WorldWideScience

Sample records for complex structure determination

  1. Using photoelectron diffraction to determine complex molecular adsorption structures

    International Nuclear Information System (INIS)

    Woodruff, D P

    2010-01-01

    Backscattering photoelectron diffraction, particularly in the energy-scan mode, is now an established technique for determining in a quantitative fashion the local structure of adsorbates on surfaces, and has been used successfully for ∼100 adsorbate phases. The elemental and chemical-state specificity afforded by the characteristic core level photoelectron binding energies means that it has particular advantages for molecular adsorbates, as the local geometry of inequivalent atoms in the molecule can be determined in a largely independent fashion. On the other hand, polyatomic molecules present a general problem for all methods of surface structure determination in that a mismatch of intramolecular distances with interatomic distances on the substrate surface means that the atoms in the adsorbed molecule are generally in low-symmetry sites. The quantities measured experimentally then represent an incoherent sum of the properties of each structural domain that is inequivalent with respect to the substrate point group symmetry. This typically leads to greater ambiguity or precision in the structural solutions. The basic principles of the method are described and illustrated with a simple example involving molecule/substrate bonding through only one constituent atom (TiO 2 -(110)/H 2 O). This example demonstrates the importance of obtaining quantitative local structural information. Further examples illustrate both the successes and the problems of this approach when applied to somewhat more complex molecular adsorbates.

  2. X-ray laser diffraction for structure determination of the rhodopsin-arrestin complex

    Science.gov (United States)

    Zhou, X. Edward; Gao, Xiang; Barty, Anton; Kang, Yanyong; He, Yuanzheng; Liu, Wei; Ishchenko, Andrii; White, Thomas A.; Yefanov, Oleksandr; Han, Gye Won; Xu, Qingping; de Waal, Parker W.; Suino-Powell, Kelly M.; Boutet, Sébastien; Williams, Garth J.; Wang, Meitian; Li, Dianfan; Caffrey, Martin; Chapman, Henry N.; Spence, John C. H.; Fromme, Petra; Weierstall, Uwe; Stevens, Raymond C.; Cherezov, Vadim; Melcher, Karsten; Xu, H. Eric

    2016-04-01

    Serial femtosecond X-ray crystallography (SFX) using an X-ray free electron laser (XFEL) is a recent advancement in structural biology for solving crystal structures of challenging membrane proteins, including G-protein coupled receptors (GPCRs), which often only produce microcrystals. An XFEL delivers highly intense X-ray pulses of femtosecond duration short enough to enable the collection of single diffraction images before significant radiation damage to crystals sets in. Here we report the deposition of the XFEL data and provide further details on crystallization, XFEL data collection and analysis, structure determination, and the validation of the structural model. The rhodopsin-arrestin crystal structure solved with SFX represents the first near-atomic resolution structure of a GPCR-arrestin complex, provides structural insights into understanding of arrestin-mediated GPCR signaling, and demonstrates the great potential of this SFX-XFEL technology for accelerating crystal structure determination of challenging proteins and protein complexes.

  3. Determining Complex Structures using Docking Method with Single Particle Scattering Data

    Directory of Open Access Journals (Sweden)

    Haiguang Liu

    2017-04-01

    Full Text Available Protein complexes are critical for many molecular functions. Due to intrinsic flexibility and dynamics of complexes, their structures are more difficult to determine using conventional experimental methods, in contrast to individual subunits. One of the major challenges is the crystallization of protein complexes. Using X-ray free electron lasers (XFELs, it is possible to collect scattering signals from non-crystalline protein complexes, but data interpretation is more difficult because of unknown orientations. Here, we propose a hybrid approach to determine protein complex structures by combining XFEL single particle scattering data with computational docking methods. Using simulations data, we demonstrate that a small set of single particle scattering data collected at random orientations can be used to distinguish the native complex structure from the decoys generated using docking algorithms. The results also indicate that a small set of single particle scattering data is superior to spherically averaged intensity profile in distinguishing complex structures. Given the fact that XFEL experimental data are difficult to acquire and at low abundance, this hybrid approach should find wide applications in data interpretations.

  4. Spatial structure of transition metal complexes in solution determined by EXAFS spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Erenburg, S.B. E-mail: simon@che.nsk.su; Bausk, N.V.; Zemskova, S.M.; Mazalov, L.N

    2000-06-21

    CdK EXAFS, ZnK and CuK EXAFS and XANES spectra were measured for solutions of cadmium, zinc and copper dialkyldithiocarbamates in organic solvents with varying donating abilities: tributylphosphine, methylene chloride, benzene, dibutylsulfide, pyridine, dimethylsulfoxide and for some model compounds. The parameters of the local surroundings of the Cd, Zn and Cu atoms for complex forms in solutions were determined using EXAFS spectroscopy. Spatial structure models of the complex forms in a metal chelate - nonaqueous solvent system are suggested.

  5. Spatial structure of transition metal complexes in solution determined by EXAFS spectroscopy

    International Nuclear Information System (INIS)

    Erenburg, S.B.; Bausk, N.V.; Zemskova, S.M.; Mazalov, L.N.

    2000-01-01

    CdK EXAFS, ZnK and CuK EXAFS and XANES spectra were measured for solutions of cadmium, zinc and copper dialkyldithiocarbamates in organic solvents with varying donating abilities: tributylphosphine, methylene chloride, benzene, dibutylsulfide, pyridine, dimethylsulfoxide and for some model compounds. The parameters of the local surroundings of the Cd, Zn and Cu atoms for complex forms in solutions were determined using EXAFS spectroscopy. Spatial structure models of the complex forms in a metal chelate - nonaqueous solvent system are suggested

  6. Structure determination of an 11-subunit exosome in complex with RNA by molecular replacement

    International Nuclear Information System (INIS)

    Makino, Debora Lika; Conti, Elena

    2013-01-01

    The crystallographic steps towards the structure determination of a complete eukaryotic exosome complex bound to RNA are presented. Phasing of this 11-protein subunit complex was carried out via molecular replacement. The RNA exosome is an evolutionarily conserved multi-protein complex involved in the 3′ degradation of a variety of RNA transcripts. In the nucleus, the exosome participates in the maturation of structured RNAs, in the surveillance of pre-mRNAs and in the decay of a variety of noncoding transcripts. In the cytoplasm, the exosome degrades mRNAs in constitutive and regulated turnover pathways. Several structures of subcomplexes of eukaryotic exosomes or related prokaryotic exosome-like complexes are known, but how the complete assembly is organized to fulfil processive RNA degradation has been unclear. An atomic snapshot of a Saccharomyces cerevisiae 420 kDa exosome complex bound to an RNA substrate in the pre-cleavage state of a hydrolytic reaction has been determined. Here, the crystallographic steps towards the structural elucidation, which was carried out by molecular replacement, are presented

  7. Determination of haplotypes at structurally complex regions using emulsion haplotype fusion PCR.

    Science.gov (United States)

    Tyson, Jess; Armour, John A L

    2012-12-11

    Genotyping and massively-parallel sequencing projects result in a vast amount of diploid data that is only rarely resolved into its constituent haplotypes. It is nevertheless this phased information that is transmitted from one generation to the next and is most directly associated with biological function and the genetic causes of biological effects. Despite progress made in genome-wide sequencing and phasing algorithms and methods, problems assembling (and reconstructing linear haplotypes in) regions of repetitive DNA and structural variation remain. These dynamic and structurally complex regions are often poorly understood from a sequence point of view. Regions such as these that are highly similar in their sequence tend to be collapsed onto the genome assembly. This is turn means downstream determination of the true sequence haplotype in these regions poses a particular challenge. For structurally complex regions, a more focussed approach to assembling haplotypes may be required. In order to investigate reconstruction of spatial information at structurally complex regions, we have used an emulsion haplotype fusion PCR approach to reproducibly link sequences of up to 1kb in length to allow phasing of multiple variants from neighbouring loci, using allele-specific PCR and sequencing to detect the phase. By using emulsion systems linking flanking regions to amplicons within the CNV, this led to the reconstruction of a 59kb haplotype across the DEFA1A3 CNV in HapMap individuals. This study has demonstrated a novel use for emulsion haplotype fusion PCR in addressing the issue of reconstructing structural haplotypes at multiallelic copy variable regions, using the DEFA1A3 locus as an example.

  8. Determination of haplotypes at structurally complex regions using emulsion haplotype fusion PCR

    Directory of Open Access Journals (Sweden)

    Tyson Jess

    2012-12-01

    Full Text Available Abstract Background Genotyping and massively-parallel sequencing projects result in a vast amount of diploid data that is only rarely resolved into its constituent haplotypes. It is nevertheless this phased information that is transmitted from one generation to the next and is most directly associated with biological function and the genetic causes of biological effects. Despite progress made in genome-wide sequencing and phasing algorithms and methods, problems assembling (and reconstructing linear haplotypes in regions of repetitive DNA and structural variation remain. These dynamic and structurally complex regions are often poorly understood from a sequence point of view. Regions such as these that are highly similar in their sequence tend to be collapsed onto the genome assembly. This is turn means downstream determination of the true sequence haplotype in these regions poses a particular challenge. For structurally complex regions, a more focussed approach to assembling haplotypes may be required. Results In order to investigate reconstruction of spatial information at structurally complex regions, we have used an emulsion haplotype fusion PCR approach to reproducibly link sequences of up to 1kb in length to allow phasing of multiple variants from neighbouring loci, using allele-specific PCR and sequencing to detect the phase. By using emulsion systems linking flanking regions to amplicons within the CNV, this led to the reconstruction of a 59kb haplotype across the DEFA1A3 CNV in HapMap individuals. Conclusion This study has demonstrated a novel use for emulsion haplotype fusion PCR in addressing the issue of reconstructing structural haplotypes at multiallelic copy variable regions, using the DEFA1A3 locus as an example.

  9. Structure determination of uracil-DNA N-glycosylase from Deinococcus radiodurans in complex with DNA.

    Science.gov (United States)

    Pedersen, Hege Lynum; Johnson, Kenneth A; McVey, Colin E; Leiros, Ingar; Moe, Elin

    2015-10-01

    Uracil-DNA N-glycosylase (UNG) is a DNA-repair enzyme in the base-excision repair (BER) pathway which removes uracil from DNA. Here, the crystal structure of UNG from the extremophilic bacterium Deinococcus radiodurans (DrUNG) in complex with DNA is reported at a resolution of 1.35 Å. Prior to the crystallization experiments, the affinity between DrUNG and different DNA oligonucleotides was tested by electrophoretic mobility shift assays (EMSAs). As a result of this analysis, two 16 nt double-stranded DNAs were chosen for the co-crystallization experiments, one of which (16 nt AU) resulted in well diffracting crystals. The DNA in the co-crystal structure contained an abasic site (substrate product) flipped into the active site of the enzyme, with no uracil in the active-site pocket. Despite the high resolution, it was not possible to fit all of the terminal nucleotides of the DNA complex into electron density owing to disorder caused by a lack of stabilizing interactions. However, the DNA which was in contact with the enzyme, close to the active site, was well ordered and allowed detailed analysis of the enzyme-DNA interaction. The complex revealed that the interaction between DrUNG and DNA is similar to that in the previously determined crystal structure of human UNG (hUNG) in complex with DNA [Slupphaug et al. (1996). Nature (London), 384, 87-92]. Substitutions in a (here defined) variable part of the leucine loop result in a shorter loop (eight residues instead of nine) in DrUNG compared with hUNG; regardless of this, it seems to fulfil its role and generate a stabilizing force with the minor groove upon flipping out of the damaged base into the active site. The structure also provides a rationale for the previously observed high catalytic efficiency of DrUNG caused by high substrate affinity by demonstrating an increased number of long-range electrostatic interactions between the enzyme and the DNA. Interestingly, specific interactions between residues

  10. Determination of the Magnetic Structure of Complex anti-Perovskite Fluorides by Neutron Diffraction

    Science.gov (United States)

    Felder, Justin; Yeon, Jeongho; Zur Loye, Hans-Conrad

    An unusual family of anti-perovskite fluorides consisting of complex ions as the A, B, and X building units has been synthesized as single crystals. This family of anti-perovskites provides a unique framework to probe the magnetic properties of transition metals. Presented here is the Fe endmember of the family: [Cu(H2O)4]3[FeF6]2. The iron member exhibits complex magnetic behavior at low temperatures, which has been probed by magnetometry and neutron diffraction experiments. Presented here are the results from the anisotropic magnetometry study as well as the magnetic spin structure as determined by neutron diffraction experiments. The materials presented here represent an interesting class of perovskites that are as-yet unexplored. Given the wide range of properties possible in perovskites and related structures, it is reasonable to expect that further exploration of these materials will reveal many interesting attributes; both chemical and physical. United States Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, Award DE-SC0008664.

  11. A holistic approach to determine tree structural complexity based on laser scanning data and fractal analysis.

    Science.gov (United States)

    Seidel, Dominik

    2018-01-01

    The three-dimensional forest structure affects many ecosystem functions and services provided by forests. As forests are made of trees it seems reasonable to approach their structure by investigating individual tree structure. Based on three-dimensional point clouds from laser scanning, a newly developed holistic approach is presented that enables to calculate the box dimension as a measure of structural complexity of individual trees using fractal analysis. It was found that the box dimension of trees was significantly different among the tested species, among trees belonging to the same species but exposed to different growing conditions (at gap vs. forest interior) or to different kinds of competition (intraspecific vs. interspecific). Furthermore, it was shown that the box dimension is positively related to the trees' growth rate. The box dimension was identified as an easy to calculate measure that integrates the effect of several external drivers of tree structure, such as competition strength and type, while simultaneously providing information on structure-related properties, like tree growth.

  12. Determination of crystal structures by x-ray diffraction: applications to a lanthanide complex and a natural organic compound

    International Nuclear Information System (INIS)

    Miranda, J.M. de.

    1986-01-01

    The study fir determining crystal structures of the Ho (ReO sub(4)) sub(3) 4 TDTD 3 H sub(2) O complex and the natural organic compound C sub(14) H sub(16) O sub(6) by X-ray diffraction are presented. The experimental equipments are described in details. (M.C.K.)

  13. Does structural complexity determine the morphology of assemblages? An experimental test on three continents.

    Science.gov (United States)

    Gibb, Heloise; Parr, Catherine L

    2013-01-01

    Understanding how species will respond to global change depends on our ability to distinguish generalities from idiosyncrasies. For diverse, but poorly known taxa, such as insects, species traits may provide a short-cut to predicting species turnover. We tested whether ant traits respond consistently to habitat complexity across geographically independent ant assemblages, using an experimental approach and baits. We repeated our study in six paired simple and complex habitats on three continents with distinct ant faunas. We also compared traits amongst ants with different foraging strategies. We hypothesised that ants would be larger, broader, have longer legs and more dorsally positioned eyes in simpler habitats. In agreement with predictions, ants had longer femurs and dorsally positioned eyes in simple habitats. This pattern was most pronounced for ants that discovered resources. Body size and pronotum width responded as predicted for experimental treatments, but were inconsistent across continents. Monopolising ants were smaller, with shorter femurs than those that occupied or discovered resources. Consistent responses for several traits suggest that many, but not all, aspects of morphology respond predictably to habitat complexity, and that foraging strategy is linked with morphology. Some traits thus have the potential to be used to predict the direction of species turnover, changes in foraging strategy and, potentially, evolution in response to changes in habitat structure.

  14. Does structural complexity determine the morphology of assemblages? An experimental test on three continents.

    Directory of Open Access Journals (Sweden)

    Heloise Gibb

    Full Text Available Understanding how species will respond to global change depends on our ability to distinguish generalities from idiosyncrasies. For diverse, but poorly known taxa, such as insects, species traits may provide a short-cut to predicting species turnover. We tested whether ant traits respond consistently to habitat complexity across geographically independent ant assemblages, using an experimental approach and baits. We repeated our study in six paired simple and complex habitats on three continents with distinct ant faunas. We also compared traits amongst ants with different foraging strategies. We hypothesised that ants would be larger, broader, have longer legs and more dorsally positioned eyes in simpler habitats. In agreement with predictions, ants had longer femurs and dorsally positioned eyes in simple habitats. This pattern was most pronounced for ants that discovered resources. Body size and pronotum width responded as predicted for experimental treatments, but were inconsistent across continents. Monopolising ants were smaller, with shorter femurs than those that occupied or discovered resources. Consistent responses for several traits suggest that many, but not all, aspects of morphology respond predictably to habitat complexity, and that foraging strategy is linked with morphology. Some traits thus have the potential to be used to predict the direction of species turnover, changes in foraging strategy and, potentially, evolution in response to changes in habitat structure.

  15. Introduction to crystal structure determination methods using x-ray diffraction: application to some rare earth complexes

    International Nuclear Information System (INIS)

    Oliveira, M.A. de.

    1986-01-01

    This work is composed by a theoretical introduction studying crystal concept, interaction between X-ray and crystal medium, and methods for determining small molecular structures applied in solution of crystal structures of praseodymium, neodymium and europium complexes with perrhenate and trans - 1,4 - dithiane - 1,4 - dioxide, (TDTD), which general formula is [ Ln (H sub(2) O) sub(4) (η-TDTD) (η'Re O sub(4)) (μ-η sup(2)-TDTD)] sub(n) (Re O sub(4)) sub(2n). nTDTD, where, Ln = Eu, Pr, Nd and methyl-2,6-anhydrous-3-azido-4-0-benzoyl-3-deoxy-α-D-iodo pyranoside. The structure of C sub(14) H sub(15) N sub(3) O sub(5) organic complex was determined using direct methods. (M.C.K.)

  16. Relating Topological Determinants of Complex Networks to Their Spectral Properties: Structural and Dynamical Effects

    Science.gov (United States)

    Castellano, Claudio; Pastor-Satorras, Romualdo

    2017-10-01

    The largest eigenvalue of a network's adjacency matrix and its associated principal eigenvector are key elements for determining the topological structure and the properties of dynamical processes mediated by it. We present a physically grounded expression relating the value of the largest eigenvalue of a given network to the largest eigenvalue of two network subgraphs, considered as isolated: the hub with its immediate neighbors and the densely connected set of nodes with maximum K -core index. We validate this formula by showing that it predicts, with good accuracy, the largest eigenvalue of a large set of synthetic and real-world topologies. We also present evidence of the consequences of these findings for broad classes of dynamics taking place on the networks. As a by-product, we reveal that the spectral properties of heterogeneous networks built according to the linear preferential attachment model are qualitatively different from those of their static counterparts.

  17. Synthesis and structure determination of a stable organometallic uranium(V) imine complex and its isolobal anionic U(IV)-ate complex

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, M.; Botoshanskii, M.; Eisen, M.S. [Schulich Faculty of Chemistry, and Institute of Catalysis Science and Technology, Technion Israel Institute of Technology, Haifa (Israel); Bannenberg, Th.; Tamm, M. [Institut fur Anorganische und Analytische Chemie, Technische Universitat Braunschweig (Germany)

    2010-06-15

    The reaction of one equivalent of Cp*{sub 2}UCl{sub 2} with 2-(trimethylsilyl-imino)-1,3-di-tert-butyl-imidazoline in boiling toluene afforded a one electron oxidation of the uranium metal and the opening of the N-heterocyclic ring, resulting in the formation of an organometallic uranium(V) imine complex. This complex crystallized with one molecule of toluene in the unit cell, and its solid-state structure was determined by X-ray diffraction analysis. When the same reaction was performed in perdeuterated toluene, a myriad of organometallic complexes were obtained, however, when equimolar amounts of water were used in toluene, the same complex was obtained, and its solid state characterization shows two independent molecules in the unit cell with an additional water molecule. For comparison of the geometric parameters, the corresponding isolobal anionic uranium(IV) complex [Cp*{sub 2}UCl{sub 3}]{sup -} was synthesized by the reaction of Cp*{sub 2}UCl{sub 2} with 1,3-di-tert-butyl-imidazolium chloride, and the resulting U(IV)-ate complex was characterized by X-ray diffraction analysis. (authors)

  18. Mechanism of mechanochemical synthesis of complex oxides and the peculiarities of their nano-structurization determining sintering

    Directory of Open Access Journals (Sweden)

    Zyryanov V.V.

    2005-01-01

    Full Text Available A mechanism of superfast mechanosynthesis reaction for oxide systems is proposed on the base of a dynamics study. The threshold effect and linear dependence of the chemical response on the effective temperature of the reaction zone are established. Major factors are determined: molecular mass of reagents, enthalpy and difference of reagents in Mohs’s hardness, which also influence the composition of the primary product. Primary acts are characterized by a superfast roller mechanism of mass transfer with the formation of a transient dynamic state (D*. Secondary acts slowly approximate the composition of the product to the composition of the starting mixture by diffusion mass transfer in a deformation mixing regime with a contribution of a rotation (roller mechanism. The list of structure types for complex oxides derived by mechanosynthesis includes perovskites, fluorites, pyrochlors, sheelites, and some other ones. Powders of crystal products display multilevel structurization. In all studied complex oxides strong disordering of the “anti-glass” type was observed. The mechanism of sintering was studied in BaTiO3 powders of different origin and in metastable complex oxides derived by mechanosynthesis. The major contribution in shrinkage belongs to rearrangements of crystalline particles as a whole. Structure transformations accompany, as a rule, sintering of inhomogeneous powders derived by mechanosynthesis.

  19. Well-defined azazirconacyclopropane complexes supported on silica structurally determined by 2D NMR comparative elucidation

    KAUST Repository

    El Eter, Mohamad; Hamzaoui, Bilel; Abou-Hamad, Edy; Pelletier, Jeremie; Basset, Jean-Marie

    2013-01-01

    Grafting of Zr(NMe2)4 on mesoporous silica SBA-15 afforded selectively well-defined surface species SiOZr(NMe2) (η2NMeCH2). 2D solid-state NMR (1H- 13C HETCOR, Multiple Quantum) experiments have shown a unique structural rearrangement occurring on the immobilised zirconium bis methylamido ligand. © The Royal Society of Chemistry 2013.

  20. Is the largest aqueous gold cluster a superatom complex? Electronic structure & optical response of the structurally determined Au146(p-MBA)57.

    Science.gov (United States)

    López-Lozano, Xóchitl; Plascencia-Villa, G; Calero, G; Whetten, R L; Weissker, Hans-Christian

    2017-12-07

    The new water-soluble gold cluster Au 146 (p-MBA) 57 , the structure of which has been recently determined at sub-atomic resolution by Vergara et al., is the largest aqueous gold cluster ever structurally determined and likewise the smallest cluster with a stacking fault. The core presents a twinned truncated octahedron, while additional peripheral gold atoms follow a C 2 rotational symmetry. According to the usual counting rules of the superatom complex (SAC) model, the compound attains a number of 92 SAC electrons if the overall net charge is 3- (three additional electrons). As this is the number of electrons required for a major shell closing, the question arises of whether Au 146 (p-MBA) 57 should be regarded as a superatom complex. Starting from the experimental coordinates we have analyzed the structure using density-functional theory. The optimized (relaxed) structure retains all the connectivity of the experimental coordinates, while removing much of its irregularities in interatomic distances, thereby enhancing the C 2 -symmetry feature. On analyzing the angular-momentum-projected states, we show that, despite a small gap, the electronic structure does not exhibit SAC model character. In addition, optical absorption spectra are found to be relatively smooth compared to the example of the Au 144 (SR) 60 cluster. The Au 146 (SR) 57 does not derive its stability from SAC character; it cannot be considered as a superatom complex.

  1. Structure of the Human FANCL RING-Ube2T Complex Reveals Determinants of Cognate E3-E2 Selection

    Science.gov (United States)

    Hodson, Charlotte; Purkiss, Andrew; Miles, Jennifer Anne; Walden, Helen

    2014-01-01

    Summary The combination of an E2 ubiquitin-conjugating enzyme with an E3 ubiquitin-ligase is essential for ubiquitin modification of a substrate. Moreover, the pairing dictates both the substrate choice and the modification type. The molecular details of generic E3-E2 interactions are well established. Nevertheless, the determinants of selective, specific E3-E2 recognition are not understood. There are ∼40 E2s and ∼600 E3s giving rise to a possible ∼24,000 E3-E2 pairs. Using the Fanconi Anemia pathway exclusive E3-E2 pair, FANCL-Ube2T, we report the atomic structure of the FANCL RING-Ube2T complex, revealing a specific and extensive network of additional electrostatic and hydrophobic interactions. Furthermore, we show that these specific interactions are required for selection of Ube2T over other E2s by FANCL. PMID:24389026

  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. Absolute band structure determination on naturally occurring rutile with complex chemistry: Implications for mineral photocatalysis on both Earth and Mars

    Science.gov (United States)

    Li, Yan; Xu, Xiaoming; Li, Yanzhang; Ding, Cong; Wu, Jing; Lu, Anhuai; Ding, Hongrui; Qin, Shan; Wang, Changqiu

    2018-05-01

    Rutile is the most common and stable form of TiO2 that ubiquitously existing on Earth and other terrestrial planets like Mars. Semiconducting mineral such as rutile-based photoredox reactions have been considered to play important roles in geological times. However, due to the inherent complexity in chemistry, the precision determination on band structure of natural rutile and the theoretical explanation on its solar-driven photochemistry have been hardly seen yet. Considering the multiple minor and trace elements in natural rutile, we firstly obtained the single-crystal crystallography, mineralogical composition and defects characteristic of the rutile sample by using both powder and single crystal X-ray diffraction, electron microprobe analysis and X-ray photoelectron spectroscopy. Then, the band gap was accurately determined by synchrotron-based O K-edge X-ray absorption and emission spectra, which was firstly applied to natural rutile due to its robustness on compositions and defects. The absolute band edges of the rutile sample was calculated by considering the electronegativity of the atoms, band gap and point of zero charge. Besides, after detecting the defect energy levels by photoluminescence spectra, we drew the schematic band structure of natural rutile. The band gap (2.7 eV) of natural rutile was narrower than that of synthetic rutile (3.0 eV), and the conduction and valence band edges of natural rutile at pH = pHPZC were determined to be -0.04 V and 2.66 V (vs. NHE), respectively. The defect energy levels located at nearly the middle position of the forbidden band. Further, we used theoretical calculations to verify the isomorphous substitution of Fe and V for Ti gave rise to the distortion of TiO6 octahedron and created vacancy defects in natural rutile. Based on density functional theory, the narrowed band gap was interpreted to the contribution of Fe-3d and V-3d orbits, and the defect energy state was formed by hybridization of O-2p and Fe/V/Ti-3d

  4. Experimental/analytical determination of optimal piezoelectric actuator locations on complex structures based on the actuator power factor

    OpenAIRE

    Bhargava, Adesh

    1995-01-01

    The actuator power factor is defined as the ratio of the total dissipative mechanical power of a PZT actuator to the total supplied electrical power to the PZT actuator. If measured experimentally, it can be used to optinlize the actuator location and configuration for complex structures. The concept of actuator power factor is based on the ability of an integrated induced strain actuator such as a PZT actuator to transfer supplied electrical energy into structural mechanical energy. For a gi...

  5. 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.

  6. Complex photonic structures

    International Nuclear Information System (INIS)

    Wiersma, D.S.

    2013-01-01

    We discuss in detail the optical properties of complex photonic structures, in particular those with a dominating disorder component. We will focus on their general transport properties, as well as on their use as light sources (random lasers). The basis for the theory of multiple light scattering in random systems will be explained as a tutorial introduction to the topic, including the explicit calculation of the effect of coherent backscattering. We will discuss various structures that go beyond regular disordered ones, in particular Levy glasses, liquid crystals, and quasicrystals, and show examples of their optical properties both from a conceptual and practical point of view.

  7. Complex band structure and electronic transmission eigenchannels

    DEFF Research Database (Denmark)

    Jensen, Anders; Strange, Mikkel; Smidstrup, Soren

    2017-01-01

    and complex band structure, in this case individual eigenchannel transmissions and different complex bands. We present calculations of decay constants for the two most conductive states as determined by complex band structure and standard DFT Landauer transport calculations for one semi-conductor and two...

