available In the title compound, [CuCl2(C7H7NO22], the square-planar-coordinated CuII ion lies on a centre of symmetry and is bonded to two monodentate methylisonicotinate ligands through their N atoms and by two chloride ligands. The molecules pack in a herringbone pattern. Perpendicular to [100] there are weak intermolecular C—H...Cl and C—H...O contacts. Along [100] there are infinite chains of edge-sharing octahedra linked through the chlorido ligands

  13. A study on the effects of seawater on the durable life of concrete structures(II)

    Energy Technology Data Exchange (ETDEWEB)

    Oh, Byung Hwan; Jang, Bong Suk; Jang, Seung Yeop; Jeon, Se Jin; Yu, Yeong; Park, Dae Gyun; Hyeong, Sang Soo [Seoul National Univ., Seoul (Korea, Republic of)

    1999-02-15

    Recently, large scale concrete structures such as nuclear power plants and offshore structures are actively being built in this country. These structures are subject to heavy attack due to seawater environment. A reasonable consideration for corrosion has not been paid to the structures in the past decades due to insufficient research data and guidelines. The durability is emerging as one of the most important factors. In the design and construction of concrete structures. The purpose of the present study is, therefore, to explore the corrosion mechanism and penetration mechanism of chloride ion, and to establish the evaluation procedure of durability life of concrete structures. In this study, the chloride ion concentration of seawater around our country have been analyzed and the deterioration mechanism of concrete structures have been also analyzed. The penetration mechanism of seawater into the concrete has been also studied. To this end, a comprehensive experimental program has been setup. The major test variables include the type of cement and the type of mineral admixture. The strength test as well as corrosion test have been conducted to explore the effects of chloride ion penetration on the properties of concrete. The corrosion mechanism and the penetration of chloride ion into concrete structures have been studied. These results will allow the estimation of durable life of concrete structures in nuclear power plants. The experimental results and the developed theory in the present study can be efficiently used to analyze the chloride ion penetration and to estimate the durability of concrete structures In nuclear power plants. The present study may also provide strong basis to evaluate the remaining service life of concrete structures in nuclear power plants.

  14. Ultrasound-assisted synthesis of nano-structured Zinc(II)-based metal-organic frameworks as precursors for the synthesis of ZnO nano-structures.

    Science.gov (United States)

    Bigdeli, Fahime; Ghasempour, Hosein; Azhdari Tehrani, Alireza; Morsali, Ali; Hosseini-Monfared, Hassan

    2017-07-01

    A 3D, porous Zn(II)-based metal-organic framework {[Zn 2 (oba) 2 (4-bpmn)]·(DMF) 1.5 } n (TMU-21), (4-bpmn=N,N'-Bis-pyridin-4-ylmethylene-naphtalene-1,5-diamine, H 2 oba=4,4'-oxybis(benzoic acid)) with nano-rods morphology under ultrasonic irradiation at ambient temperature and atmospheric pressure was prepared and characterized by scanning electron microscopy. Sonication time and concentration of initial reagents effects on the size and morphology of nano-structured MOFs were studied. Also {[Zn 2 (oba) 2 (4-bpmn)] (TMU-21) and {[Zn 2 (oba) 2 (4-bpmb)] (TMU-6), 4-bpmb=N,N'-(1,4-phenylene)bis(1-(pyridin-4-yl)methanimine) were easily prepared by mechanochemical synthesis. Nanostructures of Zinc(II) oxide were obtained by calcination of these compounds and their de-solvated analogue as activated MOFs, at 550°C under air atmosphere. As a result of that, different Nanostructures of Zinc(II) oxide were obtained. The ZnO nanoparticles were characterized by powder X-ray diffraction (XRD), scanning electron microscopy (SEM) and FT-IR spectroscopy. Copyright © 2016 Elsevier B.V. All rights reserved.

  15. Electronic Structural Analysis of Copper(II)–TEMPO/ABNO Complexes Provides Evidence for Copper(I)–Oxoammonium Character

    International Nuclear Information System (INIS)

    Walroth, Richard C.; Miles, Kelsey C.; Lukens, James T.; MacMillan, Samantha N.; Stahl, Shannon S.; Lancaster, Kyle M.

    2017-01-01

    Copper/aminoxyl species are proposed as key intermediates in aerobic alcohol oxidation. Several possible electronic structural descriptions of these species are possible, and here we probe this issue by examining four crystallographically characterized Cu/aminoxyl halide complexes by Cu K-edge, Cu L 2,3 - edge, and Cl K-edge X-ray absorption spectroscopy. The mixing coefficients between Cu, aminoxyl, and halide orbitals are determined via these techniques with support from density functional theory. The emergent electronic structure picture reveals that Cu coordination confers appreciable oxoammonium character to the aminoxyl ligand. The computational methodology is extended to one of the putative intermediates invoked in catalytic Cu/aminoxyl-driven alcohol oxidation reactions, with similar findings. On the whole, the results have important implications for the mechanism of alcohol oxidation and the underlying basis for cooperativity in this co- catalyst system.

  16. Multifunctional Pt(II) Reagents: Covalent Modifications of Pt Complexes Enable Diverse Structural Variation and In-Cell Detection.

    Science.gov (United States)

    White, Jonathan D; Haley, Michael M; DeRose, Victoria J

    2016-01-19

    Pt(II)-neutral complex analogous in structure to the aforementioned difunctional azide-Pt(II) reagent. In all cases, significant accumulation of Pt in the nucleolus of cells was observed, in addition to broader localization in the nucleus and cytoplasm of the cell. Using the same strategy of postbinding click modification with fluorescent probes, Pt adducts were detected and roughly quantified on rRNA and tRNA from Pt-treated Saccharomyces cerevisiae; rRNA adducts were found to be relatively long-lived and not targeted for immediate degradation. Finally, the utility and feasibility of the alkyne-appended Pt(II) compound has been further demonstrated with a turn-on fluorophore, dansyl azide, in fluorescent detection of DNA in vitro. In all, these modifications utilizing reactive handles have allowed for the diversification of new Pt reagents, as well as providing cellular localization information on the modified Pt compounds.

  17. Ferromagnetic dinuclear mixed-valence Mn(II)/Mn(III) complexes: building blocks for the higher nuclearity complexes. structure, magnetic properties, and density functional theory calculations.

    Science.gov (United States)

    Hänninen, Mikko M; Välivaara, Juha; Mota, Antonio J; Colacio, Enrique; Lloret, Francesc; Sillanpää, Reijo

    2013-02-18

    A series of six mixed-valence Mn(II)/Mn(III) dinuclear complexes were synthesized and characterized by X-ray diffraction. The reactivity of the complexes was surveyed, and structures of three additional trinuclear mixed-valence Mn(III)/Mn(II)/Mn(III) species were resolved. The magnetic properties of the complexes were studied in detail both experimentally and theoretically. All dinuclear complexes show ferromagnetic intramolecular interactions, which were justified on the basis of the electronic structures of the Mn(II) and Mn(III) ions. The large Mn(II)-O-Mn(III) bond angle and small distortion of the Mn(II) cation from the ideal square pyramidal geometry were shown to enhance the ferromagnetic interactions since these geometrical conditions seem to favor the orthogonal arrangement of the magnetic orbitals.

  18. Other Species in the Aqueous Environment of a Peptide Can Invert its Intrinsic Solvated Polyproline II/Beta Propensity: Implications for Amyloid Formation.

    Science.gov (United States)

    Mirkin, Noemi G; Krimm, Samuel

    2016-02-02

    As we have previously shown, the predominance of the polyproline II conformation in the circular dichroism spectra of aqueous polypeptides is related to its lower energy than that of the beta conformation. In order to test whether this is still the case in the presence of additional components in the medium, we have calculated the energy difference between these two conformations in an alanine-dipeptide/twelve-water system without and with the addition of an HCl molecule. We find in the latter case that the beta conformer is of lower energy than the polyproline II. Energy profiles near the minima in both cases also permit conclusions about the relative entropies of these structures. These results emphasize the importance of considering the peptide-plus-medium state as the relevant entity in determining the structural properties of such systems. Such an inversion could be relevant to the formation of amyloid and could thus lead to new strategies for studying its role in the development of neurodegenerative diseases. This article is protected by copyright. All rights reserved. © 2016 Wiley Periodicals, Inc.

  19. A New Moonquake Catalog from Apollo 17 Seismic Data II: Lunar Surface Gravimeter: Implications of Expanding the Passive Seismic Array

    Science.gov (United States)

    Phillips, D.; Dimech, J. L.; Weber, R. C.

    2017-12-01

    Apollo 17's Lunar Surface Gravimeter (LSG) was deployed on the Moon in 1972, and was originally intended to detect gravitational waves as a confirmation of Einstein's general theory of relativity. Due to a design problem, the instrument did not function as intended. However, remotely-issued reconfiguration commands permitted the instrument to act effectively as a passive seismometer. LSG recorded continuously until Sept. 1977, when all surface data recording was terminated. Because the instrument did not meet its primary science objective, little effort was made to archive the data. Most of it was eventually lost, with the exception of data spanning the period March 1976 until Sept. 1977, and a recent investigation demonstrated that LSG data do contain moonquake signals (Kawamura et al., 2015). The addition of useable seismic data at the Apollo 17 site has important implications for event location schemes, which improve with increasing data coverage. All previous seismic event location attempts were limited to the four stations deployed at the Apollo 12, 14, 15, and 16 sites. Apollo 17 extends the functional aperture of the seismic array significantly to the east, permitting more accurate moonquake locations and improved probing of the lunar interior. Using the standard location technique of linearized arrival time inversion through a known velocity model, Kawamura et al. (2015) used moonquake signals detected in the LSG data to refine location estimates for 49 deep moonquake clusters, and constrained new locations for five previously un-located clusters. Recent efforts of the Apollo Lunar Surface Experiments Package Data Recovery Focus Group have recovered some of the previously lost LSG data, spanning the time period April 2, 1975 to June 30, 1975. In this study, we expand Kawamura's analysis to the newly recovered data, which contain over 200 known seismic signals, including deep moonquakes, shallow moonquakes, and meteorite impacts. We have completed initial

  20. CCDC 1048727: Experimental Crystal Structure Determination : bis(2-(hydroxyimino)propanoato)-tin(ii)

    KAUST Repository

    Khanderi, Jayaprakash; Davaasuren, Bambar; Alshankiti, Buthainah; Rothenberger, Alexander

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  1. CCDC 721713: Experimental Crystal Structure Determination : Dichloro-(ethyl phenylalaninate)-tris(pyridine)-ruthenium(ii)

    KAUST Repository

    Reiner, Thomas; Jantke, Dominik; Miao, Xiao-He; Marziale, Alexander N.; Kiefer, Florian J.; Eppinger, Jö rg

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  2. CCDC 1010350: Experimental Crystal Structure Determination : dichloro-(methylenebis(di-t-butylphosphine))-palladium(ii)

    KAUST Repository

    Roesle, Philipp; Caporaso, Lucia; Schnitte, Manuel; Goldbach, Verena; Cavallo, Luigi; Mecking, Stefan

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  3. CCDC 1048728: Experimental Crystal Structure Determination : ammonium tris(2-(methoxyimino)propanoato)-tin(ii) dihydrate

    KAUST Repository

    Khanderi, Jayaprakash

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  4. CCDC 1048729: Experimental Crystal Structure Determination : bis(2-(hydroxyimino)-3-phenylpropanoato)-tin(ii)

    KAUST Repository

    Khanderi, Jayaprakash

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  5. CCDC 1515632: Experimental Crystal Structure Determination : hexakis(dimethyl sulfoxide)-manganese(ii) tetraiodide

    KAUST Repository

    Haque, M.A.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  6. CCDC 713129: Experimental Crystal Structure Determination : (eta^6^-Benzylammonium)-dichloro-(dimethylsulfoxide-S)-ruthenium(ii) chloride

    KAUST Repository

    Reiner, T.; Waibel, M.; Marziale, Alexander N.; Jantke, Dominik; Kiefer, F.J.; Fassler, T.F.; Eppinger, Jö rg

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  7. Complexes in the Ni2+-imidazole-RN(CH2COO-)2 systems. The crystal structures of tris(imidazole)iminodiacetatonickel(II) monohydrate, hexa(imidazole)nickel(II) bis(N-methyliminodiacetato)nickelate(II) hexahydrate, and tetra(aqua)bis(imidazole)nickel(II) bis(N-benzyliminodiacetato)nickelate(II)

    International Nuclear Information System (INIS)

    Polyakova, I.N.; Sergienko, V.S.; Poznyak, A.L.