  8. Small structural changes on a hydroquinone scaffold determine the complex I inhibition or uncoupling of tumoral oxidative phosphorylation

    Energy Technology Data Exchange (ETDEWEB)

    Urra, Félix A., E-mail: felix.urra@qf.uchile.cl [Programa de Farmacología Molecular y Clínica, Instituto de Ciencias Biomédicas (ICBM), Facultad de Medicina, Universidad de Chile, Independencia 1027, Casilla 7, Santiago (Chile); Córdova-Delgado, Miguel [Departamento de Química Orgánica y Físico-Química, Facultad de Ciencias Químicas y Farmacéuticas, Universidad de Chile, Casilla 233, Santiago 1 (Chile); Lapier, Michel; Orellana-Manzano, Andrea [Programa de Farmacología Molecular y Clínica, Instituto de Ciencias Biomédicas (ICBM), Facultad de Medicina, Universidad de Chile, Independencia 1027, Casilla 7, Santiago (Chile); Acevedo-Arévalo, Luis; Pessoa-Mahana, Hernán; González-Vivanco, Jaime M. [Departamento de Química Orgánica y Físico-Química, Facultad de Ciencias Químicas y Farmacéuticas, Universidad de Chile, Casilla 233, Santiago 1 (Chile); Martínez-Cifuentes, Maximiliano [Instituto de Química de Recursos Naturales, Universidad de Talca, Casilla 747, Talca (Chile); and others

    2016-01-15

    Mitochondria participate in several distinctiveness of cancer cell, being a promising target for the design of anti-cancer compounds. Previously, we described that ortho-carbonyl hydroquinone scaffold 14 inhibits the complex I-dependent respiration with selective anti-proliferative effect on mouse mammary adenocarcinoma TA3/Ha cancer cells; however, the structural requirements of this hydroquinone scaffold to affect the oxidative phosphorylation (OXPHOS) of cancer cells have not been studied in detail. Here, we characterize the mitochondrial metabolism of TA3/Ha cancer cells, which exhibit a high oxidative metabolism, and evaluate the effect of small structural changes of the hydroquinone scaffold 14 on the respiration of this cell line. Our results indicate that these structural changes modify the effect on OXPHOS, obtaining compounds with three alternative actions: inhibitors of complex I-dependent respiration, uncoupler of OXPHOS and compounds with both actions. To confirm this, the effect of a bicyclic hydroquinone (9) was evaluated in isolated mitochondria. Hydroquinone 9 increased mitochondrial respiration in state 4o without effects on the ADP-stimulated respiration (state 3{sub ADP}), decreasing the complexes I and II-dependent respiratory control ratio. The effect on mitochondrial respiration was reversed by 6-ketocholestanol addition, indicating that this hydroquinone is a protonophoric uncoupling agent. In intact TA3/Ha cells, hydroquinone 9 caused mitochondrial depolarization, decreasing intracellular ATP and NAD(P)H levels and GSH/GSSG ratio, and slightly increasing the ROS levels. Moreover, it exhibited selective NAD(P)H availability-dependent anti-proliferative effect on cancer cells. Therefore, our results indicate that the ortho-carbonyl hydroquinone scaffold offers the possibility to design compounds with specific actions on OXPHOS of cancer cells. - Highlights: • Small changes on a hydroquinone scaffold modify the action on OXPHOS of cancer

  9. Determinants of Complexity of Sovereign Debt Negotiation

    Directory of Open Access Journals (Sweden)

    Lidia Mesjasz

    2016-07-01

    Full Text Available The situation on all kinds of financial markets is determined by their increasing complexity. Negotiation of sovereign debt is also a complex endeavor. Its complexity results both from structural characteristics - number of actors, problems of coordination, communication, cooperation and conflict and from cognitive limitations. The survey of literature on sovereign debt management shows that no research has been done on complexity of sovereign debt management, and sovereign debt negotiation in particular. The aim of the paper is to provide initial framework concepts of complexity of sovereign debt restructuring negotiation referring to a universal collection of characteristics of negotiation. A model of debt restructuring negotiation is elaborated and a set of its complexity- related characteristics is proposed.

  10. Understanding the complex determinants of height and adiposity in disadvantaged daycare preschoolers in Salvador, NE Brazil through structural equation modelling.

    Science.gov (United States)

    Lander, Rebecca L; Williams, Sheila M; Costa-Ribeiro, Hugo; Mattos, Angela P; Barreto, Danile L; Houghton, Lisa A; Bailey, Karl B; Lander, Alastair G; Gibson, Rosalind S

    2015-10-23

    Earlier we reported on growth and adiposity in a cross-sectional study of disadvantaged Brazilian preschoolers. Here we extend the work on these children, using structural equation modelling (SEM) to gather information on the complex relationships between the variables influencing height and adiposity. We hope this information will help improve the design and effectiveness of future interventions for preschoolers. In 376 preschoolers aged 3-6 years attending seven philanthropic daycares in Salvador, we used SEM to examine direct and indirect relationships among biological (sex, ethnicity, birth order, maternal height and weight), socio-economic, micronutrient (haemoglobin, serum selenium and zinc), and environmental (helminths, de-worming) variables on height and adiposity, as reflected by Z-scores for height-for-age (HAZ) and body mass index (BMIZ). Of the children, 11 % had HAZ  1. Of their mothers, 8 % had short stature, and 50 % were overweight or obese. Based on standardized regression coefficients, significant direct effects (p growth, helminth infection was a modifiable risk factor directly and indirectly affecting HAZ and BMIZ, respectively. Hence the WHO de-worming recommendation should include preschoolers living in at-risk environments as well as school-aged children.

  11. Convenient method for resolving degeneracies due to symmetry of the magnetic susceptibility tensor and its application to pseudo contact shift-based protein–protein complex structure determination

    International Nuclear Information System (INIS)

    Kobashigawa, Yoshihiro; Saio, Tomohide; Ushio, Masahiro; Sekiguchi, Mitsuhiro; Yokochi, Masashi; Ogura, Kenji; Inagaki, Fuyuhiko

    2012-01-01

    Pseudo contact shifts (PCSs) induced by paramagnetic lanthanide ions fixed in a protein frame provide long-range distance and angular information, and are valuable for the structure determination of protein–protein and protein–ligand complexes. We have been developing a lanthanide-binding peptide tag (hereafter LBT) anchored at two points via a peptide bond and a disulfide bond to the target proteins. However, the magnetic susceptibility tensor displays symmetry, which can cause multiple degenerated solutions in a structure calculation based solely on PCSs. Here we show a convenient method for resolving this degeneracy by changing the spacer length between the LBT and target protein. We applied this approach to PCS-based rigid body docking between the FKBP12-rapamycin complex and the mTOR FRB domain, and demonstrated that degeneracy could be resolved using the PCS restraints obtained from two-point anchored LBT with two different spacer lengths. The present strategy will markedly increase the usefulness of two-point anchored LBT for protein complex structure determination.

  12. Convenient method for resolving degeneracies due to symmetry of the magnetic susceptibility tensor and its application to pseudo contact shift-based protein-protein complex structure determination

    Energy Technology Data Exchange (ETDEWEB)

    Kobashigawa, Yoshihiro; Saio, Tomohide [Hokkaido University, Department of Structural Biology, Faculty of Advanced Life Science (Japan); Ushio, Masahiro [Hokkaido University, Graduate School of Life Science (Japan); Sekiguchi, Mitsuhiro [Astellas Pharma Inc., Analysis and Pharmacokinetics Research Labs, Department of Drug Discovery (Japan); Yokochi, Masashi; Ogura, Kenji; Inagaki, Fuyuhiko, E-mail: finagaki@pharm.hokudai.ac.jp [Hokkaido University, Department of Structural Biology, Faculty of Advanced Life Science (Japan)

    2012-05-15

    Pseudo contact shifts (PCSs) induced by paramagnetic lanthanide ions fixed in a protein frame provide long-range distance and angular information, and are valuable for the structure determination of protein-protein and protein-ligand complexes. We have been developing a lanthanide-binding peptide tag (hereafter LBT) anchored at two points via a peptide bond and a disulfide bond to the target proteins. However, the magnetic susceptibility tensor displays symmetry, which can cause multiple degenerated solutions in a structure calculation based solely on PCSs. Here we show a convenient method for resolving this degeneracy by changing the spacer length between the LBT and target protein. We applied this approach to PCS-based rigid body docking between the FKBP12-rapamycin complex and the mTOR FRB domain, and demonstrated that degeneracy could be resolved using the PCS restraints obtained from two-point anchored LBT with two different spacer lengths. The present strategy will markedly increase the usefulness of two-point anchored LBT for protein complex structure determination.

  13. Structural aspects of inotropic bipyridine binding. Crystal structure determination to 1.9 A of the human serum transthyretin-milrinone complex.

    Science.gov (United States)

    Wojtczak, A; Luft, J R; Cody, V

    1993-03-25

    The crystal structure of human transthyretin (TTR) complexed with milrinone (2-methyl-5-cyano-3,4'-bipyridin-6(1H)-one), a positive inotropic cardiac agent, has been refined to R = 17.4% for 8-1.9-A resolution data. This report provides the first detailed description of protein interactions for an inotropic bipyridine agent which is an effective thyroid hormone binding competitor to transthyretin. Milrinone is bound along the 2-fold axis in the binding site with its substituted pyridone ring located deep within the channel of the two identical binding domains of the TTR tetramer. In this orientation the 5-cyano group occupies the same site as the 3'-iodine in the TTR complex with 3,3'-diiodothyronine (Wojtczak, A., Luft, J., and Cody, V. (1992) J. Biol. Chem. 267, 353-357), which is 3.5 A deeper in the channel than thyroxine (Blake, C. C. F., and Oately, S. J., (1977) Nature 268, 115-120). These structural results confirm computer modeling studies of milrinone structural homology with thyroxine and its TTR binding interactions and explain the effectiveness of milrinone competition for thyroxine binding to TTR. To understand the weaker binding affinity of the parent inotropic drug, amrinone (5-amino-3,4'-bipyridin-6(1H)-one), modeling studies of its TTR binding were carried out which indicate that the 5-amino group cannot participate in strong interactions with TTR and the lack of the 2-methyl further weakens amrinone binding.

  14. Chemistry and structure of technetium complexes

    International Nuclear Information System (INIS)

    Baldas, J.; Boas, J.F.; Bonnyman, J.; Williams, G.A.

    1983-01-01

    The structures of tris(2-aminobenzenethiolato) technetium(VI) and dichlorobis(diethyldithiocarbamato) thionitrosyltechnetium(V) have been determined by single crystal x-ray diffraction analysis. The preparation and chemistry of thiocyanato complexes of technetium have been investigated

  15. Low-temperature neutron structure determinations of a series of scorpionate complexes of molybdenum containing B sbnd H sbnd Mo agostic bonds

    Science.gov (United States)

    Piccoli, Paula M. B.; Cowan, John A.; Schultz, Arthur J.; Koetzle, Thomas F.; Yap, Glenn P. A.; Trofimenko, Swiatoslaw

    2008-11-01

    The structures of four dihydrobis(pyrazol-1-yl)borate (Bp) complexes of molybdenum have been determined at low temperature by single crystal neutron diffraction in order to accurately characterize the three-center B sbnd H sbnd Mo agostic bonding. The B sbnd H1A (agostic) distance is found to be elongated by about 0.05-0.08 Å compared to the B sbnd H1B distance (not agostically bound to the metal center). This systematic study of a series of molecules with different substituents on the Bp ligand permits us to examine the effects of electronic and steric factors on the overall structure and bonding, and particularly on the agostic bond. It is observed that a closer approach of H1A to Mo leads to a longer trans-Mo sbnd CO bond distance, analogous to the trans hydride structural effect in hydride complexes. In addition Fenske-Hall calculations were performed on these complexes, and the results are reported herein.

  16. Structural determinants of enzyme binding affinity: the E1 component of pyruvate dehydrogenase from Escherichia coli in complex with the inhibitor thiamin thiazolone diphosphate.

    Science.gov (United States)

    Arjunan, Palaniappa; Chandrasekhar, Krishnamoorthy; Sax, Martin; Brunskill, Andrew; Nemeria, Natalia; Jordan, Frank; Furey, William

    2004-03-09

    Thiamin thiazolone diphosphate (ThTDP), a potent inhibitor of the E1 component from the Escherichia coli pyruvate dehydrogenase multienzyme complex (PDHc), binds to the enzyme with greater affinity than does the cofactor thiamin diphosphate (ThDP). To identify what determines this difference, the crystal structure of the apo PDHc E1 component complex with ThTDP and Mg(2+) has been determined at 2.1 A and compared to the known structure of the native holoenzyme, PDHc E1-ThDP-Mg(2+) complex. When ThTDP replaces ThDP, reorganization occurs in the protein structure in the vicinity of the active site involving positional and conformational changes in some amino acid residues, a change in the V coenzyme conformation, addition of new hydration sites, and elimination of others. These changes culminate in an increase in the number of hydrogen bonds to the protein, explaining the greater affinity of the apoenzyme for ThTDP. The observed hydrogen bonding pattern is not an invariant feature of ThDP-dependent enzymes but rather specific to this enzyme since the extra hydrogen bonds are made with nonconserved residues. Accordingly, these sequence-related hydrogen bonding differences likewise explain the wide variation in the affinities of different thiamin-dependent enzymes for ThTDP and ThDP. The sequence of each enzyme determines its ability to form hydrogen bonds to the inhibitor or cofactor. Mechanistic roles are suggested for the aforementioned reorganization and its reversal in PDHc E1 catalysis: to promote substrate binding and product release. This study also provides additional insight into the role of water in enzyme inhibition and catalysis.

  17. Identification of the first small-molecule ligand of the neuronal receptor sortilin and structure determination of the receptor–ligand complex

    Energy Technology Data Exchange (ETDEWEB)

    Andersen, Jacob Lauwring, E-mail: jla@mb.au.dk [Aarhus University, Gustav Wieds Vej 10C, 8000 Aarhus C (Denmark); Schrøder, Tenna Juul; Christensen, Søren [H. Lundbeck A/S, Ottiliavej 9, 2500 Valby (Denmark); Strandbygård, Dorthe [Aarhus University, Gustav Wieds Vej 10C, 8000 Aarhus C (Denmark); Pallesen, Lone Tjener [Aarhus University, Ole Worms Allé 3, 8000 Aarhus C (Denmark); García-Alai, Maria Marta [Aarhus University, Gustav Wieds Vej 10C, 8000 Aarhus C (Denmark); Lindberg, Samsa; Langgård, Morten; Eskildsen, Jørgen Calí; David, Laurent; Tagmose, Lena; Simonsen, Klaus Baek; Maltas, Philip James; Rønn, Lars Christian Biilmann; Jong, Inge E. M. de; Malik, Ibrahim John; Egebjerg, Jan; Karlsson, Jens-Jacob [H. Lundbeck A/S, Ottiliavej 9, 2500 Valby (Denmark); Uppalanchi, Srinivas; Sakumudi, Durga Rao; Eradi, Pradheep [GVK BioScience, Plot No. 28 A, IDA Nacharam, Hyderabad 500 076 (India); Watson, Steven P., E-mail: jla@mb.au.dk [H. Lundbeck A/S, Ottiliavej 9, 2500 Valby (Denmark); Thirup, Søren, E-mail: jla@mb.au.dk [Aarhus University, Gustav Wieds Vej 10C, 8000 Aarhus C (Denmark)

    2014-02-01

    The identification of the first small-molecule ligand of the neuronal receptor sortilin and structure determination of the receptor–ligand complex are reported. Sortilin is a type I membrane glycoprotein belonging to the vacuolar protein sorting 10 protein (Vps10p) family of sorting receptors and is most abundantly expressed in the central nervous system. Sortilin has emerged as a key player in the regulation of neuronal viability and has been implicated as a possible therapeutic target in a range of disorders. Here, the identification of AF40431, the first reported small-molecule ligand of sortilin, is reported. Crystals of the sortilin–AF40431 complex were obtained by co-crystallization and the structure of the complex was solved to 2.7 Å resolution. AF40431 is bound in the neurotensin-binding site of sortilin, with the leucine moiety of AF40431 mimicking the binding mode of the C-terminal leucine of neurotensin and the 4-methylumbelliferone moiety of AF40431 forming π-stacking with a phenylalanine.

  18. Identification of the first small-molecule ligand of the neuronal receptor sortilin and structure determination of the receptor–ligand complex

    International Nuclear Information System (INIS)

    Andersen, Jacob Lauwring; Schrøder, Tenna Juul; Christensen, Søren; Strandbygård, Dorthe; Pallesen, Lone Tjener; García-Alai, Maria Marta; Lindberg, Samsa; Langgård, Morten; Eskildsen, Jørgen Calí; David, Laurent; Tagmose, Lena; Simonsen, Klaus Baek; Maltas, Philip James; Rønn, Lars Christian Biilmann; Jong, Inge E. M. de; Malik, Ibrahim John; Egebjerg, Jan; Karlsson, Jens-Jacob; Uppalanchi, Srinivas; Sakumudi, Durga Rao; Eradi, Pradheep; Watson, Steven P.; Thirup, Søren

    2014-01-01

    The identification of the first small-molecule ligand of the neuronal receptor sortilin and structure determination of the receptor–ligand complex are reported. Sortilin is a type I membrane glycoprotein belonging to the vacuolar protein sorting 10 protein (Vps10p) family of sorting receptors and is most abundantly expressed in the central nervous system. Sortilin has emerged as a key player in the regulation of neuronal viability and has been implicated as a possible therapeutic target in a range of disorders. Here, the identification of AF40431, the first reported small-molecule ligand of sortilin, is reported. Crystals of the sortilin–AF40431 complex were obtained by co-crystallization and the structure of the complex was solved to 2.7 Å resolution. AF40431 is bound in the neurotensin-binding site of sortilin, with the leucine moiety of AF40431 mimicking the binding mode of the C-terminal leucine of neurotensin and the 4-methylumbelliferone moiety of AF40431 forming π-stacking with a phenylalanine

  19. Structural determination of importin alpha in complex with beak and feather disease virus capsid nuclear localization signal

    International Nuclear Information System (INIS)

    Patterson, Edward I.; Dombrovski, Andrew K.; Swarbrick, Crystall M.D.; Raidal, Shane R.; Forwood, Jade K.

    2013-01-01

    Highlights: •Circovirus capsid proteins contain large nuclear localization signals (NLS). •A method of nuclear import has not been elucidated. •Beak and feather disease virus (BFDV) capsid NLS was crystallized with importin α. •The structure showed BFDV NLS binding to the major site of importin α. •Result shows implications for mechanism of nuclear transport for all circoviruses. -- Abstract: Circoviruses represent a rapidly increasing genus of viruses that infect a variety of vertebrates. Replication requires shuttling viral molecules into the host cell nucleus, a process facilitated by capsid-associated protein (Cap). Whilst a nuclear localization signal (NLS) has been shown to mediate nuclear translocation, the mode of nuclear transport remains to be elucidated. To better understand this process, beak and feather disease virus (BFDV) Cap NLS was crystallized with nuclear import receptor importin-α (Impα). Diffraction yielded structural data to 2.9 Å resolution, and the binding site on both Impα and BFDV Cap NLS were well resolved. The binding mechanism for the major site is likely conserved across circoviruses as supported by the similarity of NLSs in circovirus Caps. This finding illuminates a crucial step for infection of host cells by this viral family, and provides a platform for rational drug design against the binding interface

  20. Determination of the complex refractive index segments of turbid sample with multispectral spatially modulated structured light and models approximation

    Science.gov (United States)

    Meitav, Omri; Shaul, Oren; Abookasis, David

    2017-09-01

    Spectral data enabling the derivation of a biological tissue sample's complex refractive index (CRI) can provide a range of valuable information in the clinical and research contexts. Specifically, changes in the CRI reflect alterations in tissue morphology and chemical composition, enabling its use as an optical marker during diagnosis and treatment. In the present work, we report a method for estimating the real and imaginary parts of the CRI of a biological sample using Kramers-Kronig (KK) relations in the spatial frequency domain. In this method, phase-shifted sinusoidal patterns at single high spatial frequency are serially projected onto the sample surface at different near-infrared wavelengths while a camera mounted normal to the sample surface acquires the reflected diffuse light. In the offline analysis pipeline, recorded images at each wavelength are converted to spatial phase maps using KK analysis and are then calibrated against phase-models derived from diffusion approximation. The amplitude of the reflected light, together with phase data, is then introduced into Fresnel equations to resolve both real and imaginary segments of the CRI at each wavelength. The technique was validated in tissue-mimicking phantoms with known optical parameters and in mouse models of ischemic injury and heat stress. Experimental data obtained indicate variations in the CRI among brain tissue suffering from injury. CRI fluctuations correlated with alterations in the scattering and absorption coefficients of the injured tissue are demonstrated. This technique for deriving dynamic changes in the CRI of tissue may be further developed as a clinical diagnostic tool and for biomedical research applications. To the best of our knowledge, this is the first report of the estimation of the spectral CRI of a mouse head following injury obtained in the spatial frequency domain.

  1. Determinants of capital structure.

    Science.gov (United States)

    McCue, M J; Ozcan, Y A

    1992-01-01

    This study analyzes the determinants of hospital capital structure in a new market setting that are created by the financial pressures of prospective payment and the intense price competition among hospitals. Using California data, the study found hospital system affiliation, bed size, growth rate in revenues, operating risk, and asset structure affected both short- and long-term debt borrowings. In addition, percentage of uncompensated care, profitability, and payer mix influenced short-term borrowings while market conditions and ownership affected long-term borrowings. Most significant of all is the finding that smaller hospitals tend to borrow more, possibly because they cannot generate funds internally.

  2. Quaternary structure of the ATPase complex of human 26S proteasomes determined by chemical cross-linking

    DEFF Research Database (Denmark)

    Hartmann-Petersen, R; Tanaka, K; Hendil, K B

    2001-01-01

    and substrate specificity. Among the approximately 18 subunits of PA700 regulator, six are ATPases. The ATPases presumably recognize, unfold, and translocate substrates into the interior of the 26S proteasome. It is generally believed that the ATPases form a hexameric ring. By means of chemical cross......-linking, immunoprecipitation, and blotting, we have determined that the ATPases are organized in the order S6-S6'-S10b-S8-S4-S7. Additionally, we found cross-links between the ATPase S10b and the 20S proteasome subunit alpha6. Together with the previously known interaction between S8 and alpha1 and between S4 and alpha7......, these data establish the relative orientations of ATPases with respect to the 20S proteasome....

  3. Introduction to the structures determination methods using X-ray diffraction in monocrystals: application to some lanthanides and transition metals complexes with organic ligands

    International Nuclear Information System (INIS)

    Oliva, G.

    1983-01-01

    The crystal structure of the complexes Ln (Cl O 4 ) 3 .6[P O N H 2 (C 6 H 5 ) 2 ] where Ln = Eu, La, Cu[N H 2 (C H 3 ) 2 C C O 2 ] 2 , Ni Br 2 .4[As O(C 6 H 5 ) 3 ]. 8 H 2 O (green), Ni Br 2 .4[As O (C 6 H 5 ) 3 ]. 1,5 (C H 3 C 6 H 5 ).H 2 O (orange) and of the ligand P O N H 2 (C 6 H 5 ) 2 have been determined by X-ray diffraction. The complexes involving lanthanide ions refined to final R factors of R(Eu) = 0.125 and R(La) = 0.133 and the following main features were found: the crystal system is cubic; the cation is coordinated to six ligand oxygens in octahedral (Eu) and trigonal anti prismatic (La) configurations with the rate earths on positions of high symmetry (23 for Eu and 3-bar for La); the rest of the structures shows different degrees of disorder. In the light of the geometrical configuration, the occurrence of a strong band 5 D O - 7 F 2 in the fluorescence spectrum of the Eu complex, forbidden on symmetry grounds, is interpreted as a consequence of vibronic coupling. A splitting of the infrared ν P=0 band in the La complex is attributed to the presence of P = 0 groups non-equivalently bonded to the rare earth due to the disorder of this atom. (author)

  4. Complexity of Curved Glass Structures

    Science.gov (United States)

    Kosić, T.; Svetel, I.; Cekić, Z.

    2017-11-01

    Despite the increasing number of research on the architectural structures of curvilinear forms and technological and practical improvement of the glass production observed over recent years, there is still a lack of comprehensive codes and standards, recommendations and experience data linked to real-life curved glass structures applications regarding design, manufacture, use, performance and economy. However, more and more complex buildings and structures with the large areas of glass envelope geometrically complex shape are built every year. The aim of the presented research is to collect data on the existing design philosophy on curved glass structure cases. The investigation includes a survey about how architects and engineers deal with different design aspects of curved glass structures with a special focus on the design and construction process, glass types and structural and fixing systems. The current paper gives a brief overview of the survey findings.

  5. Structure of a complex of uridine phosphorylase from Yersinia pseudotuberculosis with the modified bacteriostatic antibacterial drug determined by X-ray crystallography and computer analysis

    Energy Technology Data Exchange (ETDEWEB)

    Balaev, V. V.; Lashkov, A. A., E-mail: alashkov83@gmail.com; Gabdoulkhakov, A. G.; Seregina, T. A.; Dontsova, M. V.; Mikhailov, A. M. [Russian Academy of Sciences, Shubnikov Institute of Crystallography (Russian Federation)

    2015-03-15

    Pseudotuberculosis and bubonic plague are acute infectious diseases caused by the bacteria Yersinia pseudotuberculosis and Yersinia pestis. These diseases are treated, in particular, with trimethoprim and its modified analogues. However, uridine phosphorylases (pyrimidine nucleoside phosphorylases) that are present in bacterial cells neutralize the action of trimethoprim and its modified analogues on the cells. In order to reveal the character of the interaction of the drug with bacterial uridine phosphorylase, the atomic structure of the unligated molecule of uridine-specific pyrimidine nucleoside phosphorylase from Yersinia pseudotuberculosis (YptUPh) was determined by X-ray diffraction at 1.7 Å resolution with high reliability (R{sub work} = 16.2, R{sub free} = 19.4%; r.m.s.d. of bond lengths and bond angles are 0.006 Å and 1.005°, respectively; DPI = 0.107 Å). The atoms of the amino acid residues of the functionally important secondary-structure elements—the loop L9 and the helix H8—of the enzyme YptUPh were located. The three-dimensional structure of the complex of YptUPh with modified trimethoprim—referred to as 53I—was determined by the computer simulation. It was shown that 53I is a pseudosubstrate of uridine phosphorylases, and its pyrimidine-2,4-diamine group is located in the phosphate-binding site of the enzyme YptUPh.

  6. Structure of a complex of uridine phosphorylase from Yersinia pseudotuberculosis with the modified bacteriostatic antibacterial drug determined by X-ray crystallography and computer analysis

    International Nuclear Information System (INIS)

    Balaev, V. V.; Lashkov, A. A.; Gabdoulkhakov, A. G.; Seregina, T. A.; Dontsova, M. V.; Mikhailov, A. M.

    2015-01-01

    Pseudotuberculosis and bubonic plague are acute infectious diseases caused by the bacteria Yersinia pseudotuberculosis and Yersinia pestis. These diseases are treated, in particular, with trimethoprim and its modified analogues. However, uridine phosphorylases (pyrimidine nucleoside phosphorylases) that are present in bacterial cells neutralize the action of trimethoprim and its modified analogues on the cells. In order to reveal the character of the interaction of the drug with bacterial uridine phosphorylase, the atomic structure of the unligated molecule of uridine-specific pyrimidine nucleoside phosphorylase from Yersinia pseudotuberculosis (YptUPh) was determined by X-ray diffraction at 1.7 Å resolution with high reliability (R work = 16.2, R free = 19.4%; r.m.s.d. of bond lengths and bond angles are 0.006 Å and 1.005°, respectively; DPI = 0.107 Å). The atoms of the amino acid residues of the functionally important secondary-structure elements—the loop L9 and the helix H8—of the enzyme YptUPh were located. The three-dimensional structure of the complex of YptUPh with modified trimethoprim—referred to as 53I—was determined by the computer simulation. It was shown that 53I is a pseudosubstrate of uridine phosphorylases, and its pyrimidine-2,4-diamine group is located in the phosphate-binding site of the enzyme YptUPh

  7. Structure of a complex of uridine phosphorylase from Yersinia pseudotuberculosis with the modified bacteriostatic antibacterial drug determined by X-ray crystallography and computer analysis

    Science.gov (United States)

    Balaev, V. V.; Lashkov, A. A.; Gabdoulkhakov, A. G.; Seregina, T. A.; Dontsova, M. V.; Mikhailov, A. M.

    2015-03-01

    Pseudotuberculosis and bubonic plague are acute infectious diseases caused by the bacteria Yersinia pseudotuberculosis and Yersinia pestis. These diseases are treated, in particular, with trimethoprim and its modified analogues. However, uridine phosphorylases (pyrimidine nucleoside phosphorylases) that are present in bacterial cells neutralize the action of trimethoprim and its modified analogues on the cells. In order to reveal the character of the interaction of the drug with bacterial uridine phosphorylase, the atomic structure of the unligated molecule of uridine-specific pyrimidine nucleoside phosphorylase from Yersinia pseudotuberculosis ( YptUPh) was determined by X-ray diffraction at 1.7 Å resolution with high reliability ( R work = 16.2, R free = 19.4%; r.m.s.d. of bond lengths and bond angles are 0.006 Å and 1.005°, respectively; DPI = 0.107 Å). The atoms of the amino acid residues of the functionally important secondary-structure elements—the loop L9 and the helix H8—of the enzyme YptUPh were located. The three-dimensional structure of the complex of YptUPh with modified trimethoprim—referred to as 53I—was determined by the computer simulation. It was shown that 53I is a pseudosubstrate of uridine phosphorylases, and its pyrimidine-2,4-diamine group is located in the phosphate-binding site of the enzyme YptUPh.

  8. Structure of the Mr 140,000 growth hormone-dependent insulin-like growth factor binding protein complex: Determination by reconstitution and affinity-labeling

    International Nuclear Information System (INIS)

    Baxter, R.C.; Martin, J.L.

    1989-01-01

    To determine the structure of the high molecular weight, growth hormone-dependent complex between the insulin-like growth factors (IGF-I and IGF-II) and their binding proteins in human serum, we have reconstituted the complex from its purified component proteins and analyzed it by gel electrophoresis and autoradiography after covalent cross-linking. The proteins tested in reconstitution mixtures were an acid-labile Mr 84,000-86,000 glycoprotein doublet (alpha subunit), an acid-stable Mr 47,000-53,000 glycoprotein doublet with IGF-binding activity (BP-53 or beta subunit), and IGF-I or IGF-II (gamma subunit). In incubations containing any one of the three subunits 125I-labeled and the other two unlabeled, identical 125I-labeled alpha-beta-gamma complexes of Mr 140,000 were formed. Minor bands of Mr 120,000 and 90,000 were also seen, thought to represent a partially deglycosylated form of the alpha-beta-gamma complex, and an alpha-gamma complex arising as a cross-linking artifact. When serum samples from subjects of various growth hormone status were affinity-labeled with IGF-II tracer, a growth hormone-dependent Mr 140,000 band was seen, corresponding to the reconstituted alpha-beta-gamma complex. Other growth hormone-dependent labeled bands, of Mr 90,000 (corresponding to alpha-gamma), Mr 55,000-60,000 (corresponding to labeled beta-subunit doublet), and smaller bands of Mr 38,000, 28,000, and 23,000-25,000 (corresponding to labeled beta-subunit degradation products), were also seen in the affinity-labeled serum samples and in the complex reconstituted from pure proteins. All were immunoprecipitable with an anti-BP-53 antiserum. We conclude that the growth hormone-dependent Mr 140,000 IGF-binding protein complex in human serum has three components: the alpha (acid-labile) subunit, the beta (binding) subunit, and the gamma (growth factor) subunit

  9. The structure of complex Lie groups

    CERN Document Server

    Lee, Dong Hoon

    2001-01-01

    Complex Lie groups have often been used as auxiliaries in the study of real Lie groups in areas such as differential geometry and representation theory. To date, however, no book has fully explored and developed their structural aspects.The Structure of Complex Lie Groups addresses this need. Self-contained, it begins with general concepts introduced via an almost complex structure on a real Lie group. It then moves to the theory of representative functions of Lie groups- used as a primary tool in subsequent chapters-and discusses the extension problem of representations that is essential for studying the structure of complex Lie groups. This is followed by a discourse on complex analytic groups that carry the structure of affine algebraic groups compatible with their analytic group structure. The author then uses the results of his earlier discussions to determine the observability of subgroups of complex Lie groups.The differences between complex algebraic groups and complex Lie groups are sometimes subtle ...

  10. Determinants of Hospital Casemix Complexity

    Science.gov (United States)

    Becker, Edmund R.; Steinwald, Bruce

    1981-01-01

    Using the Commission on Professional and Hospital Activities' Resource Need Index as a measure of casemix complexity, this paper examines the relative contributions of teaching commitment and other hospital characteristics, hospital service and insurer distributions, and area characteristics to variations in casemix complexity. The empirical estimates indicate that all three types of independent variables have a substantial influence. These results are discussed in light of recent casemix research as well as current policy implications. PMID:6799430

  11. Synthesis and structure of cerium nitrosocarbonylcyanmethanid complex

    International Nuclear Information System (INIS)

    Gerasimenko, H.; Scopenko, V.V.; Kapshuk, A.A.

    1998-01-01

    Full text: The complex compound [CeL 4 Dy 2 ]Na*2Ac (where L- nitrosocarbonylcyanmethanid, Dy -- dipyridile, Ac - acetone) were synthesised by interaction of cerium chloride and sodium nitrosocarbonylcyanmethanid from acetone solution. After two hours of mixing the dipyridil solution in acetone was added for complex stabilization. After filtration solution was put to desiccator for crystallisation. The complex was studied using IR- and UV-spectroscopy. The structure of the complex was determined using X-ray structure analysis. It was found that the structure of the complex belongs to orthorhombic Pna2(1) syngony with the unit cell parameters 17.010, 16.280 and 16.340Angstroms, respectively. It was found that cerium in the compound was eight co-ordinated. Four nitroso ligands were co-ordinated by bidentate bridge method and two dipyridiles by bidentate-cycle method

  12. Structural insights into transcription complexes

    NARCIS (Netherlands)

    Berger, I.; Blanco, A.G.; Boelens, R.; Cavarelli, J.; Coll, M.; Folkers, G.E.; Nie, Y.; Pogenberg, V.; Schultz, P.; Wilmanns, M.; Moras, D.; Poterszman, A.

    2011-01-01

    Control of transcription allows the regulation of cell activity in response to external stimuli and research in the field has greatly benefited from efforts in structural biology. In this review, based on specific examples from the European SPINE2-COMPLEXES initiative, we illustrate the impact of

  13. Complex DNA structures and structures of DNA complexes

    International Nuclear Information System (INIS)

    Chazin, W.J.; Carlstroem, G.; Shiow-Meei Chen; Miick, S.; Gomez-Paloma, L.; Smith, J.; Rydzewski, J.

    1994-01-01

    Complex DNA structures (for example, triplexes, quadruplexes, junctions) and DNA-ligand complexes are more difficult to study by NMR than standard DNA duplexes are because they have high molecular weights, show nonstandard or distorted local conformations, and exhibit large resonance linewidths and severe 1 H spectral overlap. These systems also tend to have limited solubility and may require specialized solution conditions to maintain favorable spectral characteristics, which adds to the spectroscopic difficulties. Furthermore, with more atoms in the system, both assignment and structure calculation become more challenging. In this article, we focus on demonstrating the current status of NMR studies of such systems and the limitations to further progress; we also indicate in what ways isotopic enrichment can be useful

  14. Complex DNA structures and structures of DNA complexes

    Energy Technology Data Exchange (ETDEWEB)

    Chazin, W.J.; Carlstroem, G.; Shiow-Meei Chen; Miick, S.; Gomez-Paloma, L.; Smith, J.; Rydzewski, J. [Scripps Research Institute, La Jolla, CA (United States)

    1994-12-01

    Complex DNA structures (for example, triplexes, quadruplexes, junctions) and DNA-ligand complexes are more difficult to study by NMR than standard DNA duplexes are because they have high molecular weights, show nonstandard or distorted local conformations, and exhibit large resonance linewidths and severe {sup 1}H spectral overlap. These systems also tend to have limited solubility and may require specialized solution conditions to maintain favorable spectral characteristics, which adds to the spectroscopic difficulties. Furthermore, with more atoms in the system, both assignment and structure calculation become more challenging. In this article, we focus on demonstrating the current status of NMR studies of such systems and the limitations to further progress; we also indicate in what ways isotopic enrichment can be useful.

  15. Structural Analysis of Complex Networks

    CERN Document Server

    Dehmer, Matthias

    2011-01-01

    Filling a gap in literature, this self-contained book presents theoretical and application-oriented results that allow for a structural exploration of complex networks. The work focuses not only on classical graph-theoretic methods, but also demonstrates the usefulness of structural graph theory as a tool for solving interdisciplinary problems. Applications to biology, chemistry, linguistics, and data analysis are emphasized. The book is suitable for a broad, interdisciplinary readership of researchers, practitioners, and graduate students in discrete mathematics, statistics, computer science,

  16. Synthesis, radiometric determination of functional groups, complexation

    International Nuclear Information System (INIS)

    Pompe, S.; Bubner, M.; Schmeide, K.; Heise, K.H.; Bernhard, G.; Nitsche, H.

    2000-01-01

    The interaction behavior of humic acids with uranium(VI) and the influence of humic substances on the migration behavior of uranium was investigated. A main focus of this work was the synthesis of four different humic acid model substances and their characterization and comparison to the natural humic acid from Aldrich. A radiometric method for the determination of humic acid functional groups was applied in addition to conventional methods for the determination of the functionality of humic acids. The humic acid model substances show functional and structural properties comparable to natural humic acids. Modified humic acids with blocked phenolic OH were synthesized to determine the influence of phenolic OH groups on the complexation behavior of humic acids. A synthesis method for 14 C-labeled humic acids with high specific activity was developed. The complexation behavior of synthetic and natural humic acids with uranium(VI) was investigated by X-ray absorption spectroscopy, laser-induced fluorescence spectroscopy and FTIR spectroscopy. The synthetic model substances show an interaction behavior with uranium(VI) that is comparable to natural humic acids. This points to the fact that the synthetic humic acids simulate the functionality of their natural analogues very well. For the first time the influence of phenolic OH groups on the complexation behavior of humic acids was investigated by applying a modified humic acid with blocked phenolic OH groups. The formation of a uranyl hydroxy humate complex was identified by laserspectroscopic investigations of the complexation of Aldrich humic acid with uranium(VI) at pH 7. The migration behavior of uranium in a sandy aquifer system rich is humic substances was investigated in column experiments. A part of uranium migrates non-retarded through the sediment, bound to humic colloids. The uranium migration behavior is strongly influenced by the kinetically controlled interaction processes of uranium with the humic colloids

  17. Determination of Irreducible Water Saturation from nuclear magnetic resonance based on fractal theory — a case study of sandstone with complex pore structure

    Science.gov (United States)

    Peng, L.; Pan, H.; Ma, H.; Zhao, P.; Qin, R.; Deng, C.

    2017-12-01

    The irreducible water saturation (Swir) is a vital parameter for permeability prediction and original oil and gas estimation. However, the complex pore structure of the rocks makes the parameter difficult to be calculated from both laboratory and conventional well logging methods. In this study, an effective statistical method to predict Swir is derived directly from nuclear magnetic resonance (NMR) data based on fractal theory. The spectrum of transversal relaxation time (T2) is normally considered as an indicator of pore size distribution, and the micro- and meso-pore's fractal dimension in two specific range of T2 spectrum distribution are calculated. Based on the analysis of the fractal characteristics of 22 core samples, which were drilled from four boreholes of tight lithologic oil reservoirs of Ordos Basin in China, the positive correlation between Swir and porosity is derived. Afterwards a predicting model for Swir based on linear regressions of fractal dimensions is proposed. It reveals that the Swir is controlled by the pore size and the roughness of the pore. The reliability of this model is tested and an ideal consistency between predicted results and experimental data is found. This model is a reliable supplementary to predict the irreducible water saturation in the case that T2 cutoff value cannot be accurately determined.

  18. Micellar effect on the sensitivity of spectrophotometric Mo(VI) determination based on the formation of gallic acid complex providing evidence for the polyoxoanion structure of molybdate ions

    International Nuclear Information System (INIS)

    Tascioglu, Senay; Sendil, Olcay; Beyreli, Sivekar

    2007-01-01

    In this study effects of anionic (sodium dodecyl sulfate, SDS), cationic (cetyltrimethylammonium bromide, CTAB) and nonionic (Triton X-100, TX100) micelles on the sensitivity of spectrophotometric molybdenum(VI) (Mo) determination based on the formation of a binary complex with gallic acid (GA) were investigated. Micellar CTAB was found to enhance the formation of Mo-GA complex. SDS micelles exerted an inhibitory effect while TX100 micelles had no effect on the complex formation. By the optimization of experimental conditions, the determination limit of the method suggested in the literature was lowered from 5.2 x 10 -5 to 4.6 x 10 -6 and to 5.7 x 10 -7 M, in the absence and presence of CTAB, respectively. The mechanism of the effect of CTAB was investigated by spectrophotometric titrations and it was concluded that CTAB did not form a ternary complex with Mo and GA. The stoichiometry of the complex, deduced from the results of spectrophotometric titrations, provided evidence for the formation of para-Mo 7 O 4 6- polyanions at pH 4.5, indicating to the formation of a charge transfer complex between these ions and GA in micellar medium

  19. Alpha complexes in protein structure prediction

    DEFF Research Database (Denmark)

    Winter, Pawel; Fonseca, Rasmus

    2015-01-01

    Reducing the computational effort and increasing the accuracy of potential energy functions is of utmost importance in modeling biological systems, for instance in protein structure prediction, docking or design. Evaluating interactions between nonbonded atoms is the bottleneck of such computations......-complexes from scratch for every configuration encountered during the search for the native structure would make this approach hopelessly slow. However, it is argued that kinetic a-complexes can be used to reduce the computational effort of determining the potential energy when "moving" from one configuration...... to a neighboring one. As a consequence, relatively expensive (initial) construction of an a-complex is expected to be compensated by subsequent fast kinetic updates during the search process. Computational results presented in this paper are limited. However, they suggest that the applicability of a...

  20. Determination of crystal and molecular structures of two complexes resulting from the reaction between bis (diethyl muconate) monocarbonyliron and monodentate nitrogenated heterocyclic ligands, by X-ray diffractometry

    International Nuclear Information System (INIS)

    Inumaru, A.T.

    1983-01-01

    The crystal structures of (diethylmuconate) (quinoline) dicarbonyliron and (diethyl muconate) (pyrazine) dicarbonyliron have been determined from diffractometric X-ray data using the heavy atom method. (Diethyl muconate) (quinoline) dicarbonyliron. C 21 H 21 O 6 NFe. Crystal system: triclinic; space group P1 sup(-); a=7.766(2), b=9.664(2), c=14.917(2)A sup(o), α=84.12(2), β=74.99(2), γ=76.54(2) sup(o), V=1050.6(5)A sup(o) 3 , Z=2, D sub(c)=1.382 Mg m -3 , lambda(M sub(o) K sub(α))=0.71073A sup(o), μ(M sub(o) K sub(α))=0.78mm -1 . The final R-factor was 0.058 for 1589 reflections with I>3σ(I). (Diethyl muconate) (pyrazine) dicarbonyliron. C 16 H 18 O 6 N 2 Fe. Crystal system: monoclinic; space group P2 1 /C; a=10.390(2), b=19.754(4), c=9.051(2)A sup(o), β=108.27(2) sup(o), V=1764(1)A sup(o) 3 , Z=4, D sub(c)=1.469 Mg m -3 , lambda(M sub(o) K sub(α))=0.71073A sup(o), μ(M sub(o) K sub(α))=0.98mm -1 . The final R-factor was 0.066 for 967 reflections with I>3σ(I). In both compunds the Fe sup(o) atom is penta coordinated in the form of a quadrangular pyramid, being that the nitrogen atom occupies the apical position in the pyrazine complex and one of the basal positions in the quinolinecase. (Author) [pt

  1. Synthesis and Crystal Structure Determination of a Nickel(II Complex of an Acyclic Pentadentate (N5 Mono Schiff Base Ligand

    Directory of Open Access Journals (Sweden)

    R. V. Parish

    2001-10-01

    Full Text Available The asymmetrical tripodal tetraamine ligand N[(CH23NH2]2[(CH22NH2] (ppe was condensed with 2-acetylpyridine in the presence of nickel(II ion. In ethanolwater solution the reaction stops after the first stage of condensation, and a new nickel(II complex of an acyclic pentadentate (N5 mono Schiff base ligand was obtained. X-ray structure analysis of the resulting complex, [Ni(ppe-py(H2O](ClO42, indicates that condensation with 2-acetylpyridine is at the propylene chain of ppe. The geometry around the nickel ion is distorted octahedral in which the sixth co-ordination group is a solvent molecule.

  2. Structural entanglements in protein complexes

    Science.gov (United States)

    Zhao, Yani; Chwastyk, Mateusz; Cieplak, Marek

    2017-06-01

    We consider multi-chain protein native structures and propose a criterion that determines whether two chains in the system are entangled or not. The criterion is based on the behavior observed by pulling at both termini of each chain simultaneously in the two chains. We have identified about 900 entangled systems in the Protein Data Bank and provided a more detailed analysis for several of them. We argue that entanglement enhances the thermodynamic stability of the system but it may have other functions: burying the hydrophobic residues at the interface and increasing the DNA or RNA binding area. We also study the folding and stretching properties of the knotted dimeric proteins MJ0366, YibK, and bacteriophytochrome. These proteins have been studied theoretically in their monomeric versions so far. The dimers are seen to separate on stretching through the tensile mechanism and the characteristic unraveling force depends on the pulling direction.

  3. Bu-2470, a new peptide antibiotic complex. II. Structure determination of Bu-2470 A, B1, B2a and B2b.

    Science.gov (United States)

    Sugawara, K; Yonemoto, T; Konishi, M; Matsumoto, K; Miyaki, T; Kawaguchi, H

    1983-06-01

    The structures of Bu-2470 A, B1, B2a, and B2b have been determined. Bu-2470 A is a simple octapeptide having no fatty acid moiety, while Bu-2470 B1, B2a and B2b are octapeptides that have been acylated with a beta-hydroxy C11 or C10 fatty acid. The octapeptide structure of Bu-2470 components was found identical with that of octapeptin C1, hence generic names of octapeptin C0, C2, C3 and C4 are proposed for Bu-2470 A, B1, B2a and B2b, respectively.

  4. Radioimmunological determination of soluble immune complexes

    Energy Technology Data Exchange (ETDEWEB)

    Falck, P; Meffert, H; Diezel, W; Schmidt, E; Soennichsen, N [Humboldt-Universitaet, Berlin (German Democratic Republic). Bereich Medizin (Charite)

    1979-04-01

    Soluble immune complexes were determined in sera from patients with systemic lupus erythematosus, using /sup 125/I-labelled anti-Ig-antibody and plastics-fixed C1q (component of complement). The detection limit of the method is 0.1 ..mu..g of aggregated human IgG and the range is between 0.1 ..mu..g and 10 ..mu..g per 0.5 ml serum. In 58% of the sera tested an increase of the number of immune complexes was found.

  5. Specificity determinants for lysine incorporation in Staphylococcus aureus peptidoglycan as revealed by the structure of a MurE enzyme ternary complex.

    Science.gov (United States)

    Ruane, Karen M; Lloyd, Adrian J; Fülöp, Vilmos; Dowson, Christopher G; Barreteau, Hélène; Boniface, Audrey; Dementin, Sébastien; Blanot, Didier; Mengin-Lecreulx, Dominique; Gobec, Stanislav; Dessen, Andréa; Roper, David I

    2013-11-15

    Formation of the peptidoglycan stem pentapeptide requires the insertion of both L and D amino acids by the ATP-dependent ligase enzymes MurC, -D, -E, and -F. The stereochemical control of the third position amino acid in the pentapeptide is crucial to maintain the fidelity of later biosynthetic steps contributing to cell morphology, antibiotic resistance, and pathogenesis. Here we determined the x-ray crystal structure of Staphylococcus aureus MurE UDP-N-acetylmuramoyl-L-alanyl-D-glutamate:meso-2,6-diaminopimelate ligase (MurE) (E.C. 6.3.2.7) at 1.8 Å resolution in the presence of ADP and the reaction product, UDP-MurNAc-L-Ala-γ-D-Glu-L-Lys. This structure provides for the first time a molecular understanding of how this Gram-positive enzyme discriminates between L-lysine and D,L-diaminopimelic acid, the predominant amino acid that replaces L-lysine in Gram-negative peptidoglycan. Despite the presence of a consensus sequence previously implicated in the selection of the third position residue in the stem pentapeptide in S. aureus MurE, the structure shows that only part of this sequence is involved in the selection of L-lysine. Instead, other parts of the protein contribute substrate-selecting residues, resulting in a lysine-binding pocket based on charge characteristics. Despite the absolute specificity for L-lysine, S. aureus MurE binds this substrate relatively poorly. In vivo analysis and metabolomic data reveal that this is compensated for by high cytoplasmic L-lysine concentrations. Therefore, both metabolic and structural constraints maintain the structural integrity of the staphylococcal peptidoglycan. This study provides a novel focus for S. aureus-directed antimicrobials based on dual targeting of essential amino acid biogenesis and its linkage to cell wall assembly.

  6. Methods for determination of extractable complex composition

    International Nuclear Information System (INIS)

    Sergievskij, V.V.

    1984-01-01

    Specific features and restrictions of main methods for determining the extractable complex composition by the distribution data (methods of equilibrium shift, saturation, mathematical models) are considered. Special attention is given to the solution of inverse problems with account for hydration effect on the activity of organic phase components. By example of the systems lithium halides-isoamyl alcohol, thorium nitrate-n-hexyl alcohol, mineral acids tri-n-butyl phosphate (TBP), metal nitrates (uranium lanthanides) - TBP the results on determining stoichiometry of extraction equilibria obtained by various methods are compared

  7. 3D complex: a structural classification of protein complexes.

    Directory of Open Access Journals (Sweden)

    Emmanuel D Levy

    2006-11-01

    Full Text Available Most of the proteins in a cell assemble into complexes to carry out their function. It is therefore crucial to understand the physicochemical properties as well as the evolution of interactions between proteins. The Protein Data Bank represents an important source of information for such studies, because more than half of the structures are homo- or heteromeric protein complexes. Here we propose the first hierarchical classification of whole protein complexes of known 3-D structure, based on representing their fundamental structural features as a graph. This classification provides the first overview of all the complexes in the Protein Data Bank and allows nonredundant sets to be derived at different levels of detail. This reveals that between one-half and two-thirds of known structures are multimeric, depending on the level of redundancy accepted. We also analyse the structures in terms of the topological arrangement of their subunits and find that they form a small number of arrangements compared with all theoretically possible ones. This is because most complexes contain four subunits or less, and the large majority are homomeric. In addition, there is a strong tendency for symmetry in complexes, even for heteromeric complexes. Finally, through comparison of Biological Units in the Protein Data Bank with the Protein Quaternary Structure database, we identified many possible errors in quaternary structure assignments. Our classification, available as a database and Web server at http://www.3Dcomplex.org, will be a starting point for future work aimed at understanding the structure and evolution of protein complexes.

  8. Determination of molecular structure of succinic acid in a very complex conformational landscape: Gas-phase electron diffraction (GED) and ab initio studies

    Science.gov (United States)

    Vogt, Natalja; Abaev, Maxim A.; Rykov, Anatolii N.; Shishkov, Igor F.

    2011-06-01

    The molecular structure of succinic acid has been investigated by the gas-phase electron diffraction (GED) method for the first time. According to predictions of MP2/cc-pVTZ calculations, the molecule has 18 stable conformers with the C sbnd C sbnd C sbnd C chain in the gauche ( G) or anti ( A) configuration, and four of them, I ( G), II ( A), III ( G) and IV ( A) belonging to the C 2, C 2h, C 1 and C 1 point groups, respectively, with relative energies ΔE ZPE within 2.2 kcal/mol can be present at the experimental temperature of 445 K in noticeable amounts. The ratio of the conformers I:II:III:IV = 45(15):20(15):10(assumed):25(15) (in %) has been determined in the GED analysis guided by theoretical predictions. To take into account vibrational effects, the corrections Δ( r e - r a) to the experimental r a bond lengths were calculated from the MP2/cc-pVTZ quadratic and cubic force constants. The obtained equilibrium structural parameters of the dominant conformer I are the following (bond lengths in Å, angles in degrees): r e(C sp3sbnd C sp3) = 1.508(3), r e(C sp3sbnd C sp2) = 1.499(2), r e(C sbnd O) = 1.343(2), r e(C dbnd O) = 1.202(1), e(C sbnd C sbnd C) = 111.8(4), e(C sbnd C sbnd O) = 112.0(4), e(O sbnd C dbnd O) = 123.0(1), τ(C sbnd C sbnd C sbnd C) = 69.9(11). Yielding the best agreement with the GED structure, the MP2/cc-pVQZ approximation overestimates the C sbnd O and C dbnd O bond lengths by ca. 0.005(2) Å.

  9. Crystal structure determination of Efavirenz

    International Nuclear Information System (INIS)

    Popeneciu, Horea; Dumitru, Ristoiu; Tripon, Carmen; Borodi, Gheorghe; Pop, Mihaela Maria

    2015-01-01

    Needle-shaped single crystals of the title compound, C 14 H 9 ClF 3 NO 2 , were obtained from a co-crystallization experiment of Efavirenz with maleic acid in a (1:1) ratio, using methanol as solvent. Crystal structure determination at room temperature revealed a significant anisotropy of the lattice expansion compared to the previously reported low-temperature structure. In both low- and room temperature structures the cyclopropylethynyl fragment in one of the asymmetric unit molecules is disordered. While at low-temperature only one C atom exhibits positional disorder, at room temperature the disorder is present for two C atoms of the cyclopropane ring

  10. Structure-based characterization of multiprotein complexes.

    Science.gov (United States)

    Wiederstein, Markus; Gruber, Markus; Frank, Karl; Melo, Francisco; Sippl, Manfred J

    2014-07-08

    Multiprotein complexes govern virtually all cellular processes. Their 3D structures provide important clues to their biological roles, especially through structural correlations among protein molecules and complexes. The detection of such correlations generally requires comprehensive searches in databases of known protein structures by means of appropriate structure-matching techniques. Here, we present a high-speed structure search engine capable of instantly matching large protein oligomers against the complete and up-to-date database of biologically functional assemblies of protein molecules. We use this tool to reveal unseen structural correlations on the level of protein quaternary structure and demonstrate its general usefulness for efficiently exploring complex structural relationships among known protein assemblies. Copyright © 2014 The Authors. Published by Elsevier Inc. All rights reserved.

  11. Rigidity of invariant complex structures

    International Nuclear Information System (INIS)

    Miatello, I.D.

    1991-03-01

    A Kaehler solvmanifold is a connected Kaehler manifold (M,j, ) which admits a transition solvable group R of automorphisms. The problem considered in this paper is related to the number of isomorphism classes of Kaehler structures (j, ) on M turning it into a Kaehler solvmanifold. 8 refs

  12. Structural determination of organic compounds

    International Nuclear Information System (INIS)

    Kintzinger, J.P.