    2000-01-01

    Crystals of different compositions, namely, [Ni(Ida)(Im) 3 ] · H 2 O (I), [Ni(Im) 6 ][Ni(Mida) 2 ] · 6H 2 O (II), and [Ni(Im) 2 (H 2 O) 4 ][Ni(Bida) 2 ] (III), have been precipitated from aqueous solutions of the Ni 2+ -Lig 2- Im systems, where Lig 2- is Ida, Mida, and Bida, respectively. The crystal structures of I-III are determined by X-ray diffraction analysis (R = 0.0307, 0.0348, and 0.0302 for 3061, 4706, and 2882 reflections, respectively). Crystals I are built of monomeric mixed-ligand complexes and molecules of crystallization water, which are interlinked by hydrogen bonds into a three-dimensional framework. In II and III, the ligands Lig 2- and Im form charged complexes separately. In II, the cationic and anionic layers of the complexes alternate along the c-axis. Numerous hydrogen bonds involving molecules of crystallization water link the layers into a three-dimensional framework. In III, the cationic and anionic complexes, which serve as proton donors and acceptors, respectively, are bound into layers parallel to the xy plane

  8. Elmo Bumpy Torus proof of principle, Phase II: Title 1 report. Volume IX. Support structure

    International Nuclear Information System (INIS)

    Conlee, J.L.

    1982-01-01

    The EBT-P support structure provides structural support for the 36 mirror coil magnets, magnet protection system, the toroidal vessel, and much of the device ancillary equipment. The structure is comprised of a primary support and a superstructure. The primary support is a reinforced concrete ring located directly inboard of the torus and is supported by nine columns. The toroidal vessel and the mirror coil magnets are cantilevered from the ring with the centerline of the torus located eight feet above the floor. The superstructure is an aluminum truss structure that rests on the concrete ring. The superstructure provides support for the device ancillary equipment. Engineering drawings of the support structure are given

  9. Synthesis and Crystal Structure of Binuclear and Pentanuclear Nickel(II Complexes Containing 4-(salicylaldiminatoantipyrine Schiff base

    Directory of Open Access Journals (Sweden)

    Mohamed N. EL-Kaheli

    2015-11-01

    Full Text Available The new title binuclear Ni (II compound  (1 and the novel pentanuclear Ni (II cluster {[   } (2 are formed from the reaction of an asymmetric Schiff base ligand L (L = 4-(salicylaldiminatoantipyrine with Ni .4  in the former or Ni(ClO42.6H2O in presence of malonate in the later.  Complex (1 consists of ( ]+ cation and one uncoordinated tetraphenylborate anion.  The cation adopts a distorted octahedral arrangement around each metal center.  In the binuclear unit both Ni(II ions are linked through two phenolate (µ2-O oxygen atoms of L, and two oxygen atoms of a  bridging carboxylate group. Each Ni (II coordinates to four oxygen atoms at the basal plane, two oxygen atoms from two bridging phenolate groups, one from pyrazolone ring and the last of an aqua molecule, and at the axial positions to a bridging carboxylate-O atom and an azomethine nitrogen atom.  In the pentanuclear cluster (2 consisting of [ ]+2 cation and two tetraphenylborate anions, the core of the cation is assembled by four [Ni( ] units, linked to the central Ni-ion by two bridging water molecules. The resulting coordination sphere for the external symmetry related nickel ions is a pseudo octahedron.  The central Ni-atom unusually adopts dodecahedron geometry through its coordination to eight bridging water molecules. In complex (1 each Ni-atom is coordinated to one tridentate L ligand and in complex (2 each [Ni ( ] unit is coordinated to two bidentate L ligands.  Inter-and intramolecular hydrogen bonds are present in both crystal structures.

  10. Synthesis, Crystal Structure and Luminescent Property of Cd (II Complex with N-Benzenesulphonyl-L-leucine

    Directory of Open Access Journals (Sweden)

    Xishi Tai

    2012-09-01

    Full Text Available A new trinuclear Cd (II complex [Cd3(L6(2,2-bipyridine3] [L = N-phenylsulfonyl-L-leucinato] has been synthesized and characterized by elemental analysis, IR and X-ray single crystal diffraction analysis. The results show that the complex belongs to the orthorhombic, space group P212121 with a = 16.877(3 Å, b = 22.875(5 Å, c = 29.495(6 Å, α = β = γ = 90°, V = 11387(4 Å3, Z = 4, Dc= 1.416 μg·m−3, μ = 0.737 mm−1, F (000 = 4992, and final R1 = 0.0390, ωR2 = 0.0989. The complex comprises two seven-coordinated Cd (II atoms, with a N2O5 distorted pengonal bipyramidal coordination environment and a six-coordinated Cd (II atom, with a N2O4 distorted octahedral coordination environment. The molecules form one dimensional chain structure by the interaction of bridged carboxylato groups, hydrogen bonds and p-p interaction of 2,2-bipyridine. The luminescent properties of the Cd (II complex and N-Benzenesulphonyl-L-leucine in solid and in CH3OH solution also have been investigated.

  11. Structure-Based Sequence Alignment of the Transmembrane Domains of All Human GPCRs: Phylogenetic, Structural and Functional Implications

    Science.gov (United States)

    Cvicek, Vaclav; Goddard, William A.; Abrol, Ravinder

    2016-01-01

    The understanding of G-protein coupled receptors (GPCRs) is undergoing a revolution due to increased information about their signaling and the experimental determination of structures for more than 25 receptors. The availability of at least one receptor structure for each of the GPCR classes, well separated in sequence space, enables an integrated superfamily-wide analysis to identify signatures involving the role of conserved residues, conserved contacts, and downstream signaling in the context of receptor structures. In this study, we align the transmembrane (TM) domains of all experimental GPCR structures to maximize the conserved inter-helical contacts. The resulting superfamily-wide GpcR Sequence-Structure (GRoSS) alignment of the TM domains for all human GPCR sequences is sufficient to generate a phylogenetic tree that correctly distinguishes all different GPCR classes, suggesting that the class-level differences in the GPCR superfamily are encoded at least partly in the TM domains. The inter-helical contacts conserved across all GPCR classes describe the evolutionarily conserved GPCR structural fold. The corresponding structural alignment of the inactive and active conformations, available for a few GPCRs, identifies activation hot-spot residues in the TM domains that get rewired upon activation. Many GPCR mutations, known to alter receptor signaling and cause disease, are located at these conserved contact and activation hot-spot residue positions. The GRoSS alignment places the chemosensory receptor subfamilies for bitter taste (TAS2R) and pheromones (Vomeronasal, VN1R) in the rhodopsin family, known to contain the chemosensory olfactory receptor subfamily. The GRoSS alignment also enables the quantification of the structural variability in the TM regions of experimental structures, useful for homology modeling and structure prediction of receptors. Furthermore, this alignment identifies structurally and functionally important residues in all human GPCRs

  12. Committee Structure and its Implications for Monetary Policy Decision-making

    NARCIS (Netherlands)

    J.M. Berk (Jan Marc); B.K. Bierut

    2003-01-01

    textabstractWe investigate the implications for the setting of interest rates when monetary policy decisions are taken by a committee, in which a subset of members may meet prior to the voting in the committee and therefore has the possibility to reach consensus ex ante to vote unanimously ex post.

  13. Committee structure and its implications for monetary policy decision-making

    NARCIS (Netherlands)

    Bierut, B.K.; Berk, J.M.

    2003-01-01

    We investigate the implications for the setting of interest rates when monetary policy decisions are taken by a committee, in which a subset of membersmay meet prior to the voting in the committee and therefore has the possibility to reach consensus ex ante to vote unanimously ex post. We allow

  14. A porous cadmium(II) framework. Synthesis, crystal structure, gas adsorption, and fluorescence sensing properties

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Pingping [College of Sciences, Agricultural University of Hebei, Baoding (China)

    2017-05-18

    The Cd{sup II} compound, namely [Cd(Tppa)(SO{sub 4})(H{sub 2}O)]{sub n} (1) [Tppa = tris(4-(pyridyl)phenyl) amine], was synthesized by the reaction of CdSO{sub 4}.8H{sub 2}O and Tppa under solvothermal conditions. Single crystal X-ray diffraction analysis revealed that compound 1 features a 3D porous framework based on 1D inorganic -[Cd-SO{sub 4}-Cd]{sub n}- chains. Topological analysis reveals that compound 1 represents a trinodal (3,4,6)-connected topological network with the point symbol of {6.7"2}{sub 2}{6"4.7.10}{6"4.7"5.8"4.10"2}. Gas adsorption properties investigations indicate that compound 1 exhibits moderate adsorption capacities for light hydrocarbons at room temperature. Luminescence property studies revealed that this Cd{sup II} compound exhibits high fluorescence sensitivity for sensing of CS{sub 2} molecule. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  15. NMR structures of anti-HIV D-peptides derived from the N-terminus of viral chemokine vMIP-II

    International Nuclear Information System (INIS)

    Mori, Mayuko; Liu Dongxiang; Kumar, Santosh; Huang Ziwei

    2005-01-01

    The viral macrophage inflammatory protein-II (vMIP-II) encoded by Kaposi's sarcoma-associated herpesvirus has unique biological activities in that it blocks the cell entry by several different human immunodeficiency virus type 1 (HIV-1) strains via chemokine receptors including CXCR4 and CCR5. In this paper, we report the solution structure of all-D-amino acid peptides derived from the N-terminus of vMIP-II, which have been shown to have strong CXCR4 binding activity and potently inhibit HIV-1 entry via CXCR4, by using long mixing time two-dimensional nuclear Overhauser enhancement spectroscopy experiments. Both of all-D-peptides vMIP-II (1-10) and vMIP-II (1-21), which are designated as DV3 and DV1, respectively, have higher CXCR4 binding ability than their L-peptide counterparts. They are partially structured in aqueous solution, displaying a turn-like structure over residues 5-8. The small temperature coefficients of His-6 amide proton for both peptides also suggest the formation of a small hydrophobic pocket centered on His-6. The structural features of DV3 are very similar to the reported solution structure of all-L-peptide vMIP-II (1-10) [M.P. Crump, E. Elisseeva, J. Gong, I. Clark-Lewis, B.D. Sykes, Structure/function of human herpesvirus-8 MIP-II (1-71) and the antagonist N-terminal segment (1-10), FEBS Lett. 489 (2001) 171], which is consistent with the notion that D- and L-enantiomeric peptides can adopt mirror image conformations. The NMR structures of the D-peptides provide a structural basis to understand their mechanism of action and design new peptidomimetic analogs to further explore the structure-activity relationship of D-peptide ligand binding to CXCR4

  16. Synthesis, crystal structures and luminescent properties of zinc(II) metal–organic frameworks constructed from terpyridyl derivative ligand

    International Nuclear Information System (INIS)

    Yang, Xiao-Le; Shangguan, Yi-Qing; Hu, Huai-Ming; Xu, Bing; Wang, Bao-Cheng; Xie, Juan; Yuan, Fei; Yang, Meng-Lin; Dong, Fa-Xin; Xue, Gang-Lin

    2014-01-01

    Five zinc(II) metal–organic frameworks, [Zn 3 (344-pytpy) 2 Cl 6 ] n ·n(H 2 O) (1), [Zn(344-pytpy)(ox)] n (2), [Zn 2 (344-pytpy)(bdc) 2 ] n ·1.5n(H 2 O) (3), [Zn 2 (344-pytpy) 2 (sfdb) 2 ] n ·1.5n(H 2 O) (4) and [Zn 3 (344-pytpy) 2 (btc) 2 ] n ·2n(H 2 O) (5), (344-pytpy=4′-(3-pyridyl)-4,2′:6′,4″-terpyridine, H 2 ox=oxalic acid, H 2 bdc=1,4-benzenedi-carboxylic acid, H 2 sfdb=4,4′-sulfonyldibenzoic acid and H 3 btc=1,3,5-benzene-tricarboxylic acid) have been prepared by hydrothermal reactions. Compound 1 is a 1D chain structure, in which 344-pytpy ligand links three Zn II centers through three of terminal N-donors. Compound 2 is a 4-connected 3D framework with the dia topological net and the Schläfli symbol of 6 6 . Compound 3 displays a unusual 3-fold interpenetrating 3D coordination network which exhibits a new intriguing (3,3,4)-connected topological net with the Schläfli symbol of (4.8 2 )(4.8 5 )(8 3 ). Compound 4 features a two-fold interpenetrating 4-connected 2D framework with the sql topological net and the Schläfli symbol of (4 4 .6 2 ). Compound 5 is a new self-interpenetrating (3,3,4,4)-connected topological net with the Schläfli symbol of (6.8 2 ) 2 (6 2 .8 2 .10.12)(6 2 .8 3 .10) 2 (6 2 .8) 2 . The luminescence properties of 1–5 have been investigated by emission spectra and they possess great thermal stabilities which can be stable up to around 400 °C. - Graphical abstract: Five new Zn(II) metal–organic frameworks based on dicarboxylate and terpyridyl derivative ligands have been synthesized by hydrothermal reactions, giving networks from 1D to 3D structures. The thermal stability and luminescent property have been investigated. - Highlights: • Five zinc(II) metal–organic frameworks have been prepared under hydrothermal conditions. • Their crystal and topological structures have been investigated. • The luminescent properties have been investigated. • They possess great thermal stabilities which can be stable up to

  17. Histofluorescent labelling of catecholaminergic structures in rotifers (Aschelminthes). II. Males of Brachionus plicatilis and structures from sectioned females.

    Science.gov (United States)

    Keshmirian, J; Nogrady, T

    1988-01-01

    1. Catecholaminergic structures in the male Brachionus plicatilis were investigated, using aqueous dansylpropranolol as fluorescent label of neurotransmitter receptors. 2. All major organs of the male are innervated by catecholaminergic systems, that may also be involved in the regulation of copulatory behavior. 3. Cryostat-sectioned preparations of the female B. plicatilis were also investigated. They provided additional information to findings on whole animals reported in our previous paper (Keshmirian and Nogrady 1987 a).

  18. Molecular, crystal, and electronic structure of the cobalt(II) complex with 10-(2-benzothiazolylazo)-9-phenanthrol

    Energy Technology Data Exchange (ETDEWEB)

    Linko, R. V., E-mail: rlinko@mail.ru [Peoples' Friendship University of Russia (Russian Federation); Sokol, V. I. [Russian Academy of Sciences, Kurnakov Institute of General and Inorganic Chemistry (Russian Federation); Polyanskaya, N. A.; Ryabov, M. A.; Strashnov, P. V.; Davydov, V. V. [Peoples' Friendship University of Russia (Russian Federation); Sergienko, V. S. [Russian Academy of Sciences, Kurnakov Institute of General and Inorganic Chemistry (Russian Federation)

    2013-05-15

    The reaction of 10-(2-benzothiazolylazo)-9-phenanthrol (HL) with cobalt(II) acetate gives the coordination compound [CoL{sub 2}] {center_dot} CHCl{sub 3} (I). The molecular and crystal structure of I is determined by X-ray diffraction. The coordination polyhedron of the Co atom in complex I is an octahedron. The anion L acts as a tridentate chelating ligand and is coordinated to the Co atom through the phenanthrenequinone O1 atom and the benzothiazole N1 atom of the moieties L and the N3 atom of the azo group to form two five-membered metallocycles. The molecular and electronic structures of the compounds HL, L, and CoL{sub 2} are studied at the density functional theory level. The results of the quantum-chemical calculations are in good agreement with the values determined by X-ray diffraction.

  19. Molecular, crystal, and electronic structure of the cobalt(II) complex with 10-(2-benzothiazolylazo)-9-phenanthrol

    International Nuclear Information System (INIS)

    Linko, R. V.; Sokol, V. I.; Polyanskaya, N. A.; Ryabov, M. A.; Strashnov, P. V.; Davydov, V. V.; Sergienko, V. S.

    2013-01-01

    The reaction of 10-(2-benzothiazolylazo)-9-phenanthrol (HL) with cobalt(II) acetate gives the coordination compound [CoL 2 ] · CHCl 3 (I). The molecular and crystal structure of I is determined by X-ray diffraction. The coordination polyhedron of the Co atom in complex I is an octahedron. The anion L acts as a tridentate chelating ligand and is coordinated to the Co atom through the phenanthrenequinone O1 atom and the benzothiazole N1 atom of the moieties L and the N3 atom of the azo group to form two five-membered metallocycles. The molecular and electronic structures of the compounds HL, L, and CoL 2 are studied at the density functional theory level. The results of the quantum-chemical calculations are in good agreement with the values determined by X-ray diffraction.

  20. Ru(II)-polypyridyl surface functionalised gold nanoparticles as DNA targeting supramolecular structures and luminescent cellular imaging agents.

    Science.gov (United States)

    Martínez-Calvo, Miguel; Orange, Kim N; Elmes, Robert B P; la Cour Poulsen, Bjørn; Williams, D Clive; Gunnlaugsson, Thorfinnur

    2016-01-07

    The development of Ru(II) functionalized gold nanoparticles 1–3·AuNP is described. These systems were found to be mono-disperse with a hydrodynamic radius of ca. 15 nm in water but gave rise to the formation of higher order structures in buffered solution. The interaction of 1–3·AuNP with DNA was also studied by spectroscopic and microscopic methods and suggested the formation of large self-assembly structures in solution. The uptake of 1–3·AuNP by cancer cells was studied using both confocal fluorescence as well as transmission electron microscopy (TEM), with the aim of investigating their potential as tools for cellular biology. These systems displaying a non-toxic profile with favourable photophysical properties may have application across various biological fields including diagnostics and therapeutics.

  1. Synthesis, Crystal Structure, and Luminescence Properties of a New Calcium(II Coordination Polymer Based on L-Malic Acid

    Directory of Open Access Journals (Sweden)

    Duraisamy Senthil Raja

    2013-01-01

    Full Text Available A new calcium coordination polymer [Ca(HL-MA]n (H3L-MA = L-malic acid has been solvothermally synthesized. The structure of the newly synthesized complex has been determined by single-crystal X-ray diffraction analysis and further characterized by elemental analysis, reflectance UV-Vis & IR spectra, powder X-ray diffraction (PXRD, and thermogravimetric analysis (TGA. The single crystal structure analysis showed that the complex forms three-dimensional framework. The new Ca(II complex has displayed very high thermal stability which was inferred from TGA and PXRD results. As far as the optical property of the new complex is concerned, the complex emitted its own characteristic sensitized luminescence.

  2. Information Management of a Structured Admissions Interview Process in a Medical College with an Apple II System

    Science.gov (United States)

    O'Reilly, Robert; Fedorko, Steve; Nicholson, Nigel

    1983-01-01

    This paper describes a structured interview process for medical school admissions supported by an Apple II computer system which provides feedback to interviewers and the College admissions committee. Presented are the rationale for the system, the preliminary results of analysis of some of the interview data, and a brief description of the computer program and output. The present data show that the structured interview yields very high interrater reliability coefficients, is acceptable to the medical school faculty, and results in quantitative data useful in the admission process. The system continues in development at this time, a second year of data will be shortly available, and further refinements are being made to the computer program to enhance its utilization and exportability.

  3. Structural organization of intercellular channels II. Amino terminal domain of the connexins: sequence, functional roles, and structure.

    Science.gov (United States)

    Beyer, Eric C; Lipkind, Gregory M; Kyle, John W; Berthoud, Viviana M

    2012-08-01

    The amino terminal domain (NT) of the connexins consists of their first 22-23 amino acids. Site-directed mutagenesis studies have demonstrated that NT amino acids are determinants of gap junction channel properties including unitary conductance, permeability/selectivity, and gating in response to transjunctional voltage. The importance of this region has also been emphasized by the identification of multiple disease-associated connexin mutants affecting amino acid residues in the NT region. The first part of the NT is α-helical. The structure of the Cx26 gap junction channel shows that the NT α-helix localizes within the channel, and lines the wall of the pore. Interactions of the amino acid residues in the NT with those in the transmembrane helices may be critical for holding the channel open. The predicted sites of these interactions and the applicability of the Cx26 structure to the NT of other connexins are considered. This article is part of a Special Issue entitled: The Communicating junctions, composition, structure and characteristics. Copyright © 2011. Published by Elsevier B.V.

  4. Zn(II) coordination polymers with flexible V-shaped dicarboxylate ligand: Syntheses, helical structures and properties

    Energy Technology Data Exchange (ETDEWEB)

    Li, Lin [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Liu, Chong-Bo, E-mail: cbliu@nchu.edu.cn [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Yang, Gao-Shan [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Xiong, Zhi-Qiang [Center for Analysis and Testing, Nanchang Hangkong University, Nanchang 330063 (China); Liu, Hong [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Wen, Hui-Liang [State Key Laboratory of Food Science and Technology, Nanchang University, Nanchang 330047 (China)

    2015-11-15

    Hydrothermal reactions of 2,2′-[hexafluoroisopropylidenebis(p-phenyleneoxy)]diacetic acid (H{sub 2}L) and zinc ions in the presence of N-donor ancillary ligands afford four novel coordination polymers, namely, [Zn{sub 2}(μ{sub 2}-OH)(μ{sub 4}-O){sub 0.5}(L)]·0.5H{sub 2}O (1), [Zn(L)(2,2′-bipy)(H{sub 2}O)] (2), [Zn{sub 3}(L){sub 3}(phen){sub 2}]·H{sub 2}O (3) and [Zn{sub 2}(L){sub 2}(4,4′-bipy)] (4) (2,2′-bipy=2,2′-bipyridine; 4,4′-bipy=4,4′-bipyridine; phen=1,10-phenanthroline). Their structures have been determined by single-crystal X-ray diffraction analyses, elemental analyses, IR spectra, powder X-ray diffraction (PXRD), and thermogravimetric (TG) analyses. Complex 1 shows a 3-D clover framework consisting of [Zn{sub 4}(µ{sub 4}-O)(µ{sub 2}-OH){sub 2}]{sup 4+} clusters, and exhibits a novel (3,8)-connected topological net with the Schläfli symbol of {3·4·5}{sub 2}{3"4·4"4·5"2·6"6·7"1"0·8"2}, and contains double-stranded and two kinds of meso-helices. 2 displays a helical chain structure, which is further extended via hydrogen bonds into a 3-D supramolecular structure with meso-helix chains. 3 displays a 2-D {4"4·6"2} parallelogram structure, which is further extended via hydrogen bonds into a 3-D supramolecular structure with single-stranded helical chains. 4 shows a 2-D {4"4·6"2} square structure with left- and right-handed helical chains. Moreover, the luminescent properties of 1–4 have been investigated. - Graphical abstract: Four new Zn(II) coordination polymers with helical structures based on flexible V-shaped dicarboxylate ligand have been synthesized and structurally characterized. Photoluminescent properties have been investigated. - Highlights: • Four novel Zn(II) coordination polymers with V-shaped ligand were characterized. • Complexes 1–4 show diverse intriguing helical characters. • Fluorescence properties of complexes 1–4 were investigated.

  5. Influence of post-deposition annealing on structural, morphological and optical properties of copper (II) acetylacetonate thin films.