    1991-01-01

    This paper reports that the current methods available in high-field NMR spectroscopy are such that the tridimensional structure determination of any rigid molecule containing only carbon and hydrogen atoms may be achieved. The connectivities between carbon-carbon, carbon-hydrogen, and hydrogen-hydrogen atoms are determined by multipulse and two-dimensional (2D) experiments. These connectivity patterns or maps allow a step-by-step reconstruction of the molecular structures. From the carbon-carbon connectivity map, the carbon framework of the molecule is obtained, whereas the carbon-hydrogen pattern allows determination of the positions of the hydrogen atoms on their corresponding carbon atoms. High-field spectrometers are then necessary to remove fortuitous degeneracy and to reduce the proton spectra to a nearly first-order one, allowing an easy measurement of the chemical shifts and the coupling constants

  13. Thermodynamic and structural properties in complexing media

    International Nuclear Information System (INIS)

    Di Giandomenico, M.V.

    2007-10-01

    Protactinium is experiencing a renewal of interest in the frame of long-term energy production. Modelling the behaviour of this element in the geosphere requires thermodynamic and structural data relevant to environmental conditions. Now deep clayey formation are considered for the disposal of radioactive waste and high values of natural sulphate contents have been determined in pore water in equilibrium with clay surface. Because of its tendency to polymerisation, hydrolysis and sorption on all solid supports, the equilibria constants relative to monomer species were determined at tracer scale (ca. 10 - 12 M) with 233 Pa. The complexation constants of Pa(V) and sulphate ions were calculated starting from a systematic study of the apparent distribution coefficient D in the system TTA/Toluene/H 2 O/Na 2 SO 4 /HClO 4 /NaClO 4 and as a function of ionic strength, temperature, free sulphate, protons and chelatant concentration. First of all, the interaction between free species H + , SO 4 - , Na + leads to the formation of HSO 4 - and NaSO 4 - , for which concentrations depend upon the related thermodynamic constants. For this purpose a computer code was developed in order to determine all free species concentration. This iterative code takes into account the influence of temperature and ionic strength (SIT modelling) on thermodynamic constants. The direct measure of Pa(V) in the organic and aqueous phase by g-spectrometry had conducted to estimate the apparent distribution coefficient D as function of free sulphate ions. Complexation constants have been determined after a mathematical treatment of D. The extrapolation of these constants at zero ionic strength have been realized by SIT modelling at different temperatures. Besides, enthalpy and entropy values were calculated. Parallelly, the structural study of Pa(V) was performed using 231 Pa. XANES and EXAFS spectra show unambiguously the absence of the trans di-oxo bond that characterizes the other early actinide

  14. Molybdenum peroxo complex. Structure and thermal behavior

    Energy Technology Data Exchange (ETDEWEB)

    Segawa, Koichi; Ooga, Katsumi; Kurusu, Yasuhiko

    1984-10-01

    The molybdenum peroxide (Mo-y) prepared by oxidation of molybdenum metal with hydrogen peroxide has been studied to determine its structure and thermal behavior. Temperature programmed decomposition has been used to study the thermal stability of Mo-y. Two distinct peaks, I and II, of decomposition processes are discernible in Mo-y. Peak I corresponds to the elimination of water of crystallization and peak II to the decomposition of a peroxide ion of Mo-y. IR and UV examinations support the results of the thermal analysis. The IR band at 931 cm/sup -1/ and the UV band at 381 nm show the same thermal behavior. Both bands are attributable to the peroxide ion of Mo-y. Spectroscopic studies show that Mo-y has the tetrahedral coordination derived from the single molybdenum complex, which has double bond oxygens attached to Mo atom and has a symmetric type of peroxide ion with one water of crystallization.

  15. Structural constraints in complex networks

    International Nuclear Information System (INIS)

    Zhou, S; Mondragon, R J

    2007-01-01

    We present a link rewiring mechanism to produce surrogates of a network where both the degree distribution and the rich-club connectivity are preserved. We consider three real networks, the autonomous system (AS)-Internet, protein interaction and scientific collaboration. We show that for a given degree distribution, the rich-club connectivity is sensitive to the degree-degree correlation, and on the other hand the degree-degree correlation is constrained by the rich-club connectivity. In particular, in the case of the Internet, the assortative coefficient is always negative and a minor change in its value can reverse the network's rich-club structure completely; while fixing the degree distribution and the rich-club connectivity restricts the assortative coefficient to such a narrow range, that a reasonable model of the Internet can be produced by considering mainly the degree distribution and the rich-club connectivity. We also comment on the suitability of using the maximal random network as a null model to assess the rich-club connectivity in real networks

  16. Structure of Complex Verb Forms in Meiteilon

    Directory of Open Access Journals (Sweden)

    Lourembam Surjit Singh

    2016-12-01

    Full Text Available This piece of work proposes to descriptively investigate the structures of complex verbs in Meiteilon. The categorization of such verbs is based on the nature of semantic and syntactic functions of a lexeme or verbal lexeme. A lexeme or verbal lexeme in Meiteilon may have multifunctional properties in the nature of occurrence. Such lexical items can be co-occurred together in a phrase as single functional word. Specifically, in the co-occurrences of two lexical items, the first component of lexical items has different semantic and syntactic functions in comparison to semantic and syntactic functions of the second component of lexical items. Such co-occurrences of two lexical items are the forms of complex verb that are covered with the term complex predicate in this work. The investigation in constructing complex predicate is thoroughly presenting in this work. Keywords: Structures, complex verb, conjunct verb, compound verb, complex predicate

  17. Factors determining nestedness in complex networks.

    Directory of Open Access Journals (Sweden)

    Samuel Jonhson

    Full Text Available Understanding the causes and effects of network structural features is a key task in deciphering complex systems. In this context, the property of network nestedness has aroused a fair amount of interest as regards ecological networks. Indeed, Bastolla et al. introduced a simple measure of network nestedness which opened the door to analytical understanding, allowing them to conclude that biodiversity is strongly enhanced in highly nested mutualistic networks. Here, we suggest a slightly refined version of such a measure of nestedness and study how it is influenced by the most basic structural properties of networks, such as degree distribution and degree-degree correlations (i.e. assortativity. We find that most of the empirically found nestedness stems from heterogeneity in the degree distribution. Once such an influence has been discounted - as a second factor - we find that nestedness is strongly correlated with disassortativity and hence - as random networks have been recently found to be naturally disassortative - they also tend to be naturally nested just as the result of chance.

  18. Modern structure of marketing communications complex

    Directory of Open Access Journals (Sweden)

    Hrebenyukova Elena

    2015-08-01

    Full Text Available The article presents the results of the desk research, in which the current structure of the marketing communications complex was analyzed. According to the results of the content analysis of scientific and educational literature in marketing it was proved that there is a certain structural asymmetry in today's complex of marketing communication: the rejection of impersonal tools and actualization of those which make possible personalized communication with the consumer.

  19. Structure and spectroscopy of uranyl salicylaldiminate complexes

    Energy Technology Data Exchange (ETDEWEB)

    Tamasi, A.L.; Barnes, C.L.; Walensky, J.R. [Missouri Univ., Columbia, MO (United States). Dept. of Chemistry

    2013-07-01

    The synthesis of uranyl complexes coordinated to tridentate, monoanionic salicylaldiminate (Schiff base) ligands was achieved by the reaction of UO{sub 2}Cl{sub 2}(THF){sub 3}, 1, with one equivalent of the corresponding sodium salicylaldiminate salts affording [(C{sub 9}H{sub 6}N)N=C(H)C{sub 6}H{sub 2}'Bu{sub 2}O]UO{sub 2}Cl(THF), 2, [(NC{sub 5}H{sub 4})N=C(H)C{sub 6}H{sub 2}'Bu{sub 2}O]UO{sub 2}Cl(THF), 3, and [(C{sub 6}H{sub 4}SCH{sub 3})N=C(H)C{sub 6}H{sub 2}'Bu{sub 2}O]UO{sub 2}Cl(THF), 4. These are uncommon examples of uranyl complexes with a monoanionic ancillary ligand to stabilize the coordination sphere and one chloride ligand. Compounds 2-4 have been characterized by {sup 1}H and {sup 13}C NMR spectroscopy as well as IR and UVVis spectroscopy and their structures determined by X-ray crystallography. (orig.)

  20. Integrative structure and functional anatomy of a nuclear pore complex

    Science.gov (United States)

    Kim, Seung Joong; Fernandez-Martinez, Javier; Nudelman, Ilona; Shi, Yi; Zhang, Wenzhu; Raveh, Barak; Herricks, Thurston; Slaughter, Brian D.; Hogan, Joanna A.; Upla, Paula; Chemmama, Ilan E.; Pellarin, Riccardo; Echeverria, Ignacia; Shivaraju, Manjunatha; Chaudhury, Azraa S.; Wang, Junjie; Williams, Rosemary; Unruh, Jay R.; Greenberg, Charles H.; Jacobs, Erica Y.; Yu, Zhiheng; de La Cruz, M. Jason; Mironska, Roxana; Stokes, David L.; Aitchison, John D.; Jarrold, Martin F.; Gerton, Jennifer L.; Ludtke, Steven J.; Akey, Christopher W.; Chait, Brian T.; Sali, Andrej; Rout, Michael P.

    2018-03-01

    Nuclear pore complexes play central roles as gatekeepers of RNA and protein transport between the cytoplasm and nucleoplasm. However, their large size and dynamic nature have impeded a full structural and functional elucidation. Here we determined the structure of the entire 552-protein nuclear pore complex of the yeast Saccharomyces cerevisiae at sub-nanometre precision by satisfying a wide range of data relating to the molecular arrangement of its constituents. The nuclear pore complex incorporates sturdy diagonal columns and connector cables attached to these columns, imbuing the structure with strength and flexibility. These cables also tie together all other elements of the nuclear pore complex, including membrane-interacting regions, outer rings and RNA-processing platforms. Inwardly directed anchors create a high density of transport factor-docking Phe-Gly repeats in the central channel, organized into distinct functional units. This integrative structure enables us to rationalize the architecture, transport mechanism and evolutionary origins of the nuclear pore complex.

  1. Integrative structure and functional anatomy of a nuclear pore complex.

    Science.gov (United States)

    Kim, Seung Joong; Fernandez-Martinez, Javier; Nudelman, Ilona; Shi, Yi; Zhang, Wenzhu; Raveh, Barak; Herricks, Thurston; Slaughter, Brian D; Hogan, Joanna A; Upla, Paula; Chemmama, Ilan E; Pellarin, Riccardo; Echeverria, Ignacia; Shivaraju, Manjunatha; Chaudhury, Azraa S; Wang, Junjie; Williams, Rosemary; Unruh, Jay R; Greenberg, Charles H; Jacobs, Erica Y; Yu, Zhiheng; de la Cruz, M Jason; Mironska, Roxana; Stokes, David L; Aitchison, John D; Jarrold, Martin F; Gerton, Jennifer L; Ludtke, Steven J; Akey, Christopher W; Chait, Brian T; Sali, Andrej; Rout, Michael P

    2018-03-22

    Nuclear pore complexes play central roles as gatekeepers of RNA and protein transport between the cytoplasm and nucleoplasm. However, their large size and dynamic nature have impeded a full structural and functional elucidation. Here we determined the structure of the entire 552-protein nuclear pore complex of the yeast Saccharomyces cerevisiae at sub-nanometre precision by satisfying a wide range of data relating to the molecular arrangement of its constituents. The nuclear pore complex incorporates sturdy diagonal columns and connector cables attached to these columns, imbuing the structure with strength and flexibility. These cables also tie together all other elements of the nuclear pore complex, including membrane-interacting regions, outer rings and RNA-processing platforms. Inwardly directed anchors create a high density of transport factor-docking Phe-Gly repeats in the central channel, organized into distinct functional units. This integrative structure enables us to rationalize the architecture, transport mechanism and evolutionary origins of the nuclear pore complex.

  2. Melatonin charge transfer complex with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone: Molecular structure, DFT studies, thermal analyses, evaluation of biological activity and utility for determination of melatonin in pure and dosage forms

    Science.gov (United States)

    Mohamed, Gehad G.; Hamed, Maher M.; Zaki, Nadia G.; Abdou, Mohamed M.; Mohamed, Marwa El-Badry; Abdallah, Abanoub Mosaad

    2017-07-01

    A simple, accurate and fast spectrophotometric method for the quantitative determination of melatonin (ML) drug in its pure and pharmaceutical forms was developed based on the formation of its charge transfer complex with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) as an electron acceptor. The different conditions for this method were optimized accurately. The Lambert-Beer's law was found to be valid over the concentration range of 4-100 μg mL- 1 ML. The solid form of the CT complex was structurally characterized by means of different spectral methods. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations were carried out. The different quantum chemical parameters of the CT complex were calculated. Thermal properties of the CT complex and its kinetic thermodynamic parameters were studied, as well as its antimicrobial and antifungal activities were investigated. Molecular docking studies were performed to predict the binding modes of the CT complex components towards E. coli bacterial RNA and the receptor of breast cancer mutant oxidoreductase.

  3. Stochastic transport through complex comb structures

    International Nuclear Information System (INIS)

    Zaburdaev, V. Yu.; Popov, P. V.; Romanov, A. S.; Chukbar, K. V.

    2008-01-01

    A unified rigorous approach is used to derive fractional differential equations describing subdiffusive transport through comb structures of various geometrical complexity. A general nontrivial effect of the initial particle distribution on the subsequent evolution is exposed. Solutions having qualitative features of practical importance are given for joined structures with widely different fractional exponents

  4. DNA in a Tunnel: A Comfy Spot for Recognition - or -The Structure of BsoBI Complexed with DNA. What can we Learn about Function via Structure Determination and how can this be Applied to Bone or Muscle Biology?

    Science.gov (United States)

    vanderWoerd, Mark

    2004-01-01

    The structure and function of a biologically active molecule are related. To understand its function, it is necessary (but not always sufficient) to know the structure of the molecule. There are many ways of relating the molecular function with the structure. Mutation analysis can identify pertinent amino acids of an enzyme, or alternatively structure comparison of the of two similar molecules with different function may lead to understanding which parts are responsible for a functional aspect, or a series of "structural cartoons" - enzyme structure, enzyme plus substrate, enzyme with transition state analog, and enzyme with product - may give insight in the function of a molecule. As an example we will discuss the structure and function of the restriction enzyme BsoBI from Bacillus stearothemzophilus in complex with its cognate DNA. The enzyme forms a unique complex with DNA in that it completely encircles the DNA. The structure reveals the enzyme-DNA contacts, how the DNA is distorted compared with the canonical forms, and elegantly shows how two distinct DNA sequences can be recognized with the same efficiency. Based on the structure we may also propose a hypothesis how the enzymatic mechanism works. The knowledge gained thru studies such as this one can be used to alter the function by changing the molecular structure. Usually this is done by design of inhibitors specifically active against and fitting into an active site of the enzyme of choice. In the case of BsoBI one of the objectives of the study was to alter the enzyme specificity. In bone biology there are many candidates available for molecular study in order to explain, alter, or (temporarily) suspend activity. For example, the understanding of a pathway that negatively regulates bone formation may be a good target for drug design to stimulate bone formation and have good potential as the basis for new countermeasures against bone loss. In principle the same approach may aid muscle atrophy, radiation

  5. Structure determination of enterovirus 71

    Energy Technology Data Exchange (ETDEWEB)

    Plevka, Pavel; Perera, Rushika; Cardosa, Jane; Kuhn, Richard J.; Rossmann, Michael G. (Purdue); (Sentinext)

    2013-02-20

    Enterovirus 71 is a picornavirus that causes hand, foot and mouth disease but may induce fatal neurological illness in infants and young children. Enterovirus 71 crystallized in a body-centered orthorhombic space group with two particles in general orientations in the crystallographic asymmetric unit. Determination of the particle orientations required that the locked rotation function excluded the twofold symmetry axes from the set of icosahedral symmetry operators. This avoided the occurrence of misleading high rotation-function values produced by the alignment of icosahedral and crystallographic twofold axes. Once the orientations and positions of the particles had been established, the structure was solved by molecular replacement and phase extension.

  6. A new oxidovanadium(IV) Schiff base complex containing asymmetric tetradentate ONN′O′ Schiff base ligand: synthesis, characterization, crystal structure determination, thermal study and catalytic activity

    Czech Academy of Sciences Publication Activity Database

    Grivani, G.; Ghavami, A.; Eigner, Václav; Dušek, Michal; Khalaji, A.D.

    2015-01-01

    Roč. 26, č. 6 (2015), s. 779-784 ISSN 1001-8417 R&D Projects: GA ČR(CZ) GA14-03276S Institutional support: RVO:68378271 Keywords : oxidovanadium(IV) * Schiff base * crystal structure * nanoparticle * epoxidation Subject RIV: CC - Organic Chemistry Impact factor: 1.947, year: 2015

  7. Modelling the structure of complex networks

    DEFF Research Database (Denmark)

    Herlau, Tue

    networks has been independently studied as mathematical objects in their own right. As such, there has been both an increased demand for statistical methods for complex networks as well as a quickly growing mathematical literature on the subject. In this dissertation we explore aspects of modelling complex....... The next chapters will treat some of the various symmetries, representer theorems and probabilistic structures often deployed in the modelling complex networks, the construction of sampling methods and various network models. The introductory chapters will serve to provide context for the included written...

  8. Vibrational spectroscopy and structural analysis of complex uranium compounds (review)

    International Nuclear Information System (INIS)

    Umreiko, D.S.; Nikanovich, M.V.

    1985-01-01

    The paper reports on the combined application of experimental and theoretical methods of vibrational spectroscopy together with low-temperature luminescence data to determine the characteristic features of the formation and structure of complex systems, not only containing ligands directly coordinated to the CA uranium, but also associated with the extraspherical polyatomic electrically charged particles: organic cations. These include uranyl complexes and heterocyclical amines. Studied here were compounds of tetra-halouranylates with pyridine and its derivates, as well as dipyridyl, quinoline and phenanthroline. Structural schemes are also proposed for other uranyl complexes with protonated heterocyclical amines with a more complicated composition, which correctly reflect their spectroscopic properties

  9. Determination of the Image Complexity Feature in Pattern Recognition

    Directory of Open Access Journals (Sweden)

    Veacheslav L. Perju

    2003-11-01

    Full Text Available The new image complexity informative feature is proposed. The experimental estimation of the image complexity is carried out. There are elaborated two optical-electronic processors for image complexity calculation. The determination of the necessary number of the image's digitization elements depending on the image complexity was carried out. The accuracy of the image complexity feature calculation was made.

  10. Catalytic NH3 Synthesis using N2 /H2 at Molecular Transition Metal Complexes: Concepts for Lead Structure Determination using Computational Chemistry.

    Science.gov (United States)

    Hölscher, Markus; Leitner, Walter

    2017-09-07

    While industrial NH 3 synthesis based on the Haber-Bosch-process was invented more than a century ago, there is still no molecular catalyst available which reduces N 2 in the reaction system N 2 /H 2 to NH 3 . As the many efforts of experimentally working research groups to develop a molecular catalyst for NH 3 synthesis from N 2 /H 2 have led to a variety of stoichiometric reductions it seems justified to undertake the attempt of systematizing the various approaches of how the N 2 molecule might be reduced to NH 3 with H 2 at a transition metal complex. In this contribution therefore a variety of intuition-based concepts are presented with the intention to show how the problem can be approached. While no claim for completeness is made, these concepts intend to generate a working plan for future research. Beyond this, it is suggested that these concepts should be evaluated with regard to experimental feasibility by checking barrier heights of single reaction steps and also by computation of whole catalytic cycles employing density functional theory (DFT) calculations. This serves as a tool which extends the empirically driven search process and expands it by computed insights which can be used to rationalize the various challenges which must be met. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. Robustness and structure of complex networks

    Science.gov (United States)

    Shao, Shuai

    This dissertation covers the two major parts of my PhD research on statistical physics and complex networks: i) modeling a new type of attack -- localized attack, and investigating robustness of complex networks under this type of attack; ii) discovering the clustering structure in complex networks and its influence on the robustness of coupled networks. Complex networks appear in every aspect of our daily life and are widely studied in Physics, Mathematics, Biology, and Computer Science. One important property of complex networks is their robustness under attacks, which depends crucially on the nature of attacks and the structure of the networks themselves. Previous studies have focused on two types of attack: random attack and targeted attack, which, however, are insufficient to describe many real-world damages. Here we propose a new type of attack -- localized attack, and study the robustness of complex networks under this type of attack, both analytically and via simulation. On the other hand, we also study the clustering structure in the network, and its influence on the robustness of a complex network system. In the first part, we propose a theoretical framework to study the robustness of complex networks under localized attack based on percolation theory and generating function method. We investigate the percolation properties, including the critical threshold of the phase transition pc and the size of the giant component Pinfinity. We compare localized attack with random attack and find that while random regular (RR) networks are more robust against localized attack, Erdoḧs-Renyi (ER) networks are equally robust under both types of attacks. As for scale-free (SF) networks, their robustness depends crucially on the degree exponent lambda. The simulation results show perfect agreement with theoretical predictions. We also test our model on two real-world networks: a peer-to-peer computer network and an airline network, and find that the real-world networks

  12. Learning Latent Structure in Complex Networks

    DEFF Research Database (Denmark)

    Mørup, Morten; Hansen, Lars Kai

    such as the Modularity, it has recently been shown that latent structure in complex networks is learnable by Bayesian generative link distribution models (Airoldi et al., 2008, Hofman and Wiggins, 2008). In this paper we propose a new generative model that allows representation of latent community structure......Latent structure in complex networks, e.g., in the form of community structure, can help understand network dynamics, identify heterogeneities in network properties, and predict ‘missing’ links. While most community detection algorithms are based on optimizing heuristic clustering objectives...... as in the previous Bayesian approaches and in addition allows learning of node specific link properties similar to that in the modularity objective. We employ a new relaxation method for efficient inference in these generative models that allows us to learn the behavior of very large networks. We compare the link...

  13. Crystal structure of the Msx-1 homeodomain/DNA complex.

    Science.gov (United States)

    Hovde, S; Abate-Shen, C; Geiger, J H

    2001-10-09

    The Msx-1 homeodomain protein plays a crucial role in craniofacial, limb, and nervous system development. Homeodomain DNA-binding domains are comprised of 60 amino acids that show a high degree of evolutionary conservation. We have determined the structure of the Msx-1 homeodomain complexed to DNA at 2.2 A resolution. The structure has an unusually well-ordered N-terminal arm with a unique trajectory across the minor groove of the DNA. DNA specificity conferred by bases flanking the core TAAT sequence is explained by well ordered water-mediated interactions at Q50. Most interactions seen at the TAAT sequence are typical of the interactions seen in other homeodomain structures. Comparison of the Msx-1-HD structure to all other high resolution HD-DNA complex structures indicate a remarkably well-conserved sphere of hydration between the DNA and protein in these complexes.

  14. Structural and Topology Optimization of Complex Civil Engineering Structures

    DEFF Research Database (Denmark)

    Hald, Frederik; Kirkegaard, Poul Henning; Andersen, Lars Vabbersgaard

    2013-01-01

    This paper shows the use of topology optimization for finding an optimized form for civil engineering structures. Today topology optimization and shape optimization have been integrated in several commercial finite element codes. Here, the topology of two complex civil engineering structures...

  15. Wave propagation in complex structures with LEGO

    NARCIS (Netherlands)

    Lancellotti, V.; Hon, de B.P.; Tijhuis, A.G.

    2012-01-01

    We present the extension of the linear embedding via Green's operators (LEGO) scheme to problems that involve elementary sources localized inside complex structures made of different dielectric media with inclusions. We show how this new feature allows solving problems of wave propagation within,

  16. Designing complex systems - a structured activity

    NARCIS (Netherlands)

    van der Veer, Gerrit C.; van Vliet, Johannes C.; Lenting, Bert; Olson, Gary M.; Schuon, Sue

    1995-01-01

    This paper concerns the development of complex systems from the point of view of design as a structure of activities, related both to the clients and the users. Several modeling approaches will be adopted for different aspects of design, and several views on design will be integrated. The proposed

  17. Post-structuralism, Complexity and Poetics.

    OpenAIRE

    Dillon, Michael

    2000-01-01

    Post-structuralism and complexity are plural and diverse modes of thought that share a common subscription to the �anteriority of radical relationality�. They nonetheless subscribe to a different ethic of life because they address the anteriority of radical relationality in different ways. Complexity remains strategic in its bid to become a power-knowledge of the laws of becoming. It derives that strategic ethic from its scientific interest in the implicate order of non-linearity that is ...

  18. Automated analysis and design of complex structures

    International Nuclear Information System (INIS)

    Wilson, E.L.

    1977-01-01

    The present application of optimum design appears to be restricted to components of the structure rather than to the total structural system. Since design normally involved many analysis of the system any improvement in the efficiency of the basic methods of analysis will allow more complicated systems to be designed by optimum methods. The evaluation of the risk and reliability of a structural system can be extremely important. Reliability studies have been made of many non-structural systems for which the individual components have been extensively tested and the service environment is known. For such systems the reliability studies are valid. For most structural systems, however, the properties of the components can only be estimated and statistical data associated with the potential loads is often minimum. Also, a potentially critical loading condition may be completely neglected in the study. For these reasons and the previous problems associated with the reliability of both linear and nonlinear analysis computer programs it appears to be premature to place a significant value on such studies for complex structures. With these comments as background the purpose of this paper is to discuss the following: the relationship of analysis to design; new methods of analysis; new of improved finite elements; effect of minicomputer on structural analysis methods; the use of system of microprocessors for nonlinear structural analysis; the role of interacting graphics systems in future analysis and design. This discussion will focus on the impact of new, inexpensive computer hardware on design and analysis methods

  19. Structure of valinomycin and its complexes

    Czech Academy of Sciences Publication Activity Database

    Hašek, Jindřich; Makrlík, E.; Dušek, Michal; Císařová, I.; Dohnálek, Jan; Dušková, Jarmila; Skálová, Tereza

    2009-01-01

    Roč. 16, 2a (2009), s. 30-31 ISSN 1211-5894. [Struktura - Colloquium of Czech and Slovak Crystallographic Association. Hluboká nad Vltavou, 22.06.2009-25.06.2009] R&D Projects: GA ČR GA305/07/1073; GA AV ČR IAA500500701 Institutional research plan: CEZ:AV0Z40500505; CEZ:AV0Z10100521 Keywords : valinomycin * complex * structure 8 hydration Subject RIV: CD - Macromolecular Chemistry

  20. Structure and dynamics of weakly bound complexes

    International Nuclear Information System (INIS)

    Skouteris, D.

    1998-01-01

    The present thesis deals with the spectroscopic and theoretical investigation of weakly bound complexes involving a methane molecule. Studies of these Van der Waals complexes can give valuable information on the relevant intermolecular dynamics and promote the understanding of the interactions between molecules (which can ultimately lead to chemical reactions). Especially interesting are complexes involving molecules of high symmetry (e.g. tetrahedral, such as methane) because of the unusual effects arising from it (selection rules, nuclear Spin statistical weights etc.). The infrared spectrum of the Van der Waals complex between a CH 4 and a N 2 O molecule has been recorded and most of it has been assigned in the region of the N - O stretch (approximately 2225.0 cm -1 ). Despite the fact that this is really a weakly bound complex, it is nevertheless rigid enough so that the standard model for asymmetric top spectra can be applied to it with the usual quantum numbers. From the value of the inertial defect, it turns out that the methane unit is locked in a rigid configuration within the complex rather than freely rotating. The intermolecular distance as well as the tilting angle of the N 2 O linear unit are determined from the rotational constants. The complex itself turns out to have a T - shaped configuration. The infrared spectrum of the Ar - CH 4 complex at the ν 4 (bending) band of methane is also assigned. This is different from the previous one in that the methane unit rotates almost freely Within the complex. As a result, the quantum numbers used to classify rovibrational energy levels include these of the free unit. The concept of 'overall symmetry' is made use of to rationalise selection rules in various sub-bands of the spectrum. Moreover, new terms in the potential anisotropy Hamiltonian are calculated through the use of the overall symmetry concept. These are termed 'mixed anisotropy' terms since they involve both rotational and vibrational degrees of

  1. Solving complex and disordered surface structures with electron diffraction

    International Nuclear Information System (INIS)

    Van Hove, M.A.