    Science.gov (United States)

    Abdel-Khalek, H; El-Samahi, M I; El-Mahalawy, Ahmed M

    2018-05-21

    In this study, the effect of thermal annealing under vacuum conditions on structural, morphological and optical properties of thermally evaporated copper (II) acetylacetonate, cu(acac) 2 , thin films were investigated. The copper (II) acetylacetonate thin films were deposited using thermal evaporation technique at vacuum pressure ~1 × 10 -5  mbar. The deposited films were thermally annealed at 323, 373, 423, and 473 K for 2 h in vacuum. The thermogravimetric analysis of cu(acac) 2 powder indicated a thermal stability of cu(acac) 2 up to 423 K. The effects of thermal annealing on the structural properties of cu(acac) 2 were evaluated employing X-ray diffraction method and the analysis showed a polycrystalline nature of the as-deposited and annealed films with a preferred orientation in [1¯01] direction. Fourier transformation infrared (FTIR) technique was used to negate the decomposition of copper (II) acetylacetonate during preparation or/and annealing up to 423 K. The surface morphology of the prepared films was characterized by means of field emission scanning electron microscopy (FESEM). A significant enhancement of the morphological properties of cu(acac) 2 thin films was obtained till the annealing temperature reaches 423 K. The variation of optical constants that estimated from spectrophotometric measurements of the prepared thin films was investigated as a function of annealing temperature. The annealing process presented significantly impacted the nonlinear optical properties such as third-order optical susceptibility χ (3) and nonlinear refractive index n 2 of cu(acac) 2 thin films. Copyright © 2018 Elsevier B.V. All rights reserved.

  6. Structural characterization and Hirshfeld surface analysis of a CoII complex with imidazo[1,2-a]pyridine

    Directory of Open Access Journals (Sweden)

    Saikat Kumar Seth

    2018-05-01

    Full Text Available A new mononuclear tetrahedral CoII complex, dichloridobis(imidazo[1,2-a]pyridine-κN1cobalt(II, [CoCl2(C7H6N22], has been synthesized using a bioactive imidazopyridine ligand. X-ray crystallography reveals that the solid-state structure of the title complex exhibits both C—H...Cl and π–π stacking interactions in building supramolecular assemblies. Indeed, the molecules are linked by C—H...Cl interactions into a two-dimensional framework, with finite zero-dimensional dimeric units as building blocks, whereas π–π stacking plays a crucial role in building a supramolecular layered network. An exhaustive investigation of the diverse intermolecular interactions via Hirshfeld surface analysis enables contributions to the crystal packing of the title complex to be quantified. The fingerprint plots associated with the Hirshfeld surface clearly display each significant interaction involved in the structure, by quantifying them in an effective visual manner.

  7. Crystal and Molecular Structure of Bis(2,2-diphenyl-N-(di-n-propylcarbamothioyl acetamidocopper(II Complex

    Directory of Open Access Journals (Sweden)

    Hakan Arslan

    2011-01-01

    Full Text Available Bis(2,2-diphenyl-N-(di-n-propylcarbamothioyl acetamidocopper(II complex has been synthesized and characterized by elemental analysis and FT-IR spectroscopy. The crystal and molecular structure of the title compound has been determined from single crystal X-ray diffraction data. It crystallizes in the triclinic space group P-1, with a = 13.046(2 Å, b = 13.135(2 Å, c = 13.179(2 Å, α= 67.083(4°, β= 67.968(4°, γ = 84.756(4° and Dcalc =1.330 g/cm3 for Z = 2. The crystal structure confirms that the complex is a mononuclear copper(II complex and the 2,2-diphenyl-N-(di-n-propyl-carbamothioylacetamide ligand is a bidentate chelating ligand, coordinating to the copper atom through the thiocarbonyl and carbonyl groups. This coordination has a slightly distorted square-planar geometry (O1-Cu1-O2: 86.48(11°, O1-Cu1-S1: 93.85(9°, O2-Cu1-S2: 94.20(9° and S1-Cu1-S2: 91.21(4°. The title molecule shows a cis-arrangement and C–O, C–S and C–N bond lengths of the complex suggest considerable electronic delocalization in the chelate rings.

  8. Lightweight Hybrid Ablator Incorporating Aerogel-Filled Open-Cell Foam Structural Insulator, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — In previous work for NASA and DoD, Ultramet developed lightweight open-cell foam insulators composed of a carbon or ceramic structural foam skeleton filled with a...

  9. Structured Observation of School Administrator Work Activities: Methodological Limitations and Recommendations for Research, Part II.

    Science.gov (United States)

    Pitner, Nancy J.; Russell, James S.

    1986-01-01

    This paper critically reviews administrator work activity studies which follow the research of Henry Mintzberg. It discusses directions for future research using qualitative and quantitative methods and discourages research that relies solely on Mintzberg's structure. (Author/JAZ)

  10. Automated Design and Analysis Tool for CLV/CEV Composite and Metallic Structural Components, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — The innovation of the proposed effort is a unique automated process for the analysis, design, and sizing of CLV/CEV composite and metallic structures. This developed...

  11. Adaptive pressure-controlled cellular structures for shape morphing: II. Numerical and experimental validation

    International Nuclear Information System (INIS)

    Luo, Quantian; Tong, Liyong

    2013-01-01

    This part presents finite element analysis to verify the present formulations on mechanics of the pressurized cellular structures derived in Part I and experimental testing for a pressurized cellular actuator to demonstrate feasibility and realization of the proposed pressurized cellular structures. Linear and nonlinear finite element analyses are implemented in a commercial finite element analysis package and the numerical results are compared with those of the novel formulations given in Part I. A pressurized cellular structure specimen with 3 cells is fabricated and tested. The fabricated 3-cell cellular structure is capable of yielding a free actuation strain of around 24%. The measured pressure-induced displacement and blocking force compare favorably with the numerical results predicted by the finite element analysis and analytical formulations. (paper)

  12. TRUSSELATOR - On-Orbit Fabrication of High Performance Support Structures for Solar Arrays, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — The Trusselator technology will enable on-orbit fabrication of support structures for high-power solar arrays and large antennas, achieving order-of-magnitude...

  13. Development of soil-structure interaction analysis method (II) - Volume 1

    International Nuclear Information System (INIS)

    Chang, S. P.; Ko, H. M.; Park, H. K. and others

    1994-02-01

    This project includes following six items : free field analysis for the determination of site input motions, impedance analysis which simplifies the effects of soil-structure interaction by using lumped parameters, soil-structure interaction analysis including the material nonlinearity of soil depending on the level of strains, strong geometric nonlinearity due to the uplifting of the base, seismic analysis of underground structure such as varied pipes, seismic analysis of liquid storage tanks. Each item contains following contents respectively : state-of-the-art review on each item and data base construction on the past researches, theoretical review on the technology of soil-structure interaction analysis, proposing preferable technology and estimating the domestic applicability, proposing guidelines for evaluation of safety and analysis scheme

  14. Structural archetypes in nickel(II) hybrid vanadates. Towards a directed hydrothermal synthesis

    International Nuclear Information System (INIS)

    Luis, R. Fernandez de; Urtiaga, M.K.; Mesa, J.L.; Rojo, T.; Arriortua, M.I.

    2009-01-01

    In the present work, we relate the modifications of the initial synthesis parameters (pH value, stoichiometry and concentration) with the different structural archetypes obtained in the {Ni/Bpy/VO} and {Ni/Bpe/VO} systems (4,4'-bipyridine (Bpy), 1,2-di(4-pyridyl) ethylene (Bpe)). The vanadium coordination is partially controlled by the hydrothermal synthesis conditions, and the final crystal structures depend on the synergetic interaction between the metal-organic subnets and the vanadium oxide subunits.

  15. Crystal structure of hexakis(dimethyl sulfoxide-κO)manganese(II) tetraiodide

    KAUST Repository

    Haque, Mohammed

    2016-11-15

    The title salt, [Mn(C2H6OS)6]I4, is made up from discrete [Mn(DMSO)6]2+ (DMSO is dimethyl sulfoxide) units connected through non-classical hydrogen bonds to linear I4 2- tetraiodide anions. The MnII ion in the cation, situated on a position with site symmetry -3., is octahedrally coordinated by O atoms of the DMSO molecule with an Mn - O distance of 2.1808(12)Å. The I4 2- anion contains a neutral I2 molecule weakly coordinated by two iodide ions, forming a linear centrosymmetric tetraiodide anion. The title compound is isotypic with the Co, Ni, Cu, and Zn analogues.

  16. Crystal structure of hexakis(dimethyl sulfoxide-κO)manganese(II) tetraiodide

    KAUST Repository

    Haque, Mohammed; Davaasuren, Bambar; Rothenberger, Alexander; Wu, Tao

    2016-01-01

    The title salt, [Mn(C2H6OS)6]I4, is made up from discrete [Mn(DMSO)6]2+ (DMSO is dimethyl sulfoxide) units connected through non-classical hydrogen bonds to linear I4 2- tetraiodide anions. The MnII ion in the cation, situated on a position with site symmetry -3., is octahedrally coordinated by O atoms of the DMSO molecule with an Mn - O distance of 2.1808(12)Å. The I4 2- anion contains a neutral I2 molecule weakly coordinated by two iodide ions, forming a linear centrosymmetric tetraiodide anion. The title compound is isotypic with the Co, Ni, Cu, and Zn analogues.

  17. Structural properties and spatial ordering in multilayered ZnMgTe/ZnSe type-II quantum dot structures

    International Nuclear Information System (INIS)

    Manna, U.; Noyan, I. C.; Neumark, G. F.; Zhang, Q.; Moug, R.; Salakhutdinov, I. F.; Dunn, K. A.; Novak, S. W.; Tamargo, M. C.; Kuskovsky, I. L.

    2012-01-01

    We report the structural properties and spatial ordering of multilayer ZnMgTe quantum dots (QDs) embedded in ZnSe, where sub-monolayer quantities of Mg were introduced periodically during growth in order to reduce the valence band offset of ZnTe QDs. The periodicity, period dispersion, individual layer thickness, and the composition of the multilayer structures were determined by comparing the experimental high resolution x-ray diffraction (HRXRD) spectra to simulated ones for the allowed (004) and quasi-forbidden (002) reflections in combination with transmission electron microscopy (TEM) results. Secondary ion mass spectroscopy (SIMS) profiles confirmed the incorporation of Mg inside the QD layers, and the HRXRD analysis revealed that there is approximately 32% Mg in the ZnMgTe QDs. The presence of Mg contributes to higher scattering intensity of the HRXRD, leading to the observation of higher order superlattice peaks in both the (004) and (002) reflections. The distribution of scattered intensity in the reciprocal space map (RSM) shows that the diffuse scattered intensity is elongated along the q x axis, indicating a vertical correlation of the dots, which is found to be less defined for the sample with larger periodicity. The diffuse scattered intensity is also found to be weakly correlated along the q z direction indicating a weak lateral correlation of the dots.

  18. Restricted N-glycan conformational space in the PDB and its implication in glycan structure modeling.

    Science.gov (United States)

    Jo, Sunhwan; Lee, Hui Sun; Skolnick, Jeffrey; Im, Wonpil

    2013-01-01

    Understanding glycan structure and dynamics is central to understanding protein-carbohydrate recognition and its role in protein-protein interactions. Given the difficulties in obtaining the glycan's crystal structure in glycoconjugates due to its flexibility and heterogeneity, computational modeling could play an important role in providing glycosylated protein structure models. To address if glycan structures available in the PDB can be used as templates or fragments for glycan modeling, we present a survey of the N-glycan structures of 35 different sequences in the PDB. Our statistical analysis shows that the N-glycan structures found on homologous glycoproteins are significantly conserved compared to the random background, suggesting that N-glycan chains can be confidently modeled with template glycan structures whose parent glycoproteins share sequence similarity. On the other hand, N-glycan structures found on non-homologous glycoproteins do not show significant global structural similarity. Nonetheless, the internal substructures of these N-glycans, particularly, the substructures that are closer to the protein, show significantly similar structures, suggesting that such substructures can be used as fragments in glycan modeling. Increased interactions with protein might be responsible for the restricted conformational space of N-glycan chains. Our results suggest that structure prediction/modeling of N-glycans of glycoconjugates using structure database could be effective and different modeling approaches would be needed depending on the availability of template structures.

  19. Restricted N-glycan conformational space in the PDB and its implication in glycan structure modeling.

    Directory of Open Access Journals (Sweden)

    Sunhwan Jo

    Full Text Available Understanding glycan structure and dynamics is central to understanding protein-carbohydrate recognition and its role in protein-protein interactions. Given the difficulties in obtaining the glycan's crystal structure in glycoconjugates due to its flexibility and heterogeneity, computational modeling could play an important role in providing glycosylated protein structure models. To address if glycan structures available in the PDB can be used as templates or fragments for glycan modeling, we present a survey of the N-glycan structures of 35 different sequences in the PDB. Our statistical analysis shows that the N-glycan structures found on homologous glycoproteins are significantly conserved compared to the random background, suggesting that N-glycan chains can be confidently modeled with template glycan structures whose parent glycoproteins share sequence similarity. On the other hand, N-glycan structures found on non-homologous glycoproteins do not show significant global structural similarity. Nonetheless, the internal substructures of these N-glycans, particularly, the substructures that are closer to the protein, show significantly similar structures, suggesting that such substructures can be used as fragments in glycan modeling. Increased interactions with protein might be responsible for the restricted conformational space of N-glycan chains. Our results suggest that structure prediction/modeling of N-glycans of glycoconjugates using structure database could be effective and different modeling approaches would be needed depending on the availability of template structures.

  20. STRUCTURE IN THE 3D GALAXY DISTRIBUTION. II. VOIDS AND WATERSHEDS OF LOCAL MAXIMA AND MINIMA

    International Nuclear Information System (INIS)

    Way, M. J.; Gazis, P. R.; Scargle, Jeffrey D.

    2015-01-01

    The major uncertainties in studies of the multi-scale structure of the universe arise not from observational errors but from the variety of legitimate definitions and detection methods for individual structures. To facilitate the study of these methodological dependencies, we have carried out 12 different analyses defining structures in various ways. This has been done in a purely geometrical way by utilizing the HOP algorithm as a unique parameter-free method of assigning groups of galaxies to local density maxima or minima. From three density estimation techniques (smoothing kernels, Bayesian blocks, and self-organizing maps) applied to three data sets (the Sloan Digital Sky Survey Data Release 7, the Millennium simulation, and randomly distributed points) we tabulate information that can be used to construct catalogs of structures connected to local density maxima and minima. We also introduce a void finder that utilizes a method to assemble Delaunay tetrahedra into connected structures and characterizes regions empty of galaxies in the source catalog

  1. Variation of fibrinogen oligosaccharide structure in the acute phase response: Possible haemorrhagic implications

    Directory of Open Access Journals (Sweden)

    Stephen O. Brennan

    2015-06-01

    Conclusions and implications: The failure of incorporation Gal excludes the possibility of the hepatic NAcNeu Gal transferase capping the oligosaccharides with sialic acid. This has two desirable haemostatic outcomes: fibrin monomers will polymerise and form clots more rapidly, and two galactose residues can never be exposed diminishing uptake of the protein by the asialoglycoprotein receptor and ramping up concentration at a time of challenge.

  2. Synthesis, crystal structure and excellent photoluminescence properties of copper (II and cobalt (II complexes with Bis(1[(4-butylphenylimino]methyl naphthalen-2-ol Schiff base

    Directory of Open Access Journals (Sweden)

    V.B. Nagaveni

    2018-03-01

    Full Text Available Copper (II and Cobalt (II metal complexes (4a- and 4b-complexes using Schiff base ligand 1-[(4-butylphenylimino]methyl naphthalen-2-ol (3 have been synthesized. The single crystals of Copper (II and Cobalt (II complex phosphors were grown and characterized by Fourier-Transform Infrared (FT-IR, single crystal X-ray diffraction (XRD, SEM (Scanning Electron Microscope and EDS (Energy Dispersive X-ray spectroscopy. Photoluminescence study of the phosphors revealed the presence of excitation peaks at 333 nm and 360 nm for 4a-complex (λemi = 495 nm and excitation peaks at 300 nm and 360 nm for 4b-complex (λemi = 496 nm. The calculated CCT values of the complexes pointed out that these materials can be used to obtain cold white light from the light emitting devices. Diffuse reflectance spectra (DRS showed the measured band gap energies of 1.78 eV and 1.44 eV for Cu (II and Co (II complexes, respectively. It is concluded that the 4a- and 4b-complexes become white and blue green light emitting diodes respectively and will be useful in the development of strong electroluminescent materials. Keywords: 1[(4-butylphenylimino]methylnaphthalen-2-ol, Schiff base, Cu (II and Co (IIcomplex, Photoluminescence, Single crystal XRD, OLED

  3. A macrocyclic ligand as receptor and Zn(II)-complex receptor for anions in water: binding properties and crystal structures.

    Science.gov (United States)

    Ambrosi, Gianluca; Formica, Mauro; Fusi, Vieri; Giorgi, Luca; Macedi, Eleonora; Micheloni, Mauro; Paoli, Paola; Pontellini, Roberto; Rossi, Patrizia

    2011-02-01

    Binding properties of 24,29-dimethyl-6,7,15,16-tetraoxotetracyclo[19.5.5.0(5,8).0(14,17)]-1,4,9,13,18,21,24,29-octaazaenatriaconta-Δ(5,8),Δ(14,17)-diene ligand L towards Zn(II) and anions, such as the halide series and inorganic oxoanions (phosphate (Pi), sulfate, pyrophosphate (PPi), and others), were investigated in aqueous solution; in addition, the Zn(II)/L system was tested as a metal-ion-based receptor for the halide series. Ligand L is a cryptand receptor incorporating two squaramide functions in an over-structured chain that connects two opposite nitrogen atoms of the Me(2)[12]aneN(4) polyaza macrocyclic base. It binds Zn(II) to form mononuclear species in which the metal ion, coordinated by the Me(2)[12]aneN(4) moiety, lodges inside the three-dimensional cavity. Zn(II)-containing species are able to bind chloride and fluoride at the physiologically important pH value of 7.4; the anion is coordinated to the metal center but the squaramide units play the key role in stabilizing the anion through a hydrogen-bonding network; two crystal structures reported here clearly show this aspect. Free L is able to bind fluoride, chloride, bromide, sulfate, Pi, and PPi in aqueous solution. The halides are bound at acidic pH, whereas the oxoanions are bound in a wide range of pH values ranging from acidic to basic. The cryptand cavity, abundant in hydrogen-bonding sites at all pH values, allows excellent selectivity towards Pi to be achieved mainly at physiological pH 7.4. By joining amine and squaramide moieties and using this preorganized topology, it was possible, with preservation of the solubility of the receptor, to achieve a very wide pH range in which oxoanions can be bound. The good selectivity towards Pi allows its discrimination in a manner not easily obtainable with nonmetallic systems in aqueous environment. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Group Lifting Structures For Multirate Filter Banks, II: Linear Phase Filter Banks

    Energy Technology Data Exchange (ETDEWEB)

    Brislawn, Christopher M [Los Alamos National Laboratory

    2008-01-01

    The theory of group lifting structures is applied to linear phase lifting factorizations for the two nontrivial classes of two-channel linear phase perfect reconstruction filter banks, the whole-and half-sample symmetric classes. Group lifting structures defined for the reversible and irreversible classes of whole-and half-sample symmetric filter banks are shown to satisfy the hypotheses of the uniqueness theorem for group lifting structures. It follows that linear phase lifting factorizations of whole-and half-sample symmetric filter banks are therefore independent of the factorization methods used to compute them. These results cover the specification of user-defined whole-sample symmetric filter banks in Part 2 of the ISO JPEG 2000 standard.

  5. Structural requirements for the interaction between class II MHC molecules and peptide antigens

    DEFF Research Database (Denmark)

    Sette, A; Buus, S; Appella, E

    1990-01-01

    of binding, it is possible to define certain structural features of peptides that are associated with the capacity to bind to a particular MHC specificity (IA(d) or IE(d)); 3) IA(d) and IE(d) molecules recognize different and independent structures on the antigen molecule; 4) only about 10% of the single...... IA(d) and IE(d) molecules and their peptide ligands, we found that some structural characteristics apply to both antigen-MHC interactions. In particular, we found: 1) each MHC molecule is capable of binding many unrelated peptides through the same peptide-binding site; 2) despite this permissiveness...... amino acid substitutions tested on two IA(d)- and IE(d)-binding peptides had significant effect on their MHC-binding capacities, while over 80% of these substitutions significantly impaired T cell recognition of the Ia-peptide complex; 5) based on the segregation between residues that are crucial for T...

  6. Direct methods of soil-structure interaction analysis for earthquake loadings(II)

    Energy Technology Data Exchange (ETDEWEB)

    Yun, Chung Bang; Lee, S R; Kim, J M; Park, K L; Oh, S B; Choi, J S; Kim, Y S [Korea Advanced Institute of Science Technology, Daejeon (Korea, Republic of)

    1994-07-15

    In this study, methods for 3-D soil-structure interaction analysis have been studied. They are 3-D axisymmetric analysis method, 3-D axisymmetric finite element method incorporating infinite elements, and 3-D boundary element methods. The computer code, named as 'KIESSI - PF', has been developed which is based on the 3-D axisymmetric finite element method coupled with infinite element method. It is able to simulate forced vibration test results of a soil-structure interaction system. The Hualien FVT post-correlation analysis before backfill and the blind prediction analysis after backfill have been carried out using the developed computer code 'KIESSI - PF'.

  7. Structural archetypes in nickel(II) hybrid vanadates. Towards a directed hydrothermal synthesis

    Energy Technology Data Exchange (ETDEWEB)

    Luis, R. Fernandez de; Urtiaga, M.K. [Dpto. Mineralogia y Petrologia, Facultad de Ciencia y Tecnologia, Universidad del Pais Vasco/UPV/EHU, Apdo. 644, 48080 Bilbao (Spain); Mesa, J.L.; Rojo, T. [Dpto. Quimica Inorganica, Facultad de Ciencia y Tecnologia, Universidad del Pais Vasco UPV/EHU, Apdo. 644, 48080 Bilbao (Spain); Arriortua, M.I. [Dpto. Mineralogia y Petrologia, Facultad de Ciencia y Tecnologia, Universidad del Pais Vasco/UPV/EHU, Apdo. 644, 48080 Bilbao (Spain)], E-mail: maribel.arriortua@ehu.es

    2009-07-01

    In the present work, we relate the modifications of the initial synthesis parameters (pH value, stoichiometry and concentration) with the different structural archetypes obtained in the {l_brace}Ni/Bpy/VO{r_brace} and {l_brace}Ni/Bpe/VO{r_brace} systems (4,4'-bipyridine (Bpy), 1,2-di(4-pyridyl) ethylene (Bpe)). The vanadium coordination is partially controlled by the hydrothermal synthesis conditions, and the final crystal structures depend on the synergetic interaction between the metal-organic subnets and the vanadium oxide subunits.

  8. Structural and Functional Insights into the Pilotin-Secretin Complex of the Type II Secretion System

    OpenAIRE

    Gu, Shuang; Rehman, Saima; Wang, Xiaohui; Shevchik, Vladimir E.; Pickersgill, Richard W.

    2012-01-01

    Gram-negative bacteria secrete virulence factors and assemble fibre structures on their cell surface using specialized secretion systems. Three of these, T2SS, T3SS and T4PS, are characterized by large outer membrane channels formed by proteins called secretins. Usually, a cognate lipoprotein pilot is essential for the assembly of the secretin in the outer membrane. The structures of the pilotins of the T3SS and T4PS have been described. However in the T2SS, the molecular mechanism of this pr...

  9. Direct methods of soil-structure interaction analysis for earthquake loadings(II)

    International Nuclear Information System (INIS)

    Yun, Chung Bang; Lee, S. R.; Kim, J. M.; Park, K. L.; Oh, S. B.; Choi, J. S.; Kim, Y. S.