    1987-10-01

    The past of surface structure determination with low-energy electron diffraction (LEED) will be briefly reviewed, setting the stage for a discussion of recent and future developments. The aim of these developments is to solve complex and disordered surface structures. Some efficient solutions to the theoretical and experimental problems will be presented. Since the theoretical problems dominate, the emphasis will be on theoretical approaches to the calculation of the multiple scattering of electrons through complex and disordered surfaces. 49 refs., 13 figs., 1 tab

  2. Atomic Resolution Imaging of Nanoscale Structural Ordering in a Complex Metal Oxide Catalyst

    KAUST Repository

    Zhu, Yihan; Wang, Qingxiao; Zhao, Lan; Teng, Baiyang; Lu, Weimin; Han, Yu

    2012-01-01

    The determination of the atomic structure of a functional material is crucial to understanding its "structure-to-property" relationship (e.g., the active sites in a catalyst), which is however challenging if the structure possesses complex

  3. A structurally characterized organometallic plutonium(IV) complex

    Energy Technology Data Exchange (ETDEWEB)

    Apostolidis, Christos; Walter, Olaf [European Commission, Joint Research Centre, Directorate G - Nuclear Safety and Security, Karlsruhe (Germany); Vogt, Jochen; Liebing, Phil; Edelmann, Frank T. [Chemisches Institut, Otto-von-Guericke-Universitaet Magdeburg (Germany); Maron, Laurent [Laboratoire de Physique et Chimie des Nanoobjets (LPCNO), Universite de Toulouse/INSA/CNRS (UMR5215), Toulouse (France)

    2017-04-24

    The blood-red plutonocene complex Pu(1,3-COT'')(1,4-COT'') (4; COT''=η{sup 8}-bis(trimethylsilyl)cyclooctatetraenyl) has been synthesized by oxidation of the anionic sandwich complex Li[Pu(1,4-COT''){sub 2}] (3) with anhydrous cobalt(II) chloride. The first crystal structure determination of an organoplutonium(IV) complex revealed an asymmetric sandwich structure for 4 where one COT'' ring is 1,3-substituted while the other retains the original 1,4-substitution pattern. The electronic structure of 4 has been elucidated by a computational study, revealing a probable cause for the unexpected silyl group migration. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  4. Solution NMR structure determination of proteins revisited

    International Nuclear Information System (INIS)

    Billeter, Martin; Wagner, Gerhard; Wuethrich, Kurt

    2008-01-01

    This 'Perspective' bears on the present state of protein structure determination by NMR in solution. The focus is on a comparison of the infrastructure available for NMR structure determination when compared to protein crystal structure determination by X-ray diffraction. The main conclusion emerges that the unique potential of NMR to generate high resolution data also on dynamics, interactions and conformational equilibria has contributed to a lack of standard procedures for structure determination which would be readily amenable to improved efficiency by automation. To spark renewed discussion on the topic of NMR structure determination of proteins, procedural steps with high potential for improvement are identified

  5. Determination of technetium-99 from complex matrix

    International Nuclear Information System (INIS)

    Lixiong Wang; Lei Tang; Tongzai Yang; Yanqiu Yang; Liang Yang

    2013-01-01

    This paper reports an approach that can be used for efficient separation and determination of 99 Tc (as pertechnetate) after contamination of the environment by nuclear materials. The samples were decomposed by fusion in a mixture of potassium hydroxide and potassium nitrate. After fusion, technetium remains as the pertechnetate anion (TcO 4 - ). The technetium was isolated from the sample by technique combining solvent extraction, anion exchange, then, again, solvent extraction. After separation, 99 Tc was measured by isotope-dilution mass spectrometry with 97 Tc as spike. This method yielded nanogram detection limits for 99 Tc. (author)

  6. Structured analysis and modeling of complex systems

    Science.gov (United States)

    Strome, David R.; Dalrymple, Mathieu A.

    1992-01-01

    The Aircrew Evaluation Sustained Operations Performance (AESOP) facility at Brooks AFB, Texas, combines the realism of an operational environment with the control of a research laboratory. In recent studies we collected extensive data from the Airborne Warning and Control Systems (AWACS) Weapons Directors subjected to high and low workload Defensive Counter Air Scenarios. A critical and complex task in this environment involves committing a friendly fighter against a hostile fighter. Structured Analysis and Design techniques and computer modeling systems were applied to this task as tools for analyzing subject performance and workload. This technology is being transferred to the Man-Systems Division of NASA Johnson Space Center for application to complex mission related tasks, such as manipulating the Shuttle grappler arm.

  7. High Resolution Powder Diffraction and Structure Determination

    International Nuclear Information System (INIS)

    Cox, D. E.

    1999-01-01

    It is clear that high-resolution synchrotrons X-ray powder diffraction is a very powerful and convenient tool for material characterization and structure determination. Most investigations to date have been carried out under ambient conditions and have focused on structure solution and refinement. The application of high-resolution techniques to increasingly complex structures will certainly represent an important part of future studies, and it has been seen how ab initio solution of structures with perhaps 100 atoms in the asymmetric unit is within the realms of possibility. However, the ease with which temperature-dependence measurements can be made combined with improvements in the technology of position-sensitive detectors will undoubtedly stimulate precise in situ structural studies of phase transitions and related phenomena. One challenge in this area will be to develop high-resolution techniques for ultra-high pressure investigations in diamond anvil cells. This will require highly focused beams and very precise collimation in front of the cell down to dimensions of 50 (micro)m or less. Anomalous scattering offers many interesting possibilities as well. As a means of enhancing scattering contrast it has applications not only to the determination of cation distribution in mixed systems such as the superconducting oxides discussed in Section 9.5.3, but also to the location of specific cations in partially occupied sites, such as the extra-framework positions in zeolites, for example. Another possible application is to provide phasing information for ab initio structure solution. Finally, the precise determination of f as a function of energy through an absorption edge can provide useful information about cation oxidation states, particularly in conjunction with XANES data. In contrast to many experiments at a synchrotron facility, powder diffraction is a relatively simple and user-friendly technique, and most of the procedures and software for data analysis

  8. Determinants of Glycosaminoglycan (GAG Structure

    Directory of Open Access Journals (Sweden)

    Kristian Prydz

    2015-08-01

    Full Text Available Proteoglycans (PGs are glycosylated proteins of biological importance at cell surfaces, in the extracellular matrix, and in the circulation. PGs are produced and modified by glycosaminoglycan (GAG chains in the secretory pathway of animal cells. The most common GAG attachment site is a serine residue followed by a glycine (-ser-gly-, from which a linker tetrasaccharide extends and may continue as a heparan sulfate, a heparin, a chondroitin sulfate, or a dermatan sulfate GAG chain. Which type of GAG chain becomes attached to the linker tetrasaccharide is influenced by the structure of the protein core, modifications occurring to the linker tetrasaccharide itself, and the biochemical environment of the Golgi apparatus, where GAG polymerization and modification by sulfation and epimerization take place. The same cell type may produce different GAG chains that vary, depending on the extent of epimerization and sulfation. However, it is not known to what extent these differences are caused by compartmental segregation of protein cores en route through the secretory pathway or by differential recruitment of modifying enzymes during synthesis of different PGs. The topic of this review is how different aspects of protein structure, cellular biochemistry, and compartmentalization may influence GAG synthesis.

  9. Transcription initiation complex structures elucidate DNA opening.

    Science.gov (United States)

    Plaschka, C; Hantsche, M; Dienemann, C; Burzinski, C; Plitzko, J; Cramer, P

    2016-05-19

    Transcription of eukaryotic protein-coding genes begins with assembly of the RNA polymerase (Pol) II initiation complex and promoter DNA opening. Here we report cryo-electron microscopy (cryo-EM) structures of yeast initiation complexes containing closed and open DNA at resolutions of 8.8 Å and 3.6 Å, respectively. DNA is positioned and retained over the Pol II cleft by a network of interactions between the TATA-box-binding protein TBP and transcription factors TFIIA, TFIIB, TFIIE, and TFIIF. DNA opening occurs around the tip of the Pol II clamp and the TFIIE 'extended winged helix' domain, and can occur in the absence of TFIIH. Loading of the DNA template strand into the active centre may be facilitated by movements of obstructing protein elements triggered by allosteric binding of the TFIIE 'E-ribbon' domain. The results suggest a unified model for transcription initiation with a key event, the trapping of open promoter DNA by extended protein-protein and protein-DNA contacts.

  10. The Model of Complex Structure of Quark

    Science.gov (United States)

    Liu, Rongwu

    2017-09-01

    In Quantum Chromodynamics, quark is known as a kind of point-like fundamental particle which carries mass, charge, color, and flavor, strong interaction takes place between quarks by means of exchanging intermediate particles-gluons. An important consequence of this theory is that, strong interaction is a kind of short-range force, and it has the features of ``asymptotic freedom'' and ``quark confinement''. In order to reveal the nature of strong interaction, the ``bag'' model of vacuum and the ``string'' model of string theory were proposed in the context of quantum mechanics, but neither of them can provide a clear interaction mechanism. This article formulates a new mechanism by proposing a model of complex structure of quark, it can be outlined as follows: (1) Quark (as well as electron, etc) is a kind of complex structure, it is composed of fundamental particle (fundamental matter mass and electricity) and fundamental volume field (fundamental matter flavor and color) which exists in the form of limited volume; fundamental particle lies in the center of fundamental volume field, forms the ``nucleus'' of quark. (2) As static electric force, the color field force between quarks has classical form, it is proportional to the square of the color quantity carried by each color field, and inversely proportional to the area of cross section of overlapping color fields which is along force direction, it has the properties of overlap, saturation, non-central, and constant. (3) Any volume field undergoes deformation when interacting with other volume field, the deformation force follows Hooke's law. (4) The phenomena of ``asymptotic freedom'' and ``quark confinement'' are the result of color field force and deformation force.

  11. Synthesis, characterization and crystal structure determination of a new Zn(II Schiff base complex derived from condensation of a new asymmetrical tripodal amine, 3-((4-aminobutyl(pyridin-2-ylmethylaminopropan-1-ol and 2-hydroxy-3-methoxybenzaldehyde

    Directory of Open Access Journals (Sweden)

    Majid Rezaeivala

    2017-05-01

    Full Text Available A new tripodal amine, 3-((4-aminobutyl(pyridin-2-ylmethylaminopropan-1-ol (HL has been prepared. This has been used to synthesize a new Schiff base complex by template condensation with 2-hydroxy-3-methoxybenzaldehyde in the presence of Zn(II metal ion in methanol. The complex has been characterized using spectroscopic methods and the crystal structure of [ZnL]BF4, L:3-((4-aminobutyl(pyridin-2-ylmethylaminopropan-1-ol was confirmed by single crystal X-ray diffraction studies. Single crystal X-ray structure analysis showed that in the mononuclear Zn(II complex, [ZnL]BF4 the Zn(II ion is in a distorted square pyramidal environment.

  12. Monte Carlo determination of heteroepitaxial misfit structures

    DEFF Research Database (Denmark)

    Baker, J.; Lindgård, Per-Anker

    1996-01-01

    We use Monte Carlo simulations to determine the structure of KBr overlayers on a NaCl(001) substrate, a system with large (17%) heteroepitaxial misfit. The equilibrium relaxation structure is determined for films of 2-6 ML, for which extensive helium-atom scattering data exist for comparison...

  13. Similarity, Not Complexity, Determines Visual Working Memory Performance

    Science.gov (United States)

    Jackson, Margaret C.; Linden, David E. J.; Roberts, Mark V.; Kriegeskorte, Nikolaus; Haenschel, Corinna

    2015-01-01

    A number of studies have shown that visual working memory (WM) is poorer for complex versus simple items, traditionally accounted for by higher information load placing greater demands on encoding and storage capacity limits. Other research suggests that it may not be complexity that determines WM performance per se, but rather increased…

  14. Coherent structures in a supersonic complex nozzle

    Science.gov (United States)

    Magstadt, Andrew; Berry, Matthew; Glauser, Mark

    2016-11-01

    The jet flow from a complex supersonic nozzle is studied through experimental measurements. The nozzle's geometry is motivated by future engine designs for high-performance civilian and military aircraft. This rectangular jet has a single plane of symmetry, an additional shear layer (referred to as a wall jet), and an aft deck representative of airframe integration. The core flow operates at a Mach number of Mj , c = 1 . 6 , and the wall jet is choked (Mj , w = 1 . 0). This high Reynolds number jet flow is comprised of intense turbulence levels, an intricate shock structure, shear and boundary layers, and powerful corner vortices. In the present study, stereo PIV measurements are simultaneously sampled with high-speed pressure measurements, which are embedded in the aft deck, and far-field acoustics in the anechoic chamber at Syracuse University. Time-resolved schlieren measurements have indicated the existence of strong flow events at high frequencies, at a Strouhal number of St = 3 . 4 . These appear to result from von Kàrmàn vortex shedding within the nozzle and pervade the entire flow and acoustic domain. Proper orthogonal decomposition is applied on the current data to identify coherent structures in the jet and study the influence of this vortex street. AFOSR Turbulence and Transition Program (Grant No. FA9550-15-1-0435) with program managers Dr. I. Leyva and Dr. R. Ponnappan.

  15. Organization structures for dealing with complexity

    NARCIS (Netherlands)

    Meijer, B.R.

    2006-01-01

    "Complexity is in the eye of the beholder" is a well known quote in the research field of complexity. In the world of managers the word complex is often a synonym for difficult, complicated, involving many factors and highly uncertain. A complex business decision requires careful preparation and

  16. Nitrosonium complexes of organic compounds. Structure and reactivity

    International Nuclear Information System (INIS)

    Borodkin, Gennady I; Shubin, Vyacheslav G

    2001-01-01

    Data on the structures and reactivities of nitrosonium complexes of organic compounds are systematised and generalised. The characteristic features of the electronic structure of the NO + cation are responsible for a wide structural variety of nitrosonium complexes. Reactions of nitrosonium complexes are described. The bibliography includes 172 references.

  17. Polyacrylic acids–bovine serum albumin complexation: Structure and dynamics

    International Nuclear Information System (INIS)

    Othman, Mohamed; Aschi, Adel; Gharbi, Abdelhafidh

    2016-01-01

    The study of the mixture of BSA with polyacrylic acids at different masses versus pH allowed highlighting the existence of two regimes of weak and strong complexation. These complexes were studied in diluted regime concentration, by turbidimetry, dynamic light scattering (DLS), zeta-potential measurements and nuclear magnetic resonance (NMR). We have followed the pH effect on the structure and properties of the complex. This allowed refining the interpretation of the phase diagram and understanding the observed phenomena. The NMR measurements allowed probing the dynamics of the constituents versus the pH. The computational method was used to precisely determine the electrostatic potential of BSA and how the polyelectrolyte binds to it at different pH. - Highlights: • Influence of physico-chemical parameters on the electrostatic interactions in the complex system (polyelectrolyte/protein). • Stabilization and encapsulation of biological macromolecules solution by mean of polyelectrolyte. • Properties and structure of mixture obtained by screening the charges of globular protein and at different masses of polyacrylic acids. • Dynamic of the constituents formed by complexes particles. • Evaluation of the electrostatic properties of bovine serum albumin versus pH through solution of the Poisson-Boltzmann equation.

  18. Photoelectron spectra and electronic structure of some spiroborate complexes

    Energy Technology Data Exchange (ETDEWEB)

    Vovna, V.I.; Tikhonov, S.A.; Lvov, I.B., E-mail: lvov.ib@dvfu.ru; Osmushko, I.S.; Svistunova, I.V.; Shcheka, O.L.

    2014-12-15

    Highlights: • The electronic structure of three spiroborate complexes—boron 1,2-dioxyphenylene β-diketonates has been investigated. • UV and X-ray photoelectron spectra have been interpreted. • DFT calculations have been used for interpretation of spectral bands. • The binding energy of nonequivalent carbon and oxygen atoms were measured. • The structure of X-ray photoelectron spectra of the valence electrons is in good agreement with the energies and composition of Kohn–Sham orbitals. - Abstract: The electronic structure of the valence and core levels of three spiroborate complexes – boron 1,2-dioxyphenylene β-diketonates – has been investigated by methods of UV and X-ray photoelectron spectroscopy and quantum chemical density functional theory. The ionization energy of π- and n-orbitals of the dioxyphenylene fragment and β-diketonate ligand were measured from UV photoelectron spectra. This made it possible to determine the effect of substitution of one or two methyl groups by the phenyl in diketone on the electronic structure of complexes. The binding energy of nonequivalent carbon and oxygen atoms were measured from X-ray photoelectron spectra. The results of calculations of the energy of the valence orbitals of complexes allowed us to refer bands observed in the spectra of the valence electrons to the 2s-type levels of carbon and oxygen.

  19. Structural determinants of students' employability: Influence of ...

    African Journals Online (AJOL)

    Structural determinants of students' employability: Influence of career ... greatest influence on students' employability, followed by decision-making skills, and ... efforts in developing app-ropriate strategies so as to engage undergraduates with ...

  20. Uranium hetero-bimetallic complexes: synthesis, structure and magnetic properties

    International Nuclear Information System (INIS)

    Le Borgne, Th.

    2000-01-01

    The aim of this thesis is to synthesize molecular complexes with uranium and transition metal ions in close proximity, to determine the nature of the magnetic interaction between them. We decided to use Schiff bases as assembling ligands, which are unusual for uranium (IV). Although the simplest Schiff bases, such as H 2 Salen, lead to ligand exchange reactions, the bi-compartmental Schiff base H 4 L 6 (bis(3-hydroxy-salicylidene) - 2,2-dimethyl-propylene) allows the crystal structure determination of the complex [L 6 Cu(pyr)]U[L 6 Cu].2pyr, obtained by reaction of the metallo-ligand H 2 L 6 Cu with U(acac) 4 . In this manner, the complexes [L 6 Co(pyr)] 2 U and [L 6 Ni(pyr)] 2 U.pyr were also isolated, as well as the compounds in which the paramagnetic ions have been exchanged by the diamagnetic ions Zn II , Zr IV and Th IV ': [L 6 Zn(pyr)] 2 U, [L 6 Cu] 2 Zr and [L 6 Cu(pyr)]Th[L 6 Cu].2pyr. These complexes are the first which involve three metallic centres assembling by the means of a hexa-dentate Schiff base. The crystalline structures show, for all these complexes, the outstanding orthogonal arrangement of the two fragments L 6 M around the central atom which is in a dodecahedral environment of eight oxygen atoms of two Schiff bases. The syntheses of the isostructural complexes Cu2 II and Zn 2 U in which the uranium (IV) ion is close, in the first one, to the paramagnetic ion Cu II and, in the second one, to the diamagnetic ion Zn II , has allowed the use of the empiric method to determine the nature of the magnetic interaction between an f element and a transition metal. The comparison of the magnetic behaviour of two complexes Cu 2 U and Zn 2 U, expressed by the variation of χT vs T, reveals the ferromagnetic interaction in the heart of the triad Cu-U-Cu. The magnetic behaviour of the complexes Cu 2 Th et Cu 2 Zr which does not show any coupling between the two copper (II) ions and the weak antiferromagnetic interaction in the Ni 2 U compound, favour the

  1. Protein Structure Determination Using Chemical Shifts

    DEFF Research Database (Denmark)

    Christensen, Anders Steen

    is determined using only chemical shifts recorded and assigned through automated processes. The CARMSD to the experimental X-ray for this structure is 1.1. Å. Additionally, the method is combined with very sparse NOE-restraints and evolutionary distance restraints and tested on several protein structures >100...

  2. Linking structural features of protein complexes and biological function.

    Science.gov (United States)

    Sowmya, Gopichandran; Breen, Edmond J; Ranganathan, Shoba

    2015-09-01

    Protein-protein interaction (PPI) establishes the central basis for complex cellular networks in a biological cell. Association of proteins with other proteins occurs at varying affinities, yet with a high degree of specificity. PPIs lead to diverse functionality such as catalysis, regulation, signaling, immunity, and inhibition, playing a crucial role in functional genomics. The molecular principle of such interactions is often elusive in nature. Therefore, a comprehensive analysis of known protein complexes from the Protein Data Bank (PDB) is essential for the characterization of structural interface features to determine structure-function relationship. Thus, we analyzed a nonredundant dataset of 278 heterodimer protein complexes, categorized into major functional classes, for distinguishing features. Interestingly, our analysis has identified five key features (interface area, interface polar residue abundance, hydrogen bonds, solvation free energy gain from interface formation, and binding energy) that are discriminatory among the functional classes using Kruskal-Wallis rank sum test. Significant correlations between these PPI interface features amongst functional categories are also documented. Salt bridges correlate with interface area in regulator-inhibitors (r = 0.75). These representative features have implications for the prediction of potential function of novel protein complexes. The results provide molecular insights for better understanding of PPIs and their relation to biological functions. © 2015 The Protein Society.

  3. Modeling the Structure and Complexity of Engineering Routine Design Problems

    NARCIS (Netherlands)

    Jauregui Becker, Juan Manuel; Wits, Wessel Willems; van Houten, Frederikus J.A.M.

    2011-01-01

    This paper proposes a model to structure routine design problems as well as a model of its design complexity. The idea is that having a proper model of the structure of such problems enables understanding its complexity, and likewise, a proper understanding of its complexity enables the development

  4. Determination of stability constants of lanthanide complexes with tetracycline

    International Nuclear Information System (INIS)

    Saiki, Mitiko

    1975-01-01

    The stability constants of complexes compounds formed with tetracycline and lanthanides elements were determined for all lanthanides except promethium. The experimental procedure used was solvent extraction of the lanthanides labelled with their radioactive isotopes. It was shown that the formed complexes are mononuclear and that no hydroxo complexes or negatively charged complexes are formed in the experimental conditions of this work. Four methods of calculation were used for all complexes studied: the method of the average number of ligands, the method of limiting value, the method of two parameters and the method of weighted least squares. A comparison was made of the graphical methods with the method of least squares, showing the convenience of preceding least squares calculation by the graphical methods, in order to verify eventual mistakes of numerical data. It was shown the advantage of using radioisotopes of the elements for such a study, specially if the solvent extraction technique is used to-get the experimental data. (author)

  5. Analytical determination of plutonium in the presence of complexing agents

    International Nuclear Information System (INIS)

    Nebel', D.

    1975-01-01

    The complexing of Pu(4) and Pu(6) with citrate and lactate were studied to establish possibilities which are provided by the complexing for analytical determination of plutonium in a solution. Plutonium in the sample analyzed is preliminarily reduced up to trivalent state. Then trivalent plutonium is oxidized up to tetravalent on the platinum electrode at +1.05 V. To avoid further oxidation complexing agents are added. The value of pH=2-4 is maintained to stabilize the oxidation degree. If hexavalent plutonium should be obtained, the oxidation is performed at the voltage of +1.5 V in the absence of complexing agents. Based on a detailed study of absorption spectra of plutonium complexes of various oxidation degrees it is stated that the most suitable for analytical purposes is the oxidation degree of Pu=4

  6. Structural basis for energy transduction by respiratory alternative complex III.

    Science.gov (United States)

    Sousa, Joana S; Calisto, Filipa; Langer, Julian D; Mills, Deryck J; Refojo, Patrícia N; Teixeira, Miguel; Kühlbrandt, Werner; Vonck, Janet; Pereira, Manuela M

    2018-04-30

    Electron transfer in respiratory chains generates the electrochemical potential that serves as energy source for the cell. Prokaryotes can use a wide range of electron donors and acceptors and may have alternative complexes performing the same catalytic reactions as the mitochondrial complexes. This is the case for the alternative complex III (ACIII), a quinol:cytochrome c/HiPIP oxidoreductase. In order to understand the catalytic mechanism of this respiratory enzyme, we determined the structure of ACIII from Rhodothermus marinus at 3.9 Å resolution by single-particle cryo-electron microscopy. ACIII presents a so-far unique structure, for which we establish the arrangement of the cofactors (four iron-sulfur clusters and six c-type hemes) and propose the location of the quinol-binding site and the presence of two putative proton pathways in the membrane. Altogether, this structure provides insights into a mechanism for energy transduction and introduces ACIII as a redox-driven proton pump.

  7. Structure of the Deactive State of Mammalian Respiratory Complex I.

    Science.gov (United States)

    Blaza, James N; Vinothkumar, Kutti R; Hirst, Judy

    2018-02-06

    Complex I (NADH:ubiquinone oxidoreductase) is central to energy metabolism in mammalian mitochondria. It couples NADH oxidation by ubiquinone to proton transport across the energy-conserving inner membrane, catalyzing respiration and driving ATP synthesis. In the absence of substrates, active complex I gradually enters a pronounced resting or deactive state. The active-deactive transition occurs during ischemia and is crucial for controlling how respiration recovers upon reperfusion. Here, we set a highly active preparation of Bos taurus complex I into the biochemically defined deactive state, and used single-particle electron cryomicroscopy to determine its structure to 4.1 Å resolution. We show that the deactive state arises when critical structural elements that form the ubiquinone-binding site become disordered, and we propose reactivation is induced when substrate binding to the NADH-reduced enzyme templates their reordering. Our structure both rationalizes biochemical data on the deactive state and offers new insights into its physiological and cellular roles. Copyright © 2018 The Authors. Published by Elsevier Ltd.. All rights reserved.

  8. The structure and singularities of arc complexes

    DEFF Research Database (Denmark)

    Penner, Robert

    A classical combinatorial fact is that the simplicial complex consisting of disjointly embedded chords in a convex planar polygon is a sphere. For any surface F with non-empty boundary, there is an analogous complex Arc(F) consisting of suitable equivalence classes of arcs in F connecting its bou...

  9. Synthesis, characterization and crystal structure determination of a new vanadium(IV) Schiff base complex (VOL.sub.2./sub.) and investigation of its catalytic activity in the epoxidation of cyclooctene

    Czech Academy of Sciences Publication Activity Database

    Grivani, G.; Tahmasebi, V.; Khalaji, A.D.; Fejfarová, Karla; Dušek, Michal

    2013-01-01

    Roč. 51, č. 1 (2013), s. 54-60 ISSN 0277-5387 R&D Projects: GA ČR(CZ) GAP204/11/0809 Institutional support: RVO:68378271 Keywords : vanadium (IV) * Schiff base * single crystal * structure determination * catalysis * epoxidation Subject RIV: CB - Analytical Chemistry, Separation Impact factor: 2.047, year: 2013

  10. Choosing the Best Enzyme Complex Structure Made Easy.

    Science.gov (United States)

    Das, Sayoni; Orengo, Christine

    2018-04-03

    In this issue of Structure, Tyzack et al. (2018) present a study of enzyme-ligand complexes in the PDB and show that the molecular similarity of bound and cognate ligands can be used to choose the most biologically appropriate complex structure for analysis when multiple structures are available. Copyright © 2018 Elsevier Ltd. All rights reserved.

  11. Capital Structure Determinants and Governance Structure Variety in Franchising

    NARCIS (Netherlands)

    T. Jiang (Tao)

    2009-01-01

    textabstractThis thesis investigates two questions: the determinants of capital structure in franchising and its subsequent impact on the franchise financing decisions; and the efficient governance structure choice in franchising. We posit that firms franchise in order to benefit from the reduced

  12. Determination of complex microcalorimeter parameters with impedance measurements

    International Nuclear Information System (INIS)

    Saab, T.; Bandler, S.R.; Chervenak, J.; Figueroa-Feliciano, E.; Finkbeiner, F.; Iyomoto, N.; Kelley, R.L.; Kilbourne, C.A.; Lindeman, M.A.; Porter, F.S.; Sadleir, J.