    1994-07-01

    In this study, methods for 3-D soil-structure interaction analysis have been studied. They are 3-D axisymmetric analysis method, 3-D axisymmetric finite element method incorporating infinite elements, and 3-D boundary element methods. The computer code, named as 'KIESSI - PF', has been developed which is based on the 3-D axisymmetric finite element method coupled with infinite element method. It is able to simulate forced vibration test results of a soil-structure interaction system. The Hualien FVT post-correlation analysis before backfill and the blind prediction analysis after backfill have been carried out using the developed computer code 'KIESSI - PF'

  10. Structural Dimensions, Fabrication, Materials, and Operational History for Types I and II Waste Tanks

    International Nuclear Information System (INIS)

    Wiersma, B.J.

    2000-01-01

    Radioactive waste is confined in 48 underground storage tanks at the Savannah River Site. The waste will eventually be processed and transferred to other site facilities for stabilization. Based on waste removal and processing schedules, many of the tanks, including those with flaws and/or defects, will be required to be in service for another 15 to 20 years. Until the waste is removed from storage, transferred, and processed, the materials and structures of the tanks must maintain a confinement function by providing a leak-tight barrier to the environment and by maintaining acceptable structural stability during design basis event which include loading from both normal service and abnormal conditions

  11. Fluid-structure-interaction analyses of reactor vessel using improved hybrid Lagrangian Eulerian code ALICE-II

    Energy Technology Data Exchange (ETDEWEB)

    Wang, C.Y.

    1993-06-01

    This paper describes fluid-structure-interaction and structure response analyses of a reactor vessel subjected to loadings associated with postulated accidents, using the hybrid Lagrangian-Eulerian code ALICE-II. This code has been improved recently to accommodate many features associated with innovative designs of reactor vessels. Calculational capabilities have been developed to treat water in the reactor cavity outside the vessel, internal shield structures and internal thin shells. The objective of the present analyses is to study the cover response and potential for missile generation in response to a fuel-coolant interaction in the core region. Three calculations were performed using the cover weight as a parameter. To study the effect of the cavity water, vessel response calculations for both wet- and dry-cavity designs are compared. Results indicate that for all cases studied and for the design parameters assumed, the calculated cover displacements are all smaller than the bolts` ultimate displacement and no missile generation of the closure head is predicted. Also, solutions reveal that the cavity water of the wet-cavity design plays an important role of restraining the downward displacement of the bottom head. Based on these studies, the analyses predict that the structure integrity is maintained throughout the postulated accident for the wet-cavity design.

  12. Fluid-structure-interaction analyses of reactor vessel using improved hybrid Lagrangian Eulerian code ALICE-II

    Energy Technology Data Exchange (ETDEWEB)

    Wang, C.Y.

    1993-01-01

    This paper describes fluid-structure-interaction and structure response analyses of a reactor vessel subjected to loadings associated with postulated accidents, using the hybrid Lagrangian-Eulerian code ALICE-II. This code has been improved recently to accommodate many features associated with innovative designs of reactor vessels. Calculational capabilities have been developed to treat water in the reactor cavity outside the vessel, internal shield structures and internal thin shells. The objective of the present analyses is to study the cover response and potential for missile generation in response to a fuel-coolant interaction in the core region. Three calculations were performed using the cover weight as a parameter. To study the effect of the cavity water, vessel response calculations for both wet- and dry-cavity designs are compared. Results indicate that for all cases studied and for the design parameters assumed, the calculated cover displacements are all smaller than the bolts' ultimate displacement and no missile generation of the closure head is predicted. Also, solutions reveal that the cavity water of the wet-cavity design plays an important role of restraining the downward displacement of the bottom head. Based on these studies, the analyses predict that the structure integrity is maintained throughout the postulated accident for the wet-cavity design.

  13. Mononuclear mercury(II) complexes containing bipyridine derivatives and thiocyanate ligands: Synthesis, characterization, crystal structure determination, and luminescent properties

    Science.gov (United States)

    Amani, Vahid; Alizadeh, Robabeh; Alavije, Hanieh Soleimani; Heydari, Samira Fadaei; Abafat, Marzieh

    2017-08-01

    A series of mercury(II) complexes, [Hg(Nsbnd N)(SCN)2] (Nsbnd N is 4,4‧-dimethyl-2,2‧-bipyridine in 1, 5,5‧-dimethyl-2,2‧-bipyridine in 2, 6,6‧-dimethyl-2,2‧-bipyridine in 3 and 6-methyl-2,2‧-bipyridine in 4), were prepared from the reactions of Hg(SCN)2 with mentioned ligands in methanol. Suitable crystals of these complexes were obtained for X-ray diffraction measurement by methanol diffusion into a DMSO solution. The four complexes were thoroughly characterized by spectral methods (IR, UV-Vis, 13C{1H}NMR, 1H NMR and luminescence), elemental analysis (CHNS) and single crystal X-ray diffraction. The X-ray structural analysis indicated that in the structures of these complexes, the mercury(II) cation is four-coordinated in a distorted tetrahedral configuration by two S atoms from two thiocyanate anions and two N atoms from one chelating 2,2‧-bipyridine derivative ligand. Also, in these complexes intermolecular interactions, for example Csbnd H⋯N hydrogen bonds (in 1-4), Csbnd H⋯S hydrogen bonds (in 1, 2 and 4), π … π interactions (in 2-4), Hg⋯N interactions (in 2) and S⋯S interactions (in 4), are effective in the stabilization of the crystal structures and the formation of the 3D supramolecular complexes. Furthermore, the luminescence spectra of the title complexes show that the intensity of their emission bands are stronger than the emission bands for the free bipyridine derivative ligands.

  14. Four Mixed-Ligand Zn(II Three-Dimensional Metal-Organic Frameworks: Synthesis, Structural Diversity, and Photoluminescent Property

    Directory of Open Access Journals (Sweden)

    Chih-Chieh Wang

    2017-11-01

    Full Text Available Assemblies of four three-dimensional (3D mixed-ligand coordination polymers (CPs having formulas, {[Zn2(bdc2(4-bpdh]·C2H5OH·2H2O}n (1, [Zn(bdc(4-bpdh]n (2, {[Zn2(bdc2(4-bpdh2]·(4-bpdh}n (3, and {[Zn(bdc(4-bpdh]·C2H5OH}n (4 (bdc2− = dianion of 1,4-benzenedicarboxylic acid, 4-bpdh = 2,5-bis(4-pyridyl-3,4-diaza-2,4-hexadiene have been synthesized and structurally characterized by single-crystal X-ray diffraction method. Structural determination reveals that the coordination numbers (geometry of Zn(II ions in 1, 2, 3, and 4 are five (distorted square-pyramidal (SP, six (distorted octahedral (Oh, five (trigonal-bipyramidal (TBP, and four (tetrahedral (Td, respectively, and are bridged by 4-bpdh with bis-monodentate coordination mode and bdc2− ligands with bis-bidentate in 1, chelating/bidentate in 2, bis-monodentate and bis-bidentate in 3, and bis-monodentate in 4, to generate two-fold interpenetrating 3D cube-like metal-organic framework (MOF with pcu topology, non-interpenetrating 3D MOF, two-fold interpenetrating 3D rectangular-box-like MOF with pcu topology and five-fold interpenetrating diamondoid-like MOF with dia topology, respectively. These different intriguing architectures indicate that the coordination numbers and geometries of Zn(II ions, coordination modes of bdc2− ligand, and guest molecules play important roles in the construction of MOFs and the formation of the structural topologies and interpenetrations. Thermal stabilities, and photoluminescence study of 1–4 were also studied in detail. The complexes exhibit ligands based photoluminescence properties at room temperature.

  15. Crystal structure of the catalytic core domain of the family 6 cellobiohydrolase II, Cel6A, from Humicola insolens, at 1.92 A resolution.

    Science.gov (United States)

    Varrot, A; Hastrup, S; Schülein, M; Davies, G J

    1999-01-15

    The three-dimensional structure of the catalytic core of the family 6 cellobiohydrolase II, Cel6A (CBH II), from Humicola insolens has been determined by X-ray crystallography at a resolution of 1.92 A. The structure was solved by molecular replacement using the homologous Trichoderma reesei CBH II as a search model. The H. insolens enzyme displays a high degree of structural similarity with its T. reesei equivalent. The structure features both O- (alpha-linked mannose) and N-linked glycosylation and a hexa-co-ordinate Mg2+ ion. The active-site residues are located within the enclosed tunnel that is typical for cellobiohydrolase enzymes and which may permit a processive hydrolysis of the cellulose substrate. The close structural similarity between the two enzymes implies that kinetics and chain-end specificity experiments performed on the H. insolens enzyme are likely to be applicable to the homologous T. reesei enzyme. These cast doubt on the description of cellobiohydrolases as exo-enzymes since they demonstrated that Cel6A (CBH II) shows no requirement for non-reducing chain-ends, as had been presumed. There is no crystallographic evidence in the present structure to support a mechanism involving loop opening, yet preliminary modelling experiments suggest that the active-site tunnel of Cel6A (CBH II) is too narrow to permit entry of a fluorescenyl-derivatized substrate, known to be a viable substrate for this enzyme.

  16. Anion-induced structural transformation of a sulfate-incorporated 2D Cd(II)–organic framework

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Li-Wei [Institute of Chemistry, Academia Sinica, Taipei 115, Taiwan (China); Institute of Materials Science and Engineering, National Central University, Taoyuan 320, Taiwan (China); Luo, Tzuoo-Tsair [Institute of Chemistry, Academia Sinica, Taipei 115, Taiwan (China); Wang, Chih-Min [Department of Bioscience and Biotechnology, National Taiwan Ocean University, Keelung 202, Taiwan (China); Lee, Gene-Hsiang; Peng, Shie-Ming [Department of Chemistry, National Taiwan University, Taipei 107, Taiwan (China); Liu, Yen-Hsiang [Department of Chemistry, Fu Jen Catholic University, New Taipei City 242, Taiwan (China); Lee, Sheng-Long [Institute of Materials Science and Engineering, National Central University, Taoyuan 320, Taiwan (China); Lu, Kuang-Lieh [Institute of Chemistry, Academia Sinica, Taipei 115, Taiwan (China)

    2016-07-15

    A Cd(II)–organic framework {[Cd_2(tpim)_4(SO_4)(H_2O)_2]·(SO_4)·21H_2O}{sub n} (1) was synthesized by reacting CdSO{sub 4}·8/3H{sub 2}O and 2,4,5-tri(4-pyridyl)imidazole (tpim) under hydrothermal conditions. A structural analysis showed that compound 1 adopts a layered structure in which the [Cd(tpim){sub 2}]{sub n} chains are linked by sulfate anions. These 2D layers are further packed into a 3D supramolecular framework via π–π interactions. The structure contains two types of SO{sub 4}{sup 2−} anions, i.e., bridging SO{sub 4}{sup 2−} and free SO{sub 4}{sup 2−} anions, the latter of which are included in the large channels of the framework. Compound 1 exhibits interesting anion exchange behavior. In the presence of SCN{sup −} anions, both the bridging and free SO{sub 4}{sup 2−} anions in 1 were completely exchanged by SCN{sup −} ligands to form a 1D species [Cd(tpim){sub 2}(SCN){sub 2}] (1A), in which the SCN{sup –} moieties function as a monodentate ligand. On the other hand, when compound 1 was ion exchanged with N{sub 3}{sup −} anions in aqueous solution, the bridging SO{sub 4}{sup 2−} moieties remained intact, and only the free guest SO{sub 4}{sup 2−} were replaced by N{sub 3}{sup −} anions. The gas adsorption behavior of the activated compound 1 was also investigated. - Highlights: • An interesting anion-induced structural transformation of a sulfate-incorporated 2D Cd(II)–organic framework is reported. • The sulfate-incorporated 2D layer compound exhibits very different anion exchange behavior with respect to SCN{sup −} and N{sub 3}{sup −}. • Both the bridging and free SO{sub 4}{sup 2−} anions in the 2D structure were completely exchanged by SCN{sup −} ligands, resulting in the formation of a 1D species. However, in the case of N{sub 3}{sup −} anions, only the free guest SO{sub 4}{sup 2−} in the structure was replaced.