    2006-01-01

    The proper understanding and modeling of a microcalorimeter's response requires accurate knowledge of a handful of parameters, such as C, G, α. While a few of these parameters are directly determined from the IV characteristics, some others, notoriously the heat capacity (C) and α, appear in degenerate combinations in most measurable quantities. The consideration of a complex microcalorimeter leads to an added ambiguity in the determination of the parameters. In general, the dependence of the microcalorimeter's complex impedance on these various parameters varies with frequency. This dependence allows us to determine individual parameters by fitting the prediction of the microcalorimeter model to impedance data. In this paper we describe efforts at characterizing the Goddard X-ray microcalorimeters. With the parameters determined by this method, we compare the pulse shape and noise spectra predictions to data taken with the same devices

  13. Is Phenomenal Consciousness a Complex Structure?

    OpenAIRE

    Stieg, Chuck

    2004-01-01

    Evolutionary explanations of psychological phenomena have become widespread. This paper examines a recent attempt by Nichols and Grantham (2000) to circumvent the problem of epiphenomenalism in establishing the selective status of consciousness. Nichols and Grantham (2000) argue that a case can be made for the view that consciousness is an adaptation based on its complexity. I set out this argument and argue that it fails to establish that phenomenal consciousness is a complex system. It ...

  14. Structure of rhenium (5) complexes with petroleum organic sulfur compounds

    International Nuclear Information System (INIS)

    Akhmadieva, R.G.; Yusupova, N.A.; Numanov, N.U.; Basitova, S.M.

    1985-01-01

    Structure of Re(5) complexes with petroleum sulfides (L) of ReOCl 3 (L) 2 composition is studied by the UV- and IR-spectroscopy method in a short-wave and long-wave ranges. It is shown that Re(5) complex with L are of the form of flattened octahedron,where three Cl atoms and one L molecule are arranged in the plane around Re atom. The structure is analogous to structure of Re complexes with synthetic cyclic sulfides

  15. Structural determination of intact proteins using mass spectrometry

    Science.gov (United States)

    Kruppa, Gary [San Francisco, CA; Schoeniger, Joseph S [Oakland, CA; Young, Malin M [Livermore, CA

    2008-05-06

    The present invention relates to novel methods of determining the sequence and structure of proteins. Specifically, the present invention allows for the analysis of intact proteins within a mass spectrometer. Therefore, preparatory separations need not be performed prior to introducing a protein sample into the mass spectrometer. Also disclosed herein are new instrumental developments for enhancing the signal from the desired modified proteins, methods for producing controlled protein fragments in the mass spectrometer, eliminating complex microseparations, and protein preparatory chemical steps necessary for cross-linking based protein structure determination.Additionally, the preferred method of the present invention involves the determination of protein structures utilizing a top-down analysis of protein structures to search for covalent modifications. In the preferred method, intact proteins are ionized and fragmented within the mass spectrometer.

  16. Determination of the stability constants of uranium-tetracycline complexes

    International Nuclear Information System (INIS)

    Tarenzi, L.R.; Saiki, M.

    1983-01-01

    Stability constants of complexes formed with tetracycline (TC) and uranium have been determined by solvent extraction technique. The site on the tetracycline molecule at which uranyl ion may be bound has been studied by means of potentiometric titration and spectrophotometric techniques. The complex species with 1:1 and 1:2 for UO 2 : TC ratio have been identified by conductometric titration. Solvent extraction studies have also shown that the complexes are mononuclear of the type UO 2 (TC) sub (n) (n=1,2) and that no hidroxocomplexes or negatively charged complexes have been formed. Stability constant values have been calculated by numerical weighted least square method and by graphical methods of two parameters, of the average number of ligands and of the limiting value. (Author) [pt

  17. Structural motifs of diiodine complexes with amides and thioamides.

    Science.gov (United States)

    Parigoridi, Ioanna-Efpraxia; Corban, Ghada J; Hadjikakou, Sotiris K; Hadjiliadis, Nick; Kourkoumelis, Nikolaos; Kostakis, George; Psycharis, Vassilis; Raptopoulou, Catherine P; Kubicki, Maciej

    2008-10-14

    The reaction of 2-pyrimidone hydrochloride ([C(4)H(5)N(2)O](+)[Cl](-) or [PMOH(2)](+)[Cl](-)) with diiodine in a dichloromethane-methanol solution resulted in the formation of ([C(4)H(5)N(2)O](+))(2)[I(2)Cl(2)](2-) (1) complex. The compound was characterized by elemental analysis, FT-IR, DTA-TG and conductivity titrations. The crystal structure of 1 was also determined by X-ray diffraction at 294(1) K. Compound 1 is monoclinic, space group P2(1)/n, consisting of two cationic [PMOH(2)](+) species and a [I(2)Cl(2)](2-) counter dianion. The cation is in its keto form. Direct reaction of thiazolidine-2-thione (tzdtH), with diiodine in dichloromethane solution, on the other hand, led to the formation of a crystalline solid which contained two complexes of formulae [(tzdtH)(2)I](+)[I(3)](-).2I(2) (2) and [(tzdtH)I(2)](2).I(2) (2a) in a ratio of 90 to 10%. Complex 2a was characterized by X-ray analysis at 180(2) K. Compound is monoclinic, space group C2/c and contains two units of [(tzdtH)I(2)] "spoke" structures. Compound 1, as well as the known species iodonium salt [(tzdtH)(2)I](+)[I(3)](-).2I(2) (2) and the charge transfer (CT) iodine complexes of formulae [(bztzdtH)I(2)] (3) and [(bztzdtH)I(2)].I(2) (4) (bztzdtH = 2-mercaptobenzothiazole) with "spoke" and extended "spoke" structures respectively, were tested for their oxidizing activity towards 3,5-di-tert-butylcatechol to 3,5-di-tert-butyl-o-benzoquinone.

  18. Advances on surface structural determination by LEED

    International Nuclear Information System (INIS)

    Soares, Edmar A; De Carvalho, Vagner E; De Castilho, Caio M C

    2011-01-01

    In the last 40 years, low energy electron diffraction (LEED) has proved to be the most reliable quantitative technique for surface structural determination. In this review, recent developments related to the theory that gives support to LEED structural determination are discussed under a critical analysis of the main theoretical approximation-the muffin-tin calculation. The search methodologies aimed at identifying the best matches between theoretical and experimental intensity versus voltage curves are also considered, with the most recent procedures being reviewed in detail. (topical review)

  19. 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.

  20. Structural complexities in the active layers of organic electronics.

    Science.gov (United States)

    Lee, Stephanie S; Loo, Yueh-Lin

    2010-01-01

    The field of organic electronics has progressed rapidly in recent years. However, understanding the direct structure-function relationships between the morphology in electrically active layers and the performance of devices composed of these materials has proven difficult. The morphology of active layers in organic electronics is inherently complex, with heterogeneities existing across multiple length scales, from subnanometer to micron and millimeter range. A major challenge still facing the organic electronics community is understanding how the morphology across all of the length scales in active layers collectively determines the device performance of organic electronics. In this review we highlight experiments that have contributed to the elucidation of structure-function relationships in organic electronics and also point to areas in which knowledge of such relationships is still lacking. Such knowledge will lead to the ability to select active materials on the basis of their inherent properties for the fabrication of devices with prespecified characteristics.

  1. Complex photonic structures for energy efficiency

    Directory of Open Access Journals (Sweden)

    Wiersma D. S.

    2013-06-01

    Full Text Available Photonic structures are playing an increasingly important role in energy efficiency. In particular, they can help to control the flow of light and improve the optical properties of photovoltaic solar cells. We will explain the physics of light transport in such structures with a special focus on disordered materials.

  2. Ab initio lattice dynamics of complex structures

    DEFF Research Database (Denmark)

    Voss, Johannes

    2008-01-01

    In this thesis, density functional theory is applied in a study of thermodynamic properties of so-called complex metal hydrides, which are promising materials for hydrogen storage applications. Since the unit cells of these crystals can be relatively large with many symmetrically inequivalent ato...

  3. Representing Personal Determinants in Causal Structures.

    Science.gov (United States)

    Bandura, Albert

    1984-01-01

    Responds to Staddon's critique of the author's earlier article and addresses issues raised by Staddon's (1984) alternative models of causality. The author argues that it is not the formalizability of causal processes that is the issue but whether cognitive determinants of behavior are reducible to past stimulus inputs in causal structures.…

  4. Approach of Complex Networks for the Determination of Brain Death

    Institute of Scientific and Technical Information of China (English)

    SUN Wei-Gang; CAO Jian-Ting; WANG Ru-Bin

    2011-01-01

    In clinical practice, brain death is the irreversible end of all brain activity. Compared to current statistical methods for the determination of brain death, we focus on the approach of complex networks for real-world electroencephalography in its determination. Brain functional networks constructed by correlation analysis are derived, and statistical network quantities used for distinguishing the patients in coma or brain death state, such as average strength, clustering coefficient and average path length, are calculated. Numerical results show that the values of network quantities of patients in coma state are larger than those of patients in brain death state. Our Sndings might provide valuable insights on the determination of brain death.%@@ In clinical practice, brain death is the irreversible end of all brain activity.Compared to current statistical methods for the determination of brain death, we focus on the approach of complex networks for real-world electroencephalography in its determination.Brain functional networks constructed by correlation analysis axe derived, and statistical network quantities used for distinguishing the patients in coma or brain death state, such as average strength, clustering coefficient and average path length, are calculated.Numerical results show that the values of network quantities of patients in coma state are larger than those of patients in brain death state.Our findings might provide valuable insights on the determination of brain death.

  5. Automated analysis and design of complex structures

    International Nuclear Information System (INIS)

    Wilson, E.L.

    1977-01-01

    This paper discusses the following: 1. The relationship of analysis to design. 2. New methods of analysis. 3. Improved finite elements. 4. Effect of minicomputer on structural analysis methods. 5. The use of system of microprocessors for nonlinear structural analysis. 6. The role of interacting graphics systems in future analysis and design. The discussion focusses on the impact of new inexpensive computer hardware on design and analysis methods. (Auth.)

  6. Complex structures in the Nash-Moser category

    DEFF Research Database (Denmark)

    Gravesen, Jens

    1989-01-01

    Working in the Nash-Moser category, it is shown that the harmonic and holomorphic differentials and the Weierstrass points on a closed Riemann surface depend smoothly on the complex structure. It is also shown that the space of complex structures on any compact surface forms a principal bundle over...

  7. Capital Structure Determinants and Governance Structure Variety in Franchising

    OpenAIRE

    Jiang, Tao

    2009-01-01

    textabstractThis thesis investigates two questions: the determinants of capital structure in franchising and its subsequent impact on the franchise financing decisions; and the efficient governance structure choice in franchising. We posit that firms franchise in order to benefit from the reduced franchisees’ operational risks by limiting the debt level, such that the franchisor can bear more debt and gain tax-deduction benefits. Specific hypotheses are based on various theories like resource...

  8. Complex decision making using a structured framework

    International Nuclear Information System (INIS)

    Anderson, S.A.; McKeown, T.J.; Jankousky, J.L.

    1994-01-01

    In response to regulatory requirements, Rocky Flats has developed and implemented a methodology to select primary treatment technologies for its mixed low-level (MLL) wastes. Several factors have contributed to the complexity of technology selection at Rocky Flats, including lack of detailed waste characterization data, lack of detailed information about the technologies under consideration, and the intense public scrutiny that the selection process is expected to generate. These three factors were the primary drivers for development of the selection methodology

  9. Structure of the haptoglobin-haemoglobin complex

    DEFF Research Database (Denmark)

    Andersen, Christian Brix Folsted; Torvund-Jensen, Morten; Nielsen, Marianne Jensby

    2012-01-01

    to oxidative modification after exposure to haem-induced reactive oxygen species are buried in the haptoglobin-haemoglobin interface, thus showing a direct protective role of haptoglobin. The haptoglobin loop previously shown to be essential for binding of haptoglobin-haemoglobin to the macrophage scavenger...... that the rigid dimeric complex can bind two receptors. Such receptor cross-linkage may facilitate scavenging and explain the increased functional affinity of multimeric haptoglobin-haemoglobin for CD163 (ref. 4)....

  10. Cellulose synthase complex organization and cellulose microfibril structure.

    Science.gov (United States)

    Turner, Simon; Kumar, Manoj

    2018-02-13

    Cellulose consists of linear chains of β-1,4-linked glucose units, which are synthesized by the cellulose synthase complex (CSC). In plants, these chains associate in an ordered manner to form the cellulose microfibrils. Both the CSC and the local environment in which the individual chains coalesce to form the cellulose microfibril determine the structure and the unique physical properties of the microfibril. There are several recent reviews that cover many aspects of cellulose biosynthesis, which include trafficking of the complex to the plasma membrane and the relationship between the movement of the CSC and the underlying cortical microtubules (Bringmann et al. 2012 Trends Plant Sci. 17 , 666-674 (doi:10.1016/j.tplants.2012.06.003); Kumar & Turner 2015 Phytochemistry 112 , 91-99 (doi:10.1016/j.phytochem.2014.07.009); Schneider et al. 2016 Curr. Opin. Plant Biol. 34 , 9-16 (doi:10.1016/j.pbi.2016.07.007)). In this review, we will focus on recent advances in cellulose biosynthesis in plants, with an emphasis on our current understanding of the structure of individual catalytic subunits together with the local membrane environment where cellulose synthesis occurs. We will attempt to relate this information to our current knowledge of the structure of the cellulose microfibril and propose a model in which variations in the structure of the CSC have important implications for the structure of the cellulose microfibril produced.This article is part of a discussion meeting issue 'New horizons for cellulose nanotechnology'. © 2017 The Author(s).

  11. Rigid, non-porous and tunable hybrid p-aminobenzoate/TiO2 materials: Toward a fine structural determination of the immobilized RhCl(Ph3)3 complex

    KAUST Repository

    Espinas, Jeff

    2015-05-01

    By exchange of ligands, Wilkinson complex RhCl(PPh3)3 are immobilized on p-aminobenzoate/TiO2 with different organic loading (6, 11 and 16%). This new hybrid material exhibit a linear correlation between the ligand content of the starting TiO2 and the rhodium loading, showing the accessibility of all surfaces amines fonctions on the non-porous parent materials. 1H, 13C, and 1D, 2D INAQUEDATE refocused and J-resolved 31P solid-state NMR confirm the well-defined structure [(≡TiO)2(n{right tail}2-O2C-C6H4-NH2)RhCl-cis-(PPh3)2]. New immobilized catalysts show interesting activity in cyclohexene hydroformylation.

  12. Rigid, non-porous and tunable hybrid p-aminobenzoate/TiO2 materials: Toward a fine structural determination of the immobilized RhCl(Ph3)3 complex

    KAUST Repository

    Espinas, Jeff; Rahal, Raed; Abou-Hamad, Edy; El Eter, Mohamad; Basset, Jean-Marie

    2015-01-01

    By exchange of ligands, Wilkinson complex RhCl(PPh3)3 are immobilized on p-aminobenzoate/TiO2 with different organic loading (6, 11 and 16%). This new hybrid material exhibit a linear correlation between the ligand content of the starting TiO2 and the rhodium loading, showing the accessibility of all surfaces amines fonctions on the non-porous parent materials. 1H, 13C, and 1D, 2D INAQUEDATE refocused and J-resolved 31P solid-state NMR confirm the well-defined structure [(≡TiO)2(n{right tail}2-O2C-C6H4-NH2)RhCl-cis-(PPh3)2]. New immobilized catalysts show interesting activity in cyclohexene hydroformylation.

  13. Relationships between structural complexity, coral traits, and reef fish assemblages

    Science.gov (United States)

    Darling, Emily S.; Graham, Nicholas A. J.; Januchowski-Hartley, Fraser A.; Nash, Kirsty L.; Pratchett, Morgan S.; Wilson, Shaun K.

    2017-06-01

    With the ongoing loss of coral cover and the associated flattening of reef architecture, understanding the links between coral habitat and reef fishes is of critical importance. Here, we investigate whether considering coral traits and functional diversity provides new insights into the relationship between structural complexity and reef fish communities, and whether coral traits and community composition can predict structural complexity. Across 157 sites in Seychelles, Maldives, the Chagos Archipelago, and Australia's Great Barrier Reef, we find that structural complexity and reef zone are the strongest and most consistent predictors of reef fish abundance, biomass, species richness, and trophic structure. However, coral traits, diversity, and life histories provided additional predictive power for models of reef fish assemblages, and were key drivers of structural complexity. Our findings highlight that reef complexity relies on living corals—with different traits and life histories—continuing to build carbonate skeletons, and that these nuanced relationships between coral assemblages and habitat complexity can affect the structure of reef fish assemblages. Seascape-level estimates of structural complexity are rapid and cost effective with important implications for the structure and function of fish assemblages, and should be incorporated into monitoring programs.

  14. Antioxidant study of quercetin and their metal complex and determination of stability constant by spectrophotometry method.

    Science.gov (United States)

    Ravichandran, R; Rajendran, M; Devapiriam, D

    2014-03-01

    Quercetin found chelate cadmium ions, scavenge free radicals produced by cadmium. Hence new complex, quercetin with cadmium was synthesised, and the synthesised complex structures were determined by UV-vis spectrophotometry, infrared spectroscopy, thermogravimetry and differential thermal analysis techniques (UV-vis, IR, TGA and DTA). The equilibrium stability constants of quercetin-cadmium complex were determined by Job's method. The determined stability constant value of quercetin-cadminum complex at pH 4.4 is 2.27×10(6) and at pH 7.4 is 7.80×10(6). It was found that the quercetin and cadmium ion form 1:1 complex in both pH 4.4 and pH 7.4. The structure of the compounds was elucidated on the basis of obtained results. Furthermore, the antioxidant activity of the free quercetin and quercetin-cadmium complexes were determined by DPPH and ABTS assays. Copyright © 2013 Elsevier Ltd. All rights reserved.

  15. Metallacyclopentadienes: structural features and coordination in transition metal complexes

    International Nuclear Information System (INIS)

    Dolgushin, Fedor M; Yanovsky, Aleksandr I; Antipin, Mikhail Yu

    2004-01-01

    Results of structural studies of polynuclear transition metal complexes containing the metallacyclopentadiene fragment are overviewed. The structural features of the complexes in relation to the nature of the substituents in the organic moiety of the metallacycles, the nature of the transition metals and their ligand environment are analysed. The main structural characteristics corresponding to different modes of coordination of metallacyclopentadienes to one or two additional metal centres are revealed.

  16. Jealousy Graphs: Structure and Complexity of Decentralized Stable Matching

    Science.gov (United States)

    2013-01-01

    REPORT Jealousy Graphs: Structure and Complexity of Decentralized Stable Matching 14. ABSTRACT 16. SECURITY CLASSIFICATION OF: The stable matching...Franceschetti 858-822-2284 3. DATES COVERED (From - To) Standard Form 298 (Rev 8/98) Prescribed by ANSI Std. Z39.18 - Jealousy Graphs: Structure and...market. Using this structure, we are able to provide a ner analysis of the complexity of a subclass of decentralized matching markets. Jealousy

  17. Coordination symmetry determination of some lanthanide complexes by x-ray diffraction

    International Nuclear Information System (INIS)

    Oliveira Paiva Santos, C. de.

    1983-01-01

    The x-ray determination of the crystal and molecular structures of three lanthanide complexes is described. The work is a contribution to the study of the coordination chemistry of lanthanide ions with organic ligands and in particular, it aims to compare the observed point symmetry of the ion environment with spectroscopic predictions. (author)

  18. Supramolecular structure of glibenclamide and β-cyclodextrins complexes.

    Science.gov (United States)

    Lucio, David; Irache, Juan Manuel; Font, María; Martínez-Ohárriz, María Cristina

    2017-09-15

    Glibenclamide is an antidiabetic drug showing low bioavailability as consequence of its low solubility. To solve this drawback, the interaction with cyclodextrins has been proposed. The formation of GB-βCDs inclusion complexes was carried out using different methods, βCD derivatives and drug-to-cyclodextrin ratios. The structures of the corresponding complexes have been studied by molecular modelling, X-ray diffraction and differential thermal analysis. The dissolution behavior of inclusion complexes has been compared to that of pure GB. Dimeric inclusion complexes were obtained with different CD disposals, head-to-head for βCD and head-to-tail for HPβCD and RMβCD. Amorphous inclusion complexes were obtained by employing methods of freeze-drying or coevaporation in ammonia-water. However, crystalline structures were formed by kneading and coevaporation in ethanol/water in the case of GB-βCD complexes. The arrangement of these structures depended on the GB:βCD ratio, yielding cage type structures for 1:3 and 1:5 ratios and channel-type structures for higher GB contents. The amount of GB released and its dissolution rate was considerably increased by the use of amorphous inclusion complexes; whereas, slower GB release rates were found from crystalline inclusion complexes formed by kneading or coevaporation in ethanol/water. In addition, it was found that the porous structure strongly conditioned the GB dissolution rate from crystalline products. Copyright © 2017 Elsevier B.V. All rights reserved.

  19. Simultaneous determination of protein structure and dynamics

    DEFF Research Database (Denmark)

    Lindorff-Larsen, Kresten; Best, Robert B.; DePristo, M. A.

    2005-01-01

    at the atomic level about the structural and dynamical features of proteins-with the ability of molecular dynamics simulations to explore a wide range of protein conformations. We illustrate the method for human ubiquitin in solution and find that there is considerable conformational heterogeneity throughout......We present a protocol for the experimental determination of ensembles of protein conformations that represent simultaneously the native structure and its associated dynamics. The procedure combines the strengths of nuclear magnetic resonance spectroscopy-for obtaining experimental information...... the protein structure. The interior atoms of the protein are tightly packed in each individual conformation that contributes to the ensemble but their overall behaviour can be described as having a significant degree of liquid-like character. The protocol is completely general and should lead to significant...

  20. Approach of Complex Networks for the Determination of Brain Death

    International Nuclear Information System (INIS)

    Sun Wei-Gang; Cao Jian-Ting; Wang Ru-Bin

    2011-01-01

    In clinical practice, brain death is the irreversible end of all brain activity. Compared to current statistical methods for the determination of brain death, we focus on the approach of complex networks for real-world electroencephalography in its determination. Brain functional networks constructed by correlation analysis are derived, and statistical network quantities used for distinguishing the patients in coma or brain death state, such as average strength, clustering coefficient and average path length, are calculated. Numerical results show that the values of network quantities of patients in coma state are larger than those of patients in brain death state. Our findings might provide valuable insights on the determination of brain death. (cross-disciplinary physics and related areas of science and technology)

  1. Reinforcing Visual Grouping Cues to Communicate Complex Informational Structure.

    Science.gov (United States)

    Bae, Juhee; Watson, Benjamin

    2014-12-01

    In his book Multimedia Learning [7], Richard Mayer asserts that viewers learn best from imagery that provides them with cues to help them organize new information into the correct knowledge structures. Designers have long been exploiting the Gestalt laws of visual grouping to deliver viewers those cues using visual hierarchy, often communicating structures much more complex than the simple organizations studied in psychological research. Unfortunately, designers are largely practical in their work, and have not paused to build a complex theory of structural communication. If we are to build a tool to help novices create effective and well structured visuals, we need a better understanding of how to create them. Our work takes a first step toward addressing this lack, studying how five of the many grouping cues (proximity, color similarity, common region, connectivity, and alignment) can be effectively combined to communicate structured text and imagery from real world examples. To measure the effectiveness of this structural communication, we applied a digital version of card sorting, a method widely used in anthropology and cognitive science to extract cognitive structures. We then used tree edit distance to measure the difference between perceived and communicated structures. Our most significant findings are: 1) with careful design, complex structure can be communicated clearly; 2) communicating complex structure is best done with multiple reinforcing grouping cues; 3) common region (use of containers such as boxes) is particularly effective at communicating structure; and 4) alignment is a weak structural communicator.

  2. FILAMENTARY STRUCTURE OF STAR-FORMING COMPLEXES

    International Nuclear Information System (INIS)

    Myers, Philip C.

    2009-01-01

    The nearest young stellar groups are associated with 'hubs' of column density exceeding 10 22 cm -2 , according to recent observations. These hubs radiate multiple 'filaments' of parsec length, having lower column density and fewer stars. Systems with many filaments tend to have parallel filaments with similar spacing. Such 'hub-filament structure' is associated with all of the nine young stellar groups within 300 pc, forming low-mass stars. Similar properties are seen in infrared dark clouds forming more massive stars. In a new model, an initial clump in a uniform medium is compressed into a self-gravitating, modulated layer. The outer layer resembles the modulated equilibrium of Schmid-Burgk with nearly parallel filaments. The filaments converge onto the compressed clump, which collapses to form stars with high efficiency. The initial medium and condensations have densities similar to those in nearby star-forming clouds and clumps. The predicted structures resemble observed hub-filament systems in their size, shape, and column density, and in the appearance of their filaments. These results suggest that HFS associated with young stellar groups may arise from compression of clumpy gas in molecular clouds.

  3. 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.

  4. 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.

  5. Solving complex band structure problems with the FEAST eigenvalue algorithm

    Science.gov (United States)

    Laux, S. E.

    2012-08-01

    With straightforward extension, the FEAST eigenvalue algorithm [Polizzi, Phys. Rev. B 79, 115112 (2009)] is capable of solving the generalized eigenvalue problems representing traveling-wave problems—as exemplified by the complex band-structure problem—even though the matrices involved are complex, non-Hermitian, and singular, and hence outside the originally stated range of applicability of the algorithm. The obtained eigenvalues/eigenvectors, however, contain spurious solutions which must be detected and removed. The efficiency and parallel structure of the original algorithm are unaltered. The complex band structures of Si layers of varying thicknesses and InAs nanowires of varying radii are computed as test problems.

  6. Colorimetric determination of TOPO and determination of number of ligands of complex

    International Nuclear Information System (INIS)

    Meddour, L.; Nahnah-Boudjellah; Achache, M.

    1998-12-01

    The aim of the present work is the establishment of a new dosage method of trioctylphosphine oxide (TOPO). The basis of this method is colorimetry. It consist on the formation of TOPO-iron thiocynate complex which is brick-red colored, then the analysis by spectrometry UV-VIS at a length wave situated between 480 to 488nm. The number of ligands of this complex (TOPO-iron thiocynate) is determined by means of the curve which join the optic density to the SCN concentration and also to the FE-SCN complex concentration. After that, the calibration curve for the dosage of TOPO in the synthesis mixture is established

  7. Macromolecular structure determination in the post-genome era

    CERN Document Server

    Kuhn, P

    2001-01-01

    Recent advances in genetics, molecular biology and crystallographic instrumentation and methodology have led to a revolution in the field of Structural Molecular Biology (SMB). These combined advances have paved the way to a more complete and detailed understanding of the biological macromolecules that make up an organism, both in terms of their individual functions and also the interactions between them. In this paper we describe a large-scale, genomic approach to the three-dimensional structure determination of macromolecules and their complexes, using high-throughput methodology to streamline all aspects of the process. This task requires the development of automated high-intensity synchrotron beam lines for X-ray diffraction data collection from single crystal samples. Furthermore, these beam lines must be operated within a sophisticated software and hardware environment, which is capable of delivering a completely automated structure determination pipeline. The SMB resource at SSRL is developing a system...

  8. Language structure is partly determined by social structure.

    Directory of Open Access Journals (Sweden)

    Gary Lupyan

    Full Text Available BACKGROUND: Languages differ greatly both in their syntactic and morphological systems and in the social environments in which they exist. We challenge the view that language grammars are unrelated to social environments in which they are learned and used. METHODOLOGY/PRINCIPAL FINDINGS: We conducted a statistical analysis of >2,000 languages using a combination of demographic sources and the World Atlas of Language Structures--a database of structural language properties. We found strong relationships between linguistic factors related to morphological complexity, and demographic/socio-historical factors such as the number of language users, geographic spread, and degree of language contact. The analyses suggest that languages spoken by large groups have simpler inflectional morphology than languages spoken by smaller groups as measured on a variety of factors such as case systems and complexity of conjugations. Additionally, languages spoken by large groups are much more likely to use lexical strategies in place of inflectional morphology to encode evidentiality, negation, aspect, and possession. Our findings indicate that just as biological organisms are shaped by ecological niches, language structures appear to adapt to the environment (niche in which they are being learned and used. As adults learn a language, features that are difficult for them to acquire, are less likely to be passed on to subsequent learners. Languages used for communication in large groups that include adult learners appear to have been subjected to such selection. Conversely, the morphological complexity common to languages used in small groups increases redundancy which may facilitate language learning by infants. CONCLUSIONS/SIGNIFICANCE: We hypothesize that language structures are subjected to different evolutionary pressures in different social environments. Just as biological organisms are shaped by ecological niches, language structures appear to adapt to the

  9. STRUCTURE AND COMPLEX THERAPY OF DORSALGIA IN CHILDREN

    Directory of Open Access Journals (Sweden)

    A. A. Smirnova

    2014-01-01

    Full Text Available The article presents results of back pain syndrome screening in a population of children according to the poll of 600 students of classes 1–11. The spread of dorsalgiae is 19%. According to the examination, nosological and clinical structure of dorsalgiae was determined in 35 children of 3–18 years of age hospitalized due to back pain. Lumbalgia was revealed in 55 (52% patients; cervicalgia — in 31 (30% patients; thoracalgia — in 19 (18% patients. Juvenile osteochondrosis of lumbosacral spine is the cause of lumbosacral pain syndrome in most patients. The authors analyzed complex treatment efficacy and demonstrated that affective disorders are a prognostically significant factor of back pain onset. 

  10. The complex Langevin analysis of spontaneous symmetry breaking induced by complex fermion determinant

    Energy Technology Data Exchange (ETDEWEB)

    Ito, Yuta [KEK Theory Center, High Energy Accelerator Research Organization,1-1 Oho, Tsukuba, Ibaraki 305-0801 (Japan); Nishimura, Jun [KEK Theory Center, High Energy Accelerator Research Organization,1-1 Oho, Tsukuba, Ibaraki 305-0801 (Japan); Graduate University for Advanced Studies (SOKENDAI),1-1 Oho, Tsukuba, Ibaraki 305-0801 (Japan)

    2016-12-05

    In many interesting physical systems, the determinant which appears from integrating out fermions becomes complex, and its phase plays a crucial role in the determination of the vacuum. An example of this is QCD at low temperature and high density, where various exotic fermion condensates are conjectured to form. Another example is the Euclidean version of the type IIB matrix model for 10d superstring theory, where spontaneous breaking of the SO(10) rotational symmetry down to SO(4) is expected to occur. When one applies the complex Langevin method to these systems, one encounters the singular-drift problem associated with the appearance of nearly zero eigenvalues of the Dirac operator. Here we propose to avoid this problem by deforming the action with a fermion bilinear term. The results for the original system are obtained by extrapolations with respect to the deformation parameter. We demonstrate the power of this approach by applying it to a simple matrix model, in which spontaneous symmetry breaking from SO(4) to SO(2) is expected to occur due to the phase of the complex fermion determinant. Unlike previous work based on a reweighting-type method, we are able to determine the true vacuum by calculating the order parameters, which agree with the prediction by the Gaussian expansion method.

  11. Step Complexity Measure for Emergency Operating Procedures - Determining Weighting Factors

    International Nuclear Information System (INIS)

    Park, Jinkyun; Jung, Wondea; Kim, Jaewhan; Ha, Jaejoo

    2003-01-01

    In complex systems, such as nuclear power plants (NPPs) or airplane control systems, human error has been regarded as the primary cause of many events. Therefore, to ensure system safety, extensive effort has been made to identify the significant factors that can cause human error. According to related studies, written manuals or operating procedures are revealed as one of the important factors, and the understandability is pointed out as one of the major reasons for procedure-related human errors.Many qualitative checklists have been suggested to evaluate emergency operating procedures (EOPs) of NPPs so as to minimize procedure-related human errors. However, since qualitative evaluations using checklists have some drawbacks, a quantitative measure that can quantify the complexity of EOPs is indispensable.From this necessity, Park et al. suggested the step complexity (SC) measure to quantify the complexity of procedural steps included in EOPs. To verify the appropriateness of the SC measure, averaged step performance time data obtained from emergency training records of the loss-of-coolant accident (LOCA) and the excess steam demand event were compared with estimated SC scores. However, although averaged step performance time data and estimated SC scores show meaningful correlation, some important issues such as determining proper weighting factors have to be clarified to ensure the appropriateness of the SC measure. These were not properly dealt with due to a lack of backup data.In this paper, to resolve one of the important issues, emergency training records are additionally collected and analyzed in order to determine proper weighting factors. The total number of collected records is 66, and the training scenarios cover five emergency conditions including the LOCA, the steam generator tube rupture, the loss of all feedwater, the loss of off-site power, and the station blackout. From these records, average step performance time data are retrieved, and new

  12. Global search in photoelectron diffraction structure determination using genetic algorithms

    Energy Technology Data Exchange (ETDEWEB)

    Viana, M L [Departamento de Fisica, Icex, UFMG, Belo Horizonte, Minas Gerais (Brazil); Muino, R Diez [Donostia International Physics Center DIPC, Paseo Manuel de Lardizabal 4, 20018 San Sebastian (Spain); Soares, E A [Departamento de Fisica, Icex, UFMG, Belo Horizonte, Minas Gerais (Brazil); Hove, M A Van [Department of Physics and Materials Science, City University of Hong Kong, Hong Kong (China); Carvalho, V E de [Departamento de Fisica, Icex, UFMG, Belo Horizonte, Minas Gerais (Brazil)

    2007-11-07

    Photoelectron diffraction (PED) is an experimental technique widely used to perform structural determinations of solid surfaces. Similarly to low-energy electron diffraction (LEED), structural determination by PED requires a fitting procedure between the experimental intensities and theoretical results obtained through simulations. Multiple scattering has been shown to be an effective approach for making such simulations. The quality of the fit can be quantified through the so-called R-factor. Therefore, the fitting procedure is, indeed, an R-factor minimization problem. However, the topography of the R-factor as a function of the structural and non-structural surface parameters to be determined is complex, and the task of finding the global minimum becomes tough, particularly for complex structures in which many parameters have to be adjusted. In this work we investigate the applicability of the genetic algorithm (GA) global optimization method to this problem. The GA is based on the evolution of species, and makes use of concepts such as crossover, elitism and mutation to perform the search. We show results of its application in the structural determination of three different systems: the Cu(111) surface through the use of energy-scanned experimental curves; the Ag(110)-c(2 x 2)-Sb system, in which a theory-theory fit was performed; and the Ag(111) surface for which angle-scanned experimental curves were used. We conclude that the GA is a highly efficient method to search for global minima in the optimization of the parameters that best fit the experimental photoelectron diffraction intensities to the theoretical ones.

  13. Expanded potential of seleno-carbohydrates as a molecular tool for X-ray structural determination of a carbohydrate-protein complex with single/multi-wavelength anomalous dispersion phasing.

    Science.gov (United States)

    Suzuki, Tatsuya; Makyio, Hisayoshi; Ando, Hiromune; Komura, Naoko; Menjo, Masanori; Yamada, Yusuke; Imamura, Akihiro; Ishida, Hideharu; Wakatsuki, Soichi; Kato, Ryuichi; Kiso, Makoto

    2014-04-01

    Seleno-lactoses have been successfully synthesized as candidates for mimicking carbohydrate ligands for human galectin-9 N-terminal carbohydrate recognition domain (NCRD). Selenium was introduced into the mono- or di-saccharides using p-methylselenobenzoic anhydride (Tol2Se) as a novel selenating reagent. The TolSe-substituted monosaccharides were converted into selenoglycosyl donors or acceptors, which were reacted with coupling partners to afford seleno-lactoses. The seleno-lactoses were converted to the target compounds. The structure of human galectin-9 NCRD co-crystallized with 6-MeSe-lactose was determined with single/multi-wavelength anomalous dispersion (SAD/MAD) phasing and was similar to that of the co-crystal with natural lactose. Copyright © 2014 Elsevier Ltd. All rights reserved.

  14. Determination of binding constants of cyclodextrin inclusion complexes with amino acids and dipeptides by potentiometric titration.

    Science.gov (United States)

    Kahle, Claudia; Holzgrabe, Ulrike

    2004-10-01

    Cyclodextrins are well known for their ability to separate enantiomers of drugs, natural products, and other chiral substances using HPLC, GC, or CE. The resolution of the enantiomers is due to the formation of diastereomeric complexes between the cyclodextrin and the pairs of enantiomers. The aim of this study was to determine the binding constants of the complexes between alpha- and beta-cyclodextrin and the enantiomers of a series of aliphatic and aromatic amino acids, and dipeptides, using a potentiometric titration method. The results of this method are compared to other methods, and correlated to findings in cyclodextrin-modified capillary electrophoresis and possible complex structures. Potentiometric titration was found to be an appropriate tool to determine the binding constants of cyclodextrin inclusion complexes.

  15. How structure determines correlations in neuronal networks.

    Directory of Open Access Journals (Sweden)

    Volker Pernice

    2011-05-01

    Full Text Available Networks are becoming a ubiquitous metaphor for the understanding of complex biological systems, spanning the range between molecular signalling pathways, neural networks in the brain, and interacting species in a food web. In many models, we face an intricate interplay between the topology of the network and the dynamics of the system, which is generally very hard to disentangle. A dynamical feature that has been subject of intense research in various fields are correlations between the noisy activity of nodes in a network. We consider a class of systems, where discrete signals are sent along the links of the network. Such systems are of particular relevance in neuroscience, because they provide models for networks of neurons that use action potentials for communication. We study correlations in dynamic networks with arbitrary topology, assuming linear pulse coupling. With our novel approach, we are able to understand in detail how specific structural motifs affect pairwise correlations. Based on a power series decomposition of the covariance matrix, we describe the conditions under which very indirect interactions will have a pronounced effect on correlations and population dynamics. In random networks, we find that indirect interactions may lead to a broad distribution of activation levels with low average but highly variable correlations. This phenomenon is even more pronounced in networks with distance dependent connectivity. In contrast, networks with highly connected hubs or patchy connections often exhibit strong average correlations. Our results are particularly relevant in view of new experimental techniques that enable the parallel recording of spiking activity from a large number of neurons, an appropriate interpretation of which is hampered by the currently limited understanding of structure-dynamics relations in complex networks.

  16. Thermodynamical properties and thermoelastic coupling of complex macroscopic structure

    International Nuclear Information System (INIS)

    Fabbri, M.; Sacripanti, A.

    1996-11-01

    Gross qualitative/quantitative analysis about thermodynamical properties and thermoelastic coupling (or elastocaloric effect) of complex macroscopic structure (running shoes) is performed by infrared camera. The experimental results showed the achievability of a n industrial research project

  17. Significance tests for functional data with complex dependence structure

    KAUST Repository

    Staicu, Ana-Maria; Lahiri, Soumen N.; Carroll, Raymond J.

    2015-01-01

    We propose an L (2)-norm based global testing procedure for the null hypothesis that multiple group mean functions are equal, for functional data with complex dependence structure. Specifically, we consider the setting of functional data with a

  18. On determination of enthalpies of complex formation reactions by means of temperature coefficient of complexing degree

    International Nuclear Information System (INIS)

    Povar, I.G.

    1995-01-01

    Equations describing the relation between temperature coefficient of ∂lnα/∂T complexing degree and the sum of changes in the enthalpy of complex formation of the composition M m L n δH mn multiplied by the weight coefficients k mm , are presented. A method to determine changes in the enthalpy of certain ΔH mm reactions from ∂lnα/∂T derivatives has been suggested. The best approximating equation from lnα/(T) dependence has been found. Errors of thus determined δH mm values are estimated and the results of calculation experiment for the system In 3+ -F - are provided. 10 refs., 2 figs., 3 tabs

  19. Information visualization for the Structural Complexity Management Approach

    OpenAIRE

    Maurer, Maik;Braun, Thomas;Lindemann, Udo

    2017-01-01

    The handling of complexity poses an important challenge and a success factor for product design. A considerable percentage of complexity results from dependencies between system elements – as adaptations to single system elements can cause far-reaching consequences. The Structural Complexity Management (SCM) approach provides a five-step procedure that supports users in the identification, acquisition, analysis and optimization of system dependencies. The approach covers the handling of multi...

  20. Distinguishing signatures of determinism and stochasticity in spiking complex systems

    Science.gov (United States)

    Aragoneses, Andrés; Rubido, Nicolás; Tiana-Alsina, Jordi; Torrent, M. C.; Masoller, Cristina

    2013-01-01

    We describe a method to infer signatures of determinism and stochasticity in the sequence of apparently random intensity dropouts emitted by a semiconductor laser with optical feedback. The method uses ordinal time-series analysis to classify experimental data of inter-dropout-intervals (IDIs) in two categories that display statistically significant different features. Despite the apparent randomness of the dropout events, one IDI category is consistent with waiting times in a resting state until noise triggers a dropout, and the other is consistent with dropouts occurring during the return to the resting state, which have a clear deterministic component. The method we describe can be a powerful tool for inferring signatures of determinism in the dynamics of complex systems in noisy environments, at an event-level description of their dynamics.

  1. Structural design of SBWR reactor building complex using microcomputers

    International Nuclear Information System (INIS)

    Mandagi, K.; Rajagopal, R.S.; Sawhney, P.S.; Gou, P.F.

    1993-01-01

    The design concept of Simplified Boiling Water Reactor (SBWR) plant is based on simplicity and passive features to enhance safety and reliability, improve performance, and increase economic viability. The SBWR utilizes passive systems such as Gravity Driven Core-Cooling System (GDCS) and Passive Containment Cooling System (PCCS). To suit these design features the Reactor Building (RB) complex of the SBWR is configured as an integrated structure consisting of a cylindrical Reinforced Concrete Containment Vessel (RCCV) surrounded by square reinforced concrete safety envelope and outer box structures, all sharing a common reinforced concrete basemat. This paper describes the structural analysis and design aspects of the RB complex. A 3D STARDYNE finite element model has been developed for the structural analysis of the complex using a PC Compaq 486/33L microcomputer. The structural analysis is performed for service and factored load conditions for the applicable loading combinations. The dynamic responses of containment structures due to pool hydrodynamic loads have been calculated by an axisymmetric shell model using COSMOS/M program. The RCCV is designed in accordance with ASME Section 3, Division 2 Code. The rest of the RB which is classified as Seismic Category 1 structure is designed in accordance with the ACI 349 Code. This paper shows that microcomputers can be efficiently used for the analysis and design of large and complex structures such as RCCV and Reactor Building complex. The use of microcomputers can result in significant savings in the computational cost compared with that of mainframe computers

  2. NMR study of structure of lanthanide complexes in solution

    International Nuclear Information System (INIS)

    Choppin, G.R.

    1976-01-01

    The diagnostic value PMR studies of diamagnetic lanthanide complexes to define the nature of the species in the lanthanide-pyruvate system is discussed. The use of NMR spectra of both diamagnetic and paramagnetic lanthanide complexes to obtain detailed structural information is reviewed

  3. Orientation determination of interfacial beta-sheet structures in situ.

    Science.gov (United States)

    Nguyen, Khoi Tan; King, John Thomas; Chen, Zhan

    2010-07-01

    Structural information such as orientations of interfacial proteins and peptides is important for understanding properties and functions of such biological molecules, which play crucial roles in biological applications and processes such as antimicrobial selectivity, membrane protein activity, biocompatibility, and biosensing performance. The alpha-helical and beta-sheet structures are the most widely encountered secondary structures in peptides and proteins. In this paper, for the first time, a method to quantify the orientation of the interfacial beta-sheet structure using a combined attenuated total reflectance Fourier transformation infrared spectroscopic (ATR-FTIR) and sum frequency generation (SFG) vibrational spectroscopic study was developed. As an illustration of the methodology, the orientation of tachyplesin I, a 17 amino acid peptide with an antiparallel beta-sheet, adsorbed to polymer surfaces as well as associated with a lipid bilayer was determined using the regular and chiral SFG spectra, together with polarized ATR-FTIR amide I signals. Both the tilt angle (theta) and the twist angle (psi) of the beta-sheet at interfaces are determined. The developed method in this paper can be used to obtain in situ structural information of beta-sheet components in complex molecules. The combination of this method and the existing methodology that is currently used to investigate alpha-helical structures will greatly broaden the application of optical spectroscopy in physical chemistry, biochemistry, biophysics, and structural biology.

  4. Olfactory fingerprints for major histocompatibility complex-determined body odors.

    Science.gov (United States)

    Schaefer, M L; Young, D A; Restrepo, D

    2001-04-01

    Recognition of individual body odors is analogous to human face recognition in that it provides information about identity. Individual body odors determined by differences at the major histocompatibility complex (MHC or H-2) have been shown to influence mate choice, pregnancy block, and maternal behavior in mice. Unfortunately, the mechanism and extent of the main olfactory bulb (MOB) and accessory olfactory bulb (AOB) involvement in the discrimination of animals according to H-2-type has remained ambiguous. Here we study the neuronal activation patterns evoked in the MOB in different individuals on exposure to these complex, biologically meaningful sensory stimuli. We demonstrate that body odors from H-2 disparate mice evoke overlapping but distinct maps of neuronal activation in the MOB. The spatial patterns of odor-evoked activity are sufficient to be used like fingerprints to predict H-2 identity using a novel computer algorithm. These results provide functional evidence for discrimination of H-2-determined body odors in the MOB, but do not preclude a role for the AOB. These data further our understanding of the neural strategies used to decode socially relevant odors.

  5. Determining the complex modulus of alginate irreversible hydrocolloid dental material.

    Science.gov (United States)

    King, Shalinie; See, Howard; Thomas, Graham; Swain, Michael

    2008-11-01

    The aim of the study is to investigate the visco-elastic response of an alginate irreversible hydrocolloid dental impression material during setting. A novel squeeze film Micro-Fourier Rheometer (MFR, GBC Scientific Equipment, Australia) was used to determine the complex modulus of an alginate irreversible hydrocolloid dental impression material (Algident, ISO 1563 Class A Type 1, Dentalfarm Australia Pty. Ltd.) during setting after mixing. Data was collected every 30s for 10 min in one study and every 10 min for a total of 60 min in another study. A high level of repeatability was observed. The results indicate that the MFR is capable of recording the complex shear modulus of alginate irreversible hydrocolloid for 60 min from the start of mixing and to simultaneously report the changing visco-elastic parameters at all frequencies between 1 Hz and 100 Hz. The storage modulus shows a dramatic increase to 370% of its starting value after 6 min and then reduces to 55% after 60 min. The loss modulus increases to a maximum of 175% of its starting value after 10 min and then reduces to 94% after 60 min. The MFR enables the changes in the complex modulus through the complete setting process to be followed. It is anticipated this approach may provide a better method to compare the visco-elastic properties of impression materials and assist with identification of optimum types for different clinical requirements. The high stiffness of the instrument and the use of band-limited pseudo-random noise as the input signal are the main advantages of this technique over conventional rheometers for determining the changes in alginate visco-elasticity.

  6. Discrete symmetries and the complex structure of Calabi-Yau manifolds

    International Nuclear Information System (INIS)

    Ross, G.G.

    1988-01-01

    We show how the discrete symmetries, which may be present after Calabi-Yau compactification for specific choices of the complex structure, extend to the h 2,1 moduli - the scalar fields whose vacuum expectation values determine the complex structure. This allows us to determine much about the coupling of the moduli and hence the energetically favoured complex structure. The discrete symmetry transformation properties of the moduli are worked out in detail for a three-generation Calabi-Yau model and it is shown how minimization of the effective potential involving these fields selects the complex structure which leaves unbroken a set of discrete symmetries. The phenomenological implications of the symmetries are briefly discussed. (orig.)

  7. Compact complex surfaces with geometric structures related to split quaternions

    International Nuclear Information System (INIS)

    Davidov, Johann; Grantcharov, Gueo; Mushkarov, Oleg; Yotov, Miroslav

    2012-01-01

    We study the problem of existence of geometric structures on compact complex surfaces that are related to split quaternions. These structures, called para-hypercomplex, para-hyperhermitian and para-hyperkähler, are analogs of the hypercomplex, hyperhermitian and hyperkähler structures in the definite case. We show that a compact 4-manifold carries a para-hyperkähler structure iff it has a metric of split signature together with two parallel, null, orthogonal, pointwise linearly independent vector fields. Every compact complex surface admitting a para-hyperhermitian structure has vanishing first Chern class and we show that, unlike the definite case, many of these surfaces carry infinite-dimensional families of such structures. We provide also compact examples of complex surfaces with para-hyperhermitian structures which are not locally conformally para-hyperkähler. Finally, we discuss the problem of non-existence of para-hyperhermitian structures on Inoue surfaces of type S 0 and provide a list of compact complex surfaces which could carry para-hypercomplex structures.

  8. The evolution of cerebellum structure correlates with nest complexity.

    Science.gov (United States)

    Hall, Zachary J; Street, Sally E; Healy, Susan D

    2013-01-01

    Across the brains of different bird species, the cerebellum varies greatly in the amount of surface folding (foliation). The degree of cerebellar foliation is thought to correlate positively with the processing capacity of the cerebellum, supporting complex motor abilities, particularly manipulative skills. Here, we tested this hypothesis by investigating the relationship between cerebellar foliation and species-typical nest structure in birds. Increasing complexity of nest structure is a measure of a bird's ability to manipulate nesting material into the required shape. Consistent with our hypothesis, avian cerebellar foliation increases as the complexity of the nest built increases, setting the scene for the exploration of nest building at the neural level.

  9. Photonic crystals, light manipulation, and imaging in complex nematic structures

    Science.gov (United States)

    Ravnik, Miha; Å timulak, Mitja; Mur, Urban; Čančula, Miha; Čopar, Simon; Žumer, Slobodan

    2016-03-01

    Three selected approaches for manipulation of light by complex nematic colloidal and non-colloidal structures are presented using different own custom developed theoretical and modelling approaches. Photonic crystals bands of distorted cholesteric liquid crystal helix and of nematic colloidal opals are presented, also revealing distinct photonic modes and density of states. Light propagation along half-integer nematic disclinations is shown with changes in the light polarization of various winding numbers. As third, simulated light transmission polarization micrographs of nematic torons are shown, offering a new insight into the complex structure characterization. Finally, this work is a contribution towards using complex soft matter in optics and photonics for advanced light manipulation.

  10. Macromolecular structure determination in the post-genome era

    International Nuclear Information System (INIS)

    Kuhn, P.; Soltis, S.M.

    2001-01-01

    Recent advances in genetics, molecular biology and crystallographic instrumentation and methodology have led to a revolution in the field of Structural Molecular Biology (SMB). These combined advances have paved the way to a more complete and detailed understanding of the biological macromolecules that make up an organism, both in terms of their individual functions and also the interactions between them. In this paper we describe a large-scale, genomic approach to the three-dimensional structure determination of macromolecules and their complexes, using high-throughput methodology to streamline all aspects of the process. This task requires the development of automated high-intensity synchrotron beam lines for X-ray diffraction data collection from single crystal samples. Furthermore, these beam lines must be operated within a sophisticated software and hardware environment, which is capable of delivering a completely automated structure determination pipeline. The SMB resource at SSRL is developing a system for the structure determination steps of this process, starting with the initial characterization of the frozen sample, followed by data collection, data reduction, phase determination, and model building. This paper focuses on the data collection elements of this high-throughput system

  11. Structure of Coordination Complexes: The Synergy between NMR ...

    African Journals Online (AJOL)

    NICO

    determined by density functional theory (DFT) methods and the application of the Boltzmann equation, are in ... single crystals suitable for crystallography can be obtained, ...... NMR analysis of bonding in transition metal olefin complexes.

  12. Structuring and assessing large and complex decision problems using MCDA

    DEFF Research Database (Denmark)

    Barfod, Michael Bruhn

    This paper presents an approach for the structuring and assessing of large and complex decision problems using multi-criteria decision analysis (MCDA). The MCDA problem is structured in a decision tree and assessed using the REMBRANDT technique featuring a procedure for limiting the number of pair...

  13. Molecular and electronic structure of chromium(V) nitrido complexes with azide and isothiocyanate ligands

    DEFF Research Database (Denmark)

    Bendix, Jesper; Birk, Torben; Weyhermüller, Thomas

    2005-01-01

    . This absorption provides the spectrochemical series for the equatorial ligands, which is found to be numerically almost identical to that determined for chromium(III). DFT calculations reproduce the observed structures and corroborate the ligand field picture of the electronic structure of these complexes....

  14. Structure of Salmonella typhimurium OMP Synthase in a Complete Substrate Complex

    DEFF Research Database (Denmark)

    Grubmeyer, Charles; Hansen, Michael Riis; Fedorov, Alexander A.

    2012-01-01

    Dimeric Salmonella typhimurium orotate phosphoribosyltransferase (OMP synthase, EC 2.4.2.10), a key enzyme in de novo pyrimidine nucleotide synthesis, has been cocrystallized in a complete substrate E·MgPRPP·orotate complex and the structure determined to 2.2 Å resolution. This structure resem...

  15. Synthesis and X-ray structure of the dysprosium(III) complex derived ...

    African Journals Online (AJOL)

    Synthesis and X-ray structure of the dysprosium(III) complex derived from the ligand 5-chloro-1 ... Bulletin of the Chemical Society of Ethiopia ... synthesized and its crystal structure determined by single X-ray diffraction at room temperature.

  16. Three-dimensional structure of a pre-catalytic human spliceosomal complex B.

    Science.gov (United States)

    Boehringer, Daniel; Makarov, Evgeny M; Sander, Bjoern; Makarova, Olga V; Kastner, Berthold; Lührmann, Reinhard; Stark, Holger

    2004-05-01

    Major structural changes occur in the spliceosome during its transition from the fully assembled complex B to the catalytically activated spliceosome. To understand the rearrangement, it is necessary to know the detailed three-dimensional structures of these complexes. Here, we have immunoaffinity-purified human spliceosomes (designated B Delta U1) at a stage after U4/U6.U5 tri-snRNP integration but before activation, and have determined the three-dimensional structure of B Delta U1 by single-particle electron cryomicroscopy at a resolution of approximately 40 A. The overall size of the complex is about 370 x 270 x 170 A. The three-dimensional structure features a roughly triangular body linked to a head domain in variable orientations. The body is very similar in size and shape to the isolated U4/U6.U5 tri-snRNP. This provides initial insight into the structural organization of complex B.

  17. Solution structure of the luzopeptin-DNA complex

    International Nuclear Information System (INIS)

    Zhang, Xiaolu; Patel, D.J.

    1991-01-01

    The luzopeptin-d(C-A-T-G) complex (1 drug/duplex) has been generated in aqueous solution and its structure characterized by a combined application of two-dimensional NMR experiments and molecular dynamics calculations. Once equivalent of luzopeptin binds to the self-complementary tetranucleotide duplex with the 2-fold symmetry of the antitumor agent and the DNA oligomer retained on complex formation. The authors have assigned the exchangeable and nonexchangeable proton resonances of luzopeptin and the d(C-A-T-G) duplex in the complex and identified the intermolecular proton-proton NOEs that define the alignment of the antitumor agent at its binding site in duplex DNA. The analysis was greatly aided by a large number of intermolecular NOEs involving exchangeable protons on both the luzopeptin and the DNA in the complex. The formation of cis peptide bonds for luzopeptin in the complex results in an increased separation of the long sides of the rectangular cyclic depsipeptide backbone and reorients in the glycine amide proton so that it can form an intermolecular hydrogen bond with the 2-carbonyl of T3 in the complex. This observation explains, in part, the requirement for Watson-Crick A·T pairs to be sandwiched between the quinolines at the bisintercalation site in the luzopeptin-DNA complex. The NMR studies on the luzopeptin-d(C-A-T-G) complex unequivocally establish that antitumor agents can undergo conformational transitions on complex formation with DNA, and it is the conformation of the drug in the complex that should serve as the starting point for drug design studies. The above structural details on the solution structure of the luzopeptin-DNA complex also explain the sequence selectivity of luzopeptin for bisintercalation at d(C-A)·d(T-G) steps in the d(C-A-T-G) duplex in solution

  18. A new entropy based method for computing software structural complexity

    CERN Document Server

    Roca, J L

    2002-01-01

    In this paper a new methodology for the evaluation of software structural complexity is described. It is based on the entropy evaluation of the random uniform response function associated with the so called software characteristic function SCF. The behavior of the SCF with the different software structures and their relationship with the number of inherent errors is investigated. It is also investigated how the entropy concept can be used to evaluate the complexity of a software structure considering the SCF as a canonical representation of the graph associated with the control flow diagram. The functions, parameters and algorithms that allow to carry out this evaluation are also introduced. After this analytic phase follows the experimental phase, verifying the consistency of the proposed metric and their boundary conditions. The conclusion is that the degree of software structural complexity can be measured as the entropy of the random uniform response function of the SCF. That entropy is in direct relation...