  17. Best Entry Points for Structured Document Retrieval - Part II: Types, Usage and Effectiveness

    DEFF Research Database (Denmark)

    Reid, Jane; Lalmas, Mounia; Finesilver, Karen

    2006-01-01

    Structured document retrieval makes use of document components as the basis of the retrieval process, rather than complete documents. The inherent relationships between these components make it vital to support users' natural browsing behaviour in order to offer effective and efficient access...

  18. Cobalt oxide-molybdenum oxide-aluminum oxide catalyst : II. The structure of the catalyst

    NARCIS (Netherlands)

    Lipsch, J.M.J.G.; Schuit, G.C.A.

    1969-01-01

    The structure of the \\"Co molybdate on alumina\\" catalyst was investigated. Infrared spectra show that the Mo is present as MoO3. Reflection spectra lead to the conclusion that the Co is distributed throughout the bulk of the alumina as CoAl2O4, whereas the MoO3 is spread over the carrier surface,

  19. Structural studies on a non-toxic homologue of type II RIPs from ...

    Indian Academy of Sciences (India)

    2015-11-28

    Nov 28, 2015 ... bond of a specific adenine in 28 S rRNA (Endo and Tsurugi. 1987; Barbieri et .... model. The structures were refined using Refmac. (Murshudov et al. 1997) from the ...... kine expression in treated spleen cells of rats. Mol. Cell.

  20. Infinite dimensional gauge structure of Kaluza-Klein theories II: D>5

    International Nuclear Information System (INIS)

    Aulakh, C.S.; Sahdev, D.

    1985-12-01

    We carry out the dimensional reduction of the pure gravity sector of Kaluza Klein theories without making truncations of any sort. This generalizes our previous result for the 5-dimensional case to 4+d(>1) dimensions. The effective 4-dimensional action has the structure of an infinite dimensional gauge theory

  1. Sintering of Multilayered Porous Structures: Part II – Experiments and Model Applications

    DEFF Research Database (Denmark)

    Ni, De Wei; Olevsky, Eugene; Esposito, Vincenzo

    2013-01-01

    Experimental analyses of shrinkage and distortion kinetics during sintering of bilayered porous and dense gadolinium-doped ceria Ce0.9Gd0.1O1.95d structures are carried out, and compared with the theoretical models developed in Part I of this work. A novel approach is developed for the determinat...

  2. Radio synthesis observations of planetary nebulae. II. A search for sub-arcsecond structure

    International Nuclear Information System (INIS)

    Balick, B.; Terzian, Y.

    1976-01-01

    Observations of 11 planetary nebulae with spatial resolutions from 0''.2 to 2'' at 2695 and 8085 MHz failed to show any very bright structure smaller than about 2''. The observations are shown to be consistent with the present understanding of the temperatures and density distributions thought to typify most planetary nebulae

  3. Crystal structure of catena-poly[1,3-dibenzylbenzimidazolium [[chloridomercurate(II]-di-μ-chlorido

    Directory of Open Access Journals (Sweden)

    Mehdi Bouchouit

    2015-12-01

    Full Text Available The asymmetric unit of the polymeric title compound, {(C21H19N2[HgCl3]}n, comprises one-half of the cationic molecule, the other half being generated by application of twofold rotation symmetry, one Hg and two Cl atoms. The HgII atom, lying on a twofold rotation axis, exhibits a distorted triangular coordination environment and is surrounded by three Cl atoms with Hg—Cl distances in the range 2.359 (2–2.4754 (13 Å. Two additional longer distances [Hg...Cl = 3.104 (14 Å] lead to the formation of polymeric [HgCl1/1Cl4/2]− chains extending along [001]. The crystal packing can be described by cationic layers alternating parallel to (-110 with the anionic chains located between the layers. The packing is consolidated by π–π stacking interactions between the benzene rings of the central benzimidazole entities, with centroid-to-centroid distances of 3.643 (3 Å.

  4. Analyzing the 3D Structure of Human Carbonic Anhydrase II and Its Mutants Using Deep View and the Protein Data Bank

    Science.gov (United States)

    Ship, Noam J.; Zamble, Deborah B.

    2005-01-01

    The self directed study of a 3D image of a biomolecule stresses the complex nature of the intra- and intermolecular interactions that come together to define its structure. This is made up of a series of in vitro experiments with a wild-type and mutants forms of human carbonic anhydrase II (hCAII) that examine the structure function relationship…

  5. CRYSTAL-STRUCTURE OF DEOXYGENATED LIMULUS-POLYPHEMUS SUBUNIT-II HEMOCYANIN AT 2.18-ANGSTROM RESOLUTION - CLUES FOR A MECHANISM FOR ALLOSTERIC REGULATION

    NARCIS (Netherlands)

    HAZES, B; MAGNUS, KA; BONAVENTURA, C; BONAVENTURA, J; DAUTER, Z; KALK, KH; HOL, WGJ

    The crystal structure of Limulus polyphemus subunit type II hemocyanin in the deoxygenated state has been determined to a resolution of 2.18 angstrom. Phase information for this first structure of a cheliceratan hemocyanin was obtained by molecular replacement using the crustacean hemocyanin

  6. Structures and Spectroscopy Studies of Two M(II-Phosphonate Coordination Polymers Based on Alkaline Earth Metals (M = Ba, Mg

    Directory of Open Access Journals (Sweden)

    Kui-Rong Ma

    2013-01-01

    Full Text Available The two examples of alkaline-earth M(II-phosphonate coordination polymers, [Ba2(L(H2O9]·3H2O (1 and [Mg1.5(H2O9]·(L-H21.5·6H2O (2 (H4L = H2O3PCH2N(C4H8NCH2PO3H2, N,N′-piperazinebis(methylenephosphonic acid, (L-H2 = O3PH2CHN(C4H8NHCH2PO3 have been hydrothermally synthesized and characterized by elemental analysis, FT-IR, PXRD, TG-DSC, and single-crystal X-ray diffraction. Compound 1 possesses a 2D inorganic-organic alternate arrangement layer structure built from 1D inorganic chains through the piperazine bridge, in which the ligand L−4 shows two types of coordination modes reported rarely at the same time. In 1, both crystallographic distinct Ba(1 and Ba(2 ions adopt 8-coordination two caps and 9-coordination three caps triangular prism geometry structures, respectively. Compound 2 possesses a zero-dimensional mononuclear structure with two crystallographic distinct Mg(II ions. Free metal cations   [MgO6]n2+ and uncoordinated anions (L-H2n2- are joined together by static electric force. Results of photoluminescent measurement indicate three main emission bands centered at 300 nm, 378.5 nm, and 433 nm for 1 and 302 nm, 378 nm, and 434.5 nm for 2 (λex=235 nm, respectively. The high energy emissions could be derived from the intraligand π∗-n transition stations of H4L (310 nm and 382 nm, λex=235 nm, while the low energy emission (>400 nm of 1-2 may be due to the coordination effect with metal(II ions.

  7. Synthesis, structure and catalytic activities of nickel(II) complexes bearing N4 tetradentate Schiff base ligand

    Science.gov (United States)

    Sarkar, Saikat; Nag, Sanat Kumar; Chattopadhyay, Asoke Prasun; Dey, Kamalendu; Islam, Sk. Manirul; Sarkar, Avijit; Sarkar, Sougata

    2018-05-01

    Two new nickel(II) complexes [Ni(L)Cl2] (1) and [Ni(L)(NCS)2] (2) of a neutral tetradentate mono-condensed Schiff base ligand, 3-(2-(2-aminoethylamino)ethylimino)butan-2-one oxime (L) have been synthesized and characterized using different physicochemical techniques e.g. elemental analyses, spectroscopic (IR, Electronic, NMR) methods, conductivity and molecular measurements. The crystal structure of complex (2) has been determined by using single crystal X-ray diffraction method and it suggests a distorted octahedral geometry around nickel(II) having a NiN6 coordinating atmosphere. The non-coordinated Osbnd H group on the ligand L remain engaged in H-bonding interactions with the S end of the coordinated thiocyanate moiety. These H-bonding interactions lead to Osbnd S separations of 3.132 Å and play prominent role in crystal packing. It is observed that the mononuclear units are glued together with such Osbnd H…S interactions and finally results in an 1D supramolecular sheet-like arrangement. DFT/TDDFT based theoretical calculations were also performed on the ligand and the complexes aiming at the accomplishment of idea regarding their optimized geometry, electronic transitions and the molecular energy levels. Finally the catalytic behavior of the complexes for oxidation of styrene has also been carried out. A variety of reaction conditions like the effect of solvent, effect of temperature and time as well as the effect of ratio of substrate to oxidant were thoroughly studied to judge the catalytic efficiency of the Ni(II) coordination entity.

  8. High-Temperature Structural Analysis Model of the Process Heat Exchanger for Helium Gas Loop (II)

    International Nuclear Information System (INIS)

    Song, Kee Nam; Lee, Heong Yeon; Kim, Chan Soo; Hong, Seong Duk; Park, Hong Yoon

    2010-01-01

    PHE (Process Heat Exchanger) is a key component required to transfer heat energy of 950 .deg. C generated in a VHTR (Very High Temperature Reactor) to the chemical reaction that yields a large quantity of hydrogen. Korea Atomic Energy Research Institute established the helium gas loop for the performance test of components, which are used in the VHTR, and they manufactured a PHE prototype to be tested in the loop. In this study, as part of the high temperature structural-integrity evaluation of the PHE prototype, which is scheduled to be tested in the helium gas loop, we carried out high-temperature structural-analysis modeling, thermal analysis, and thermal expansion analysis of the PHE prototype. The results obtained in this study will be used to design the performance test setup for the PHE prototype

  9. Heterotic and type II orientifold compactifications on SU(3) structure manifolds

    International Nuclear Information System (INIS)

    Benmachiche, I.

    2006-07-01

    We study the four-dimensional N=1 effective theories of generic SU(3) structure compactifications in the presence of background fluxes. For heterotic and type IIA/B orientifold theories, the N=1 characteristic data are determined by a Kaluza-Klein reduction of the fermionic actions. The Kaehler potentials, superpotentials and the D-terms are entirely encoded by geometrical data of the internal manifold. The background flux and the intrinsic torsion of the SU(3) structure manifold, gives rise to contributions to the four-dimensional F-terms. The corresponding superpotentials generalize the Gukov-Vafa-Witten superpotential. For the heterotic compactification, the four-dimensional fermionic supersymmetry variations, as well as the conditions on supersymmetric vacua, are determined. The Yukawa couplings of the theory turn out to be similar to their Calabi-Yau counterparts. (Orig.)

  10. Direct methods of soil-structure interaction analysis for earthquake loadings(II)

    Energy Technology Data Exchange (ETDEWEB)

    Yun, Chung Bang; Lee, S. R.; Kim, J. M.; Park, K. L.; Oh, S. B.; Choi, J. S.; Kim, Y. S. [Korea Advanced Institute of Science Technology, Daejeon (Korea, Republic of)

    1994-07-15

    In this study, methods for 3-D soil-structure interaction analysis have been studied. They are 3-D axisymmetric analysis method, 3-D axisymmetric finite element method incorporating infinite elements, and 3-D boundary element methods. The computer code, named as 'KIESSI - PF', has been developed which is based on the 3-D axisymmetric finite element method coupled with infinite element method. It is able to simulate forced vibration test results of a soil-structure interaction system. The Hualien FVT post-correlation analysis before backfill and the blind prediction analysis after backfill have been carried out using the developed computer code 'KIESSI - PF'.

  11. A STRUCTURAL EQUATION MODEL-II FOR WORK-LIFE BALANCE OF IT PROFESSIONALS IN CHENNAI

    OpenAIRE

    Rashida A. Banu

    2016-01-01

    The study developed and tested a model of work life balance of IT professionals employing structural equation modeling (SEM) to analyze the relationship between work place support (WPS) and work interference with personal life (WIPL), personal life interference with work (PLIW), satisfaction with work-life balance (SWLB) and improved effectiveness at work (IEW). The model fit the data well and hypotheses are generally supported. WPS and SWLB are negatively related to WIPL and P...