  19. Complex-Dynamic Cosmology and Emergent World Structure

    OpenAIRE

    Kirilyuk, Andrei P.

    2004-01-01

    Universe structure emerges in the unreduced, complex-dynamic interaction process with the simplest initial configuration (two attracting homogeneous fields, quant-ph/9902015). The unreduced interaction analysis gives intrinsically creative cosmology, describing the real, explicitly emerging world structure with dynamic randomness on each scale. Without imposing any postulates or entities, we obtain physically real space, time, elementary particles with their detailed structure and intrinsic p...

  20. Structure of a stacked anthraquinone–DNA complex

    Science.gov (United States)

    De Luchi, Daniela; Usón, Isabel; Wright, Glenford; Gouyette, Catherine; Subirana, Juan A.

    2010-01-01

    The crystal structure of the telomeric sequence d(UBrAGG) interacting with an anthraquinone derivative has been solved by MAD. In all previously studied complexes of intercalating drugs, the drug is usually sandwiched between two DNA base pairs. Instead, the present structure looks like a crystal of stacked anthraquinone molecules in which isolated base pairs are intercalated. Unusual base pairs are present in the structure, such as G·G and A·UBr reverse Watson–Crick base pairs. PMID:20823516

  1. Structure determination by X-ray crystallography

    CERN Document Server

    Ladd, M F C

    1977-01-01

    Crystallography may be described as the science of the structure of materi­ als, using this word in its widest sense, and its ramifications are apparent over a broad front of current scientific endeavor. It is not surprising, therefore, to find that most universities offer some aspects of crystallography in their undergraduate courses in the physical sciences. It is the principal aim of this book to present an introduction to structure determination by X-ray crystal­ lography that is appropriate mainly to both final-year undergraduate studies in crystallography, chemistry, and chemical physics, and introductory post­ graduate work in this area of crystallography. We believe that the book will be of interest in other disciplines, such as physics, metallurgy, biochemistry, and geology, where crystallography has an important part to play. In the space of one book, it is not possible either to cover all aspects of crystallography or to treat all the subject matter completely rigorously. In particular, certain ...

  2. Complexation thermodynamics and structural studies of trivalent actinide and lanthanide complexes with DTPA, MS-325 and HMDTPA

    Energy Technology Data Exchange (ETDEWEB)

    Thakur, P.; Choppin, G.R. [Florida State Univ., Tallahassee, FL (United States). Dept. of Chemistry and Biochemistry; Conca, J.L. [RJ Lee Group, Inc., Pasco, WA (United States). Center for Lab. Sciences; Dodge, C.J. [Brookhaven National Laboratory, Upton, NY (United States); Francis, A.J. [Brookhaven National Laboratory, Upton, NY (United States); Pohang Univ. of Science and Technology (Korea, Republic of). Div. of Advanced Nuclear Engineering

    2013-05-01

    The protonation constants of DTPA (diethylenetriaminepentaacetic acid) and two derivatives of DTPA, 1-R(4,4-diphenyl cyclohexyl-phosphonyl-methyl diethylenentriaminepentaacetic acid) (MS-325) and (R)-hydroxymethyl-diethylenentriaminepentaacetic acid (HMDTPA) were determined by potentiometric titration in 0.1 M NaClO{sub 4}. The formation of 1: 1 complexes of Am{sup 3+}, Cm{sup 3+} and Ln{sup 3+} cations with these three ligands were investigated by potentiometric titration with competition by ethylenediaminetetraacetic acid (EDTA) and the solvent extraction method in aqueous solutions of I=0.10 M NaClO{sub 4}. The thermodynamic data of complexation were determined by the temperature dependence of the stability constants and by calorimetry. The complexation is exothermic and becomes weaker with increase in temperature. The complexation strength of these ligands follows the order: DTPA {approx} HMDTPA > MS-325. Eu{sup 3+}/Cm{sup 3+} luminescence, EXAFS (Extended X-ray Absorption Fine Structure) and DFT (Density Functional Theory) calculations suggest that all three ligands are octadentate in the complex. In the complex, M(L){sup 2-} (L = DTPA, MS-325 and HMDTPA). The M{sup 3+} binds via five carboxylates oxygen atoms, three nitrogen atoms, and the complex contains one water of hydration. (orig.)

  3. Structural characterization of the Actinides (III) and (IV) - DOTA complexes

    International Nuclear Information System (INIS)

    Audras, Matthieu

    2014-01-01

    The polyamino-carboxylate anions have been identified as compounds of interest in the operations of actinide separation, in actinide migration in the environment and in human radio-toxicology. The structural characterization of complexes formed between actinides and polyamino-carboxylates ligands is essential for a better understanding of actinide-ligands interactions. Among the polyamino-carboxylate anions, the DOTA ligand (1,4,7,10-tetraaza-cyclododecane tetraacetic acid) is described as a very strong complexing agent of the lanthanides(III), but has been little studied with actinides. The objective of this thesis is to describe the complexes formed between the actinides (III) and (IV) and the DOTA ligand, and compare them with the lanthanide complexes. For this, an approach has been introduced to characterize the complexes by complementary analytical techniques (spectrophotometry, electro-spray ionization mass spectrometry, NMR, EXAFS, electrochemistry), but also by calculations of theoretical chemistry to help the interpretation of the experimental data. The formation of a 1:1 complex is observed with the actinides(III) (plutonium and americium) as for lanthanides(III): rapid formation of intermediate species which evolves slowly towards the formation of a limit complex. Within this complex, the cation is located inside the cavity formed by the ligand. Four nitrogen atoms and four oxygen atoms from the carboxylate functions are involved in the coordination sphere of the cation. However, differences were observed in the bond lengths formed between the cation and the nitrogen atoms (the bonds are somewhat shorter in the case of actinide complexes) as well as the complexation kinetics, which is slightly faster for the actinides(III) than for lanthanide(III) ions of equivalent radius. The same behavior was observed in solution upon complexation of actinides(IV) (uranium, plutonium and neptunium): slow formation of a 1:1 complex (actinide(IV):ligand) in wherein the

  4. Information structure and reference tracking in complex sentences

    CERN Document Server

    Gijn, Rik van; Matic, Dejan

    2014-01-01

    This paper discusses argument marking and reference tracking in Mekens complex clauses and their correlation to information structure. The distribution of pronominal arguments in Mekens simple clauses follows an absolutive pattern with main verbs. Complex clauses maintain the morphological absolutive argument marking, but show a nominative pattern with respect to argument reference tracking, since transitive and intransitive subjects function as syntactic pivots. The language extends the use of argument-marking verb morphology to control the reference of discourse participants across clauses.

  5. Atomic Resolution Imaging of Nanoscale Structural Ordering in a Complex Metal Oxide Catalyst

    KAUST Repository

    Zhu, Yihan

    2012-08-28

    The determination of the atomic structure of a functional material is crucial to understanding its "structure-to-property" relationship (e.g., the active sites in a catalyst), which is however challenging if the structure possesses complex inhomogeneities. Here, we report an atomic structure study of an important MoVTeO complex metal oxide catalyst that is potentially useful for the industrially relevant propane-based BP/SOHIO process. We combined aberration-corrected scanning transmission electron microscopy with synchrotron powder X-ray crystallography to explore the structure at both nanoscopic and macroscopic scales. At the nanoscopic scale, this material exhibits structural and compositional order within nanosized "domains", while the domains show disordered distribution at the macroscopic scale. We proposed that the intradomain compositional ordering and the interdomain electric dipolar interaction synergistically induce the displacement of Te atoms in the Mo-V-O channels, which determines the geometry of the multifunctional metal oxo-active sites.

  6. Uranium complexes with macrosyclic polyethers. Synthesis and structural chemical analysis

    International Nuclear Information System (INIS)

    Elbasyouny, A.

    1983-01-01

    This dissertation reports about studies on the chemical coordination behaviour of uranium of oxidation stages IV and VI with regard to twelve different macrocyclic ligands. For the preparation of the complexes, for every system a different method has been developed. The elementary analysis of the various complexes including the uranium had been done by X-ray fluorescence analysis, and the structural characterization proceeded via vibrational, uv-vis and emission spectroscopy as well as 1 H-NMR and 13 C-spin-lattice relaxation time studies. Conformational analysis of the polyethers used allowed the structural changes in the complexes to be observed. The structural analysis of the hydrous uranium VI crown ether complexes yielded information of characteristic features of these types of complexes. The first coordination sphere of the uranyl ion with covalently bonded anion remains unchanged. As to the water content, there is a certain range. Depending upon the solvent used, the complexes have two or four H 2 O molecules per formula unit. (orig./EF) [de

  7. Computational RNA secondary structure design: empirical complexity and improved methods

    Directory of Open Access Journals (Sweden)

    Condon Anne

    2007-01-01

    Full Text Available Abstract Background We investigate the empirical complexity of the RNA secondary structure design problem, that is, the scaling of the typical difficulty of the design task for various classes of RNA structures as the size of the target structure is increased. The purpose of this work is to understand better the factors that make RNA structures hard to design for existing, high-performance algorithms. Such understanding provides the basis for improving the performance of one of the best algorithms for this problem, RNA-SSD, and for characterising its limitations. Results To gain insights into the practical complexity of the problem, we present a scaling analysis on random and biologically motivated structures using an improved version of the RNA-SSD algorithm, and also the RNAinverse algorithm from the Vienna package. Since primary structure constraints are relevant for designing RNA structures, we also investigate the correlation between the number and the location of the primary structure constraints when designing structures and the performance of the RNA-SSD algorithm. The scaling analysis on random and biologically motivated structures supports the hypothesis that the running time of both algorithms scales polynomially with the size of the structure. We also found that the algorithms are in general faster when constraints are placed only on paired bases in the structure. Furthermore, we prove that, according to the standard thermodynamic model, for some structures that the RNA-SSD algorithm was unable to design, there exists no sequence whose minimum free energy structure is the target structure. Conclusion Our analysis helps to better understand the strengths and limitations of both the RNA-SSD and RNAinverse algorithms, and suggests ways in which the performance of these algorithms can be further improved.

  8. Factors influencing efficient structure of fuel and energy complex

    Science.gov (United States)

    Sidorova, N. G.; Novikova, S. A.

    2017-10-01

    The development of the Russian fuel-energy complex is a priority for the national economic policy, and the Far East is a link between Russia and the Asia-Pacific region. Large-scale engineering of numerous resources of the Far East will force industrial development, increase living standard and strengthen Russia’s position in the global energy market. So, revealing the factors which influence rational structure of the fuel-energy complex is very urgent nowadays. With the use of depth analysis of development tendencies of the complex and its problems the authors show ways of its efficiency improvement.

  9. Steric structure and thermodynamic aspects of Dy3+ complexes with aminobenzoic acids in aqueous solutions

    International Nuclear Information System (INIS)

    Kondrashina, Yu.G.; Mustafina, A.R.; Vul'fson, S.G.

    1994-01-01

    Stability and structure of dysprosium(3) aminobenzoate complexes with molar ratios Dy:L 1:1 and 1:2 (HL-aminobenzoic acid) in aqueous solutions are determined on the basis of pH-metric and paramagnetic birefringence data. The increase of conjugation effect in the series of benzoic, meta- ortho-, and para-aminobenzoic acid results in the increase of stability of 1:1 and 1:2 complexes. Features of the structure and coordination of ligands in dysprosium complexes with meta-, ortho-, and para-aminobenzoic acid are considered. 11 refs.; 4 figs.; 2 tabs

  10. Structural insight into the UNC-45–myosin complex

    DEFF Research Database (Denmark)

    Fratev, Filip; Jonsdottir, Svava Osk; Pajeva, Ilza

    2013-01-01

    The UNC-45 chaperone protein interacts with and affects the folding, stability, and the ATPase activity of myosins. It plays a critical role in the cardiomyopathy development and in the breast cancer tumor growth. Here we propose the first structural model of the UNC-45–myosin complex using various...... is mainly stabilized by electrostatic interactions. Remarkably, the contact surface area is similar to that of the myosinactin complex. A significant interspecies difference in the myosin binding epitope is observed. Our results reveal the structural basis of MYH7 exons 15–16 hypertrophic cardiomyopathy...... mutations and provide directions for drug targeting. © 2013 Wiley Periodicals, Inc....

  11. Synthesis, characterization, crystal structure determination, catalytic activity and thermal study of a new oxidovanadium(IV) Schiff base complex: production of V.sub.2./sub.O.sub.5./sub. nano-particles

    Czech Academy of Sciences Publication Activity Database

    Grivani, G.; Khalaji, A.D.; Fejfarová, Karla; Dušek, Michal; Tahmasebi, V.; Delkosh, S.

    2014-01-01

    Roč. 11, č. 4 (2014), s. 953-962 ISSN 1735-207X Grant - others:AV ČR(CZ) Praemium Academiae Institutional support: RVO:68378271 Keywords : uranium complex * isothiosemicarbazone * crystallography * spectra * thermal stability Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.087, year: 2014

  12. The complex band structure for armchair graphene nanoribbons

    International Nuclear Information System (INIS)

    Zhang Liu-Jun; Xia Tong-Sheng

    2010-01-01

    Using a tight binding transfer matrix method, we calculate the complex band structure of armchair graphene nanoribbons. The real part of the complex band structure calculated by the transfer matrix method fits well with the bulk band structure calculated by a Hermitian matrix. The complex band structure gives extra information on carrier's decay behaviour. The imaginary loop connects the conduction and valence band, and can profoundly affect the characteristics of nanoscale electronic device made with graphene nanoribbons. In this work, the complex band structure calculation includes not only the first nearest neighbour interaction, but also the effects of edge bond relaxation and the third nearest neighbour interaction. The band gap is classified into three classes. Due to the edge bond relaxation and the third nearest neighbour interaction term, it opens a band gap for N = 3M − 1. The band gap is almost unchanged for N = 3M + 1, but decreased for N = 3M. The maximum imaginary wave vector length provides additional information about the electrical characteristics of graphene nanoribbons, and is also classified into three classes

  13. Characterization of measurement errors using structure-from-motion and photogrammetry to measure marine habitat structural complexity.

    Science.gov (United States)

    Bryson, Mitch; Ferrari, Renata; Figueira, Will; Pizarro, Oscar; Madin, Josh; Williams, Stefan; Byrne, Maria

    2017-08-01

    Habitat structural complexity is one of the most important factors in determining the makeup of biological communities. Recent advances in structure-from-motion and photogrammetry have resulted in a proliferation of 3D digital representations of habitats from which structural complexity can be measured. Little attention has been paid to quantifying the measurement errors associated with these techniques, including the variability of results under different surveying and environmental conditions. Such errors have the potential to confound studies that compare habitat complexity over space and time. This study evaluated the accuracy, precision, and bias in measurements of marine habitat structural complexity derived from structure-from-motion and photogrammetric measurements using repeated surveys of artificial reefs (with known structure) as well as natural coral reefs. We quantified measurement errors as a function of survey image coverage, actual surface rugosity, and the morphological community composition of the habitat-forming organisms (reef corals). Our results indicated that measurements could be biased by up to 7.5% of the total observed ranges of structural complexity based on the environmental conditions present during any particular survey. Positive relationships were found between measurement errors and actual complexity, and the strength of these relationships was increased when coral morphology and abundance were also used as predictors. The numerous advantages of structure-from-motion and photogrammetry techniques for quantifying and investigating marine habitats will mean that they are likely to replace traditional measurement techniques (e.g., chain-and-tape). To this end, our results have important implications for data collection and the interpretation of measurements when examining changes in habitat complexity using structure-from-motion and photogrammetry.

  14. On dependence of stability of lanthanum complexes with aminopolycarboxylic acids on the complex structure

    International Nuclear Information System (INIS)

    Poluehktov, N.S.; Meshkova, S.B.; Danilkovich, M.M.; Topilova, Z.M.

    1985-01-01

    Regularities in changes of stability constants of lanthanum complexes with aminopolycarboxylic acids (APA) versus their structure are studied, The stability of lathanum-APA complexes depends mainly on the number of carboxyl groups in a ligand molecule. At that, the highest stability constant is characteristic of a complex with a ligand, containing 3 nitrogen atoms and 5 carboxyl groups, in the presenoe of which the lanthanum ion coordination sphere gets satupated. The oxyethy group introduction into a ligand molecule also improves the lanthanum complex stability but to a lesser degree than during the introduction of a carboxyl group. The number of nitrogen atoms in a ligand polecule affects insignificantly the complex stability constant value, and the elongation of a chain of CH 2 groups, separating nitrogen atoms, reduces the constant to a -0.6 power

  15. Structural determinants and mechanism of HIV-1 genome packaging.

    Science.gov (United States)

    Lu, Kun; Heng, Xiao; Summers, Michael F

    2011-07-22

    Like all retroviruses, the human immunodeficiency virus selectively packages two copies of its unspliced RNA genome, both of which are utilized for strand-transfer-mediated recombination during reverse transcription-a process that enables rapid evolution under environmental and chemotherapeutic pressures. The viral RNA appears to be selected for packaging as a dimer, and there is evidence that dimerization and packaging are mechanistically coupled. Both processes are mediated by interactions between the nucleocapsid domains of a small number of assembling viral Gag polyproteins and RNA elements within the 5'-untranslated region of the genome. A number of secondary structures have been predicted for regions of the genome that are responsible for packaging, and high-resolution structures have been determined for a few small RNA fragments and protein-RNA complexes. However, major questions regarding the RNA structures (and potentially the structural changes) that are responsible for dimeric genome selection remain unanswered. Here, we review efforts that have been made to identify the molecular determinants and mechanism of human immunodeficiency virus type 1 genome packaging. Copyright © 2011 Elsevier Ltd. All rights reserved.

  16. Synthesis and crystal structure determination of copper(II)-complex: In vitro DNA and HSA binding, pBR322 plasmid cleavage, cell imaging and cytotoxic studies.

    Science.gov (United States)

    Tabassum, Sartaj; Zaki, Mehvash; Ahmad, Musheer; Afzal, Mohd; Srivastav, Saurabh; Srikrishna, Saripella; Arjmand, Farukh

    2014-08-18

    New Cu(II) complex 1 of indole-3-propionic acid and 1,10-phenanthroline was synthesized and characterized by analytical, spectroscopic and single crystal X-ray diffraction. In vitro DNA binding studies of 1 was performed by employing UV-vis and fluorescence spectroscopic techniques. The binding affinity towards human serum albumin (HSA) was also investigated to understand the carrier role in body system, as the time dependent HPLC experiment of 1 revealed that bonded drug with protein releases slowly in presence of DNA. Complex 1 exhibited good anti-tumor activity (GI50 values <10 μg/ml), and to elucidate the mechanism of tumor inhibition, topoisomerase I enzymatic activity was carried out and further validated by cell imaging studies which clearly showed its nuclear localization. Copyright © 2014 Elsevier Masson SAS. All rights reserved.

  17. Knowledge structures and the acquisition of a complex skill.

    Science.gov (United States)

    Day, E A; Arthur, W; Gettman, D

    2001-10-01

    The purpose of this study was to examine the viability of knowledge structures as an operationalization of learning in the context of a task that required a high degree of skill. Over the course of 3 days, 86 men participated in 9 training sessions and learned a complex video game. At the end of acquisition, participants' knowledge structures were assessed. After a 4-day nonpractice interval, trainees completed tests of skill retention and skill transfer. Findings indicated that the similarity of trainees' knowledge structures to an expert structure was correlated with skill acquisition and was predictive of skill retention and skill transfer. However, the magnitude of these effects was dependent on the method used to derive the expert referent structure. Moreover, knowledge structures mediated the relationship between general cognitive ability and skill-based performance.

  18. Hybrid logic on linear structures: expressivity and complexity

    NARCIS (Netherlands)

    Franceschet, M.; de Rijke, M.; Schlingoff, B.-H.

    2003-01-01

    We investigate expressivity and complexity of hybrid logics on linear structures. Hybrid logics are an enrichment of modal logics with certain first-order features which are algorithmically well behaved. Therefore, they are well suited for the specification of certain properties of computational

  19. Complex Colloidal Structures by Self-assembly in Electric Fields

    NARCIS (Netherlands)

    Vutukuri, H.R.

    2012-01-01

    The central theme of this thesis is exploiting the directed self-assembly of both isotropic and anisotropic colloidal particles to achieve the fabrication of one-, two-, and three-dimensional complex colloidal structures using external electric fields and/or a simple in situ thermal annealing

  20. Structure and function of the spermathecal complex in the ...

    Indian Academy of Sciences (India)

    Unknown

    sandfly are compared with those of other insect species. ... Psychodidae): I. Ultrastructure and histology; J. Biosci. ... of P. papatasi, which was maintained at 26°C and 75% .... bular, 1 µm wide structure runs in a zig-zag course from ... Figure 3. (A) SEM of the isolated spermathecal complex. The spermathecae (SP) are.

  1. Organizational Structure in the Delivery of Complex Services.

    Science.gov (United States)

    Checkland, Beth Young

    1984-01-01

    Essential features of the absolute bureaucracy and the organic structure are outlined and related to intrinsic requirements for the provision of complex services such as teaching and counselling. The two organizational patterns are examined in terms of influence relationships, plasticity, and administrators' assumptions. (TE)

  2. Structure and composition of synaptonemal complexes, isolated from rat spermatocytes

    NARCIS (Netherlands)

    Heyting, C.; Dietrich, A. J.; Redeker, E. J.; Vink, A. C.

    1985-01-01

    Synaptonemal complexes (SCs) (structures involved in chromosome pairing during meiosis) were isolated and purified from rat spermatocytes for the purpose of biochemical and morphological analysis. Spermatocytes were lysed in a medium, containing Triton X-100, EDTA and DTT; the resulting swollen

  3. Classification of smooth structures on a homotopy complex ...

    Indian Academy of Sciences (India)

    Abstract. We classify, up to diffeomorphism, all closed smooth manifolds homeo- morphic to the complex projective n-space CPn, where n = 3 and 4. Let M2n be a closed smooth 2n-manifold homotopy equivalent to CPn. We show that, up to diffeo- morphism, M6 has a unique differentiable structure and M8 has at most two ...

  4. Classification of smooth structures on a homotopy complex ...

    Indian Academy of Sciences (India)

    We classify, up to diffeomorphism, all closed smooth manifolds homeomorphic to the complex projective n -space C P n , where n = 3 and 4. Let M 2 n be a closed smooth 2 n -manifold homotopy equivalent to C P n . We show that, up to diffeomorphism, M 6 has a unique differentiable structure and M 8 has at most two ...

  5. Modeling Complex Nesting Structures in International Business Research

    DEFF Research Database (Denmark)

    Nielsen, Bo Bernhard; Nielsen, Sabina

    2013-01-01

    hierarchical random coefficient models (RCM) are often used for the analysis of multilevel phenomena, IB issues often result in more complex nested structures. This paper illustrates how cross-nested multilevel modeling allowing for predictor variables and cross-level interactions at multiple (crossed) levels...

  6. Spectral investigation of a complex space charge structure in plasma

    International Nuclear Information System (INIS)

    Gurlui, S.; Dimitriu, D. G.; Ionita, C.; Schrittwieser, R. W.

    2009-01-01

    Complex space charge structures bordered by electrical double layers were spectrally investigated in argon plasma in the domain 400-1000 nm, identifying the lines corresponding to the transitions from different excited states of argon. The electron excitation temperature in the argon atoms was estimated from the spectral lines intensity ratio. (authors)

  7. Structure, Agency, Complexity Theory and Interdisciplinary Research in Education Studies

    Science.gov (United States)

    Smith, John A.

    2013-01-01

    This article argues that Education Studies needs to develop its existing interdisciplinarity understanding of structures and agencies by giving greater attention to the modern process theories of self-organisation in the physical, biological, psychological and social sciences, sometimes given the umbrella term "complexity theory". The…

  8. Nanofluidic structures with complex three-dimensional surfaces

    International Nuclear Information System (INIS)

    Stavis, Samuel M; Gaitan, Michael; Strychalski, Elizabeth A

    2009-01-01

    Nanofluidic devices have typically explored a design space of patterns limited by a single nanoscale structure depth. A method is presented here for fabricating nanofluidic structures with complex three-dimensional (3D) surfaces, utilizing a single layer of grayscale photolithography and standard integrated circuit manufacturing tools. This method is applied to construct nanofluidic devices with numerous (30) structure depths controlled from ∼10 to ∼620 nm with an average standard deviation of 1 cm. A prototype 3D nanofluidic device is demonstrated that implements size exclusion of rigid nanoparticles and variable nanoscale confinement and deformation of biomolecules.

  9. Spectroscopic and structural study of the newly synthesized heteroligand complex of copper with creatinine and urea.

    Science.gov (United States)

    Gangopadhyay, Debraj; Singh, Sachin Kumar; Sharma, Poornima; Mishra, Hirdyesh; Unnikrishnan, V K; Singh, Bachcha; Singh, Ranjan K

    2016-02-05

    Study of copper complex of creatinine and urea is very important in life science and medicine. In this paper, spectroscopic and structural study of a newly synthesized heteroligand complex of copper with creatinine and urea has been discussed. Structural studies have been carried out using DFT calculations and spectroscopic analyses were carried out by FT-IR, Raman, UV-vis absorption and fluorescence techniques. The copper complex of creatinine and the heteroligand complex were found to have much increased water solubility as compared to pure creatinine. The analysis of FT-IR and Raman spectra helps to understand the coordination properties of the two ligands and to determine the probable structure of the heteroligand complex. The LIBS spectra of the heteroligand complex reveal that the complex is free from other metal impurities. UV-visible absorption spectra and the fluorescence emission spectra of the aqueous solution of Cu-Crn-urea heteroligand complex at different solute concentrations have been analyzed and the complex is found to be rigid and stable in its monomeric form at very low concentrations. Copyright © 2015 Elsevier B.V. All rights reserved.

  10. A new entropy based method for computing software structural complexity

    International Nuclear Information System (INIS)

    Roca, Jose L.

    2002-01-01

    In this paper a new methodology for the evaluation of software structural complexity is described. It is based on the entropy evaluation of the random uniform response function associated with the so called software characteristic function SCF. The behavior of the SCF with the different software structures and their relationship with the number of inherent errors is investigated. It is also investigated how the entropy concept can be used to evaluate the complexity of a software structure considering the SCF as a canonical representation of the graph associated with the control flow diagram. The functions, parameters and algorithms that allow to carry out this evaluation are also introduced. After this analytic phase follows the experimental phase, verifying the consistency of the proposed metric and their boundary conditions. The conclusion is that the degree of software structural complexity can be measured as the entropy of the random uniform response function of the SCF. That entropy is in direct relationship with the number of inherent software errors and it implies a basic hazard failure rate for it, so that a minimum structure assures a certain stability and maturity of the program. This metric can be used, either to evaluate the product or the process of software development, as development tool or for monitoring the stability and the quality of the final product. (author)

  11. Significance tests for functional data with complex dependence structure.

    Science.gov (United States)

    Staicu, Ana-Maria; Lahiri, Soumen N; Carroll, Raymond J

    2015-01-01

    We propose an L 2 -norm based global testing procedure for the null hypothesis that multiple