  12. Lattice vibrations of materials for lithium rechargeable batteries II. Lithium extraction-insertion in spinel structures

    International Nuclear Information System (INIS)

    Julien, C.M.; Camacho-Lopez, M.A.

    2004-01-01

    Lithiated spinel manganese oxides with various amounts of lithium have been prepared through solid-state reaction and electrochemical intercalation and deintercalation. Local structure of the samples are studied using Raman scattering and Fourier transform infrared spectroscopy. We report vibrational spectra of lithiated manganese oxides Li x Mn 2 O 4 as a function of lithium concentration in the range 0.1≤x≤2.0. Raman and Fourier transform infrared (FTIR) spectral results indicated multiple-phase reactions when the lithium content is modified in the spinel lattice. Lattice dynamics of lithiated spinel manganese oxides have been interpreted using either a classical factor-group analysis or a local environment model. The structural modifications have been studied on the basis of vibrations of LiO 4 tetrahedral and MnO 6 octahedral units when Li/Mn≤0.5, and LiO 4 , LiO 6 , and MnO 6 structural units when Li/Mn>0.5

  13. Macroscopic High-Temperature Structural Analysis Model of Small-Scale PCHE Prototype (II)

    International Nuclear Information System (INIS)

    Song, Kee Nam; Lee, Heong Yeon; Hong, Sung Deok; Park, Hong Yoon

    2011-01-01

    The IHX (intermediate heat exchanger) of a VHTR (very high-temperature reactor) is a core component that transfers the high heat generated by the VHTR at 950 .deg. C to a hydrogen production plant. Korea Atomic Energy Research Institute manufactured a small-scale prototype of a PCHE (printed circuit heat exchanger) that was being considered as a candidate for the IHX. In this study, as a part of high-temperature structural integrity evaluation of the small-scale PCHE prototype, we carried out high-temperature structural analysis modeling and macroscopic thermal and elastic structural analysis for the small-scale PCHE prototype under small-scale gas-loop test conditions. The modeling and analysis were performed as a precedent study prior to the performance test in the small-scale gas loop. The results obtained in this study will be compared with the test results for the small-scale PCHE. Moreover, these results will be used in the design of a medium-scale PCHE prototype

  14. Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction II: Nonplanar Molecules.

    Science.gov (United States)

    Whittleton, Sarah R; Otero-de-la-Roza, A; Johnson, Erin R

    2017-11-14

    The crystal structure prediction (CSP) of a given compound from its molecular diagram is a fundamental challenge in computational chemistry with implications in relevant technological fields. A key component of CSP is the method to calculate the lattice energy of a crystal, which allows the ranking of candidate structures. This work is the second part of our investigation to assess the potential of the exchange-hole dipole moment (XDM) dispersion model for crystal structure prediction. In this article, we study the relatively large, nonplanar, mostly flexible molecules in the first five blind tests held by the Cambridge Crystallographic Data Centre. Four of the seven experimental structures are predicted as the energy minimum, and thermal effects are demonstrated to have a large impact on the ranking of at least another compound. As in the first part of this series, delocalization error affects the results for a single crystal (compound X), in this case by detrimentally overstabilizing the π-conjugated conformation of the monomer. Overall, B86bPBE-XDM correctly predicts 16 of the 21 compounds in the five blind tests, a result similar to the one obtained using the best CSP method available to date (dispersion-corrected PW91 by Neumann et al.). Perhaps more importantly, the systems for which B86bPBE-XDM fails to predict the experimental structure as the energy minimum are mostly the same as with Neumann's method, which suggests that similar difficulties (absence of vibrational free energy corrections, delocalization error,...) are not limited to B86bPBE-XDM but affect GGA-based DFT-methods in general. Our work confirms B86bPBE-XDM as an excellent option for crystal energy ranking in CSP and offers a guide to identify crystals (organic salts, conjugated flexible systems) where difficulties may appear.

  15. Synthesis, spectroscopic, thermal and structural properties of 4-(2-aminoethyl)pyridinium tetracyanometallate(II) complexes

    Science.gov (United States)

    Karaağaç, Dursun; Kürkçüoğlu, Güneş Süheyla; Şenyel, Mustafa; Şahin, Onur

    2017-05-01

    In this study, three new complexes (4aepyH)2[Ni(CN)4] (1), (4aepyH)2[Pd(CN)4] (2) and (4aepyH)2[Pt(CN)4] (3) [4aepy = 4-(2-aminoethyl)pyridine] have been synthesized and characterized by elemental, thermal, vibrational (FT-IR and Raman) and single-crystal X-ray diffraction techniques. The crystallographic analyses reveal that the complexes crystallize in the monoclinic system, space group C2/c. The asymmetric units of the complexes contain one M(II) ion, two cyanide ligands and one non-coordinated the 4aepy ligand. Each M(II) ion is four coordinated with four cyanide-carbon atoms in a square planar geometry and the [M(CN)4]2- anions act as a counter ion. The 4aepyH cations in the complexes compose of the protonation of the 4aepy. The vibrational spectral data also supported to the crystal structures of the complexes. Thermal stabilities and decomposition products of the complexes were investigated in the temperature range 40-700 °C in the static air atmosphere.

  16. Structural transformations of sVI tert-butylamine hydrates to sII binary hydrates with methane.

    Science.gov (United States)

    Prasad, Pinnelli S R; Sugahara, Takeshi; Sloan, E Dendy; Sum, Amadeu K; Koh, Carolyn A

    2009-10-22

    Binary clathrate hydrates with methane (CH(4), 4.36 A) and tert-butylamine (t-BuNH(2), 6.72 A) as guest molecules were synthesized at different molar concentrations of t-BuNH(2) (1.00-9.31 mol %) with methane at 7.0 MPa and 250 K, and were characterized by powder X-ray diffraction (PXRD) and Raman microscopy. A structural transformation from sVI to sII of t-BuNH(2) hydrate was clearly observed on pressurizing with methane. The PXRD showed sII signatures and the remnant sVI signatures were insignificant, implying the metastable nature of sVI binary hydrates. Raman spectroscopic data on these binary hydrates suggest that the methane molecules occupy the small cages and vacant large cages. The methane storage capacity in this system was nearly doubled to approximately 6.86 wt % for 5.56 mol % > t-BuNH(2) > 1.0 mol %.

  17. Synthesis, structural studies and antituberculosis evaluation of new hydrazone derivatives of quinoline and their Zn(II complexes

    Directory of Open Access Journals (Sweden)

    Mustapha C. Mandewale

    2018-02-01

    Full Text Available The quinoline hydrazone ligands were synthesized through multi-step reactions. The 2-hydroxy-3-formylquinoline derivatives (1a–1c were prepared from acetanilide derivatives as starting materials using Vilsmeier–Haack reaction. Then the condensation of 2-hydroxy-3-formylquinoline derivatives with hydrazide derivatives (2a–2c yielded quinoline hydrazone ligands (3a–3i. The synthesis of a new series of Zn(II complexes carried out by refluxing with these quinoline hydrazone ligands (3a–3i is reported. The molecular structures of the ligands (3a–3i and the Zn complexes were characterized by elemental analysis and spectral studies like FT-IR, 1H and 13C NMR, MS, UV–Visible and fluorescence. The preliminary results of antituberculosis study showed that most of the Zn(II complexes 4a–4i demonstrated very good antituberculosis activity while the ligands 3a–3i showed moderate activity. Among the tested compounds 4e and 4g were found to be most active with minimum inhibitory concentration (MIC of 8.00μM and 7.42 μM respectively against Mycobacterium tuberculosis (H37 RV strain ATCC No-27294 which is comparable to “first and second line” drugs used to treat tuberculosis.

  18. Synthesis, crystal structure and anticancer activity of tetrakis(N-isopropylimidazolidine-2-selenone)platinum(II) chloride

    Science.gov (United States)

    Ahmad, Saeed; Altoum, Ali Osman S.; Vančo, Ján; Křikavová, Radka; Trávníček, Zdeněk; Dvořák, Zdeněk; Altaf, Muhammad; Sohail, Manzar; Isab, Anvarhusein A.

    2018-01-01

    A Platinum(II) complex of N-isopropylimidazolidine-2-selenone (i-PrImSe), [Pt(i-PrImSe)4]Cl2 (1) was prepared and characterized by elemental analysis, IR and NMR (1H, 13C, 77Se &195Pt) spectroscopy, and X-ray crystallography. The structure of 1 consists of [Pt(i-PrImSe)4]2+ complex ion and chloride counter ions. The platinum(II) atom adopts a distorted square planar geometry. The in vitro antitumor activity of 1 as well as cisplatin, was evaluated by MTT assay against human; ovarian carcinoma A2780 and its cisplatin-resistant subline A2780R, prostate cancer 22Rv1 and breast cancer MCF-7 cell lines. The title complex displayed the activity against the A2780 cells (IC50 = 30.8 μM) at the level comparable to cisplatin (IC50 = 26.8 μM). The interaction studies with sulfur-containing biomolecules revealed its ability to form a variety of intermediates and oxidized species with L-cysteine and reduced glutathione.

  19. Enhanced lipid accumulation and biodiesel production by oleaginous Chlorella protothecoides under a structured heterotrophic-iron (II) induction strategy.

    Science.gov (United States)

    Li, Yuqin; Mu, Jinxiu; Chen, Di; Xu, Hua; Han, Fangxin

    2015-05-01

    A structured heterotrophic-iron (II) induction (HII) strategy was proposed to enhance lipid accumulation in oleaginous Chlorella protothecoides. C. protothecoides subjected to heterotrophic-iron (II) induction achieved a favorable lipid accumulation up to 62 % and a maximum lipid productivity of 820.17 mg/day, representing 2.78-fold and 3.64-fold increase respectively over heterotrophic cultivation alone. HII-induced cells produced significantly elevated levels of 16:0, 18:1(Δ9), and 18:2(Δ9,12) fatty acids (over 90 %). The lipid contents and plant lipid-like fatty acid compositions exhibit the potential of HII-induced C. protothecoides as biodiesel feedstock. Furthermore, 31 altered proteins in HII-induced algal cells were successfully identified. These differentially expressed proteins were assigned into nine molecular function categories, including carbohydrate metabolism, lipid biosynthesis, Calvin cycle, cellular respiration, photosynthesis, energy and transport, protein biosynthesis, regulate and defense, and unclassified. Analysis using the Kyoto encyclopedia of genes and genomes and gene ontology annotation showed that malic enzyme, acyltransferase, and ACP were key metabolic checkpoints found to modulate lipid accumulation in C. protothecoides. The results provided possible applications of HII cultivation strategy in other microalgal species and new possibilities in developing genetic and metabolic engineering microalgae for desirable lipid productivity.

  20. New insights into the structure of Om Ali-Thelepte basin, central Tunisia, inferred from gravity data: Hydrogeological implications

    Science.gov (United States)

    Harchi, Mongi; Gabtni, Hakim; El Mejri, Hatem; Dassi, Lassaad; Mammou, Abdallah Ben

    2016-08-01

    This work presents new results from gravity data analyses and interpretation within the Om Ali-Thelepte (OAT) basin, central Tunisia. It focuses on the hydrogeological implication, using several qualitative and quantitative techniques such as horizontal gradient, upward continuation and Euler deconvolution on boreholes log data, seismic reflection data and electrical conductivity measurements. The structures highlighted using the filtering techniques suggest that the Miocene aquifer of OAT basin is cut by four major fault systems that trend E-W, NE-SW, NW-SE and NNE-SSW. In addition, a NW-SE gravity model established shows the geometry of the Miocene sandstone reservoir and the Upper Cretaceous limestone rocks. Moreover, the superimposition of the electrical conductivity and the structural maps indicates that the low conductivity values of sampled water from boreholes are located around main faults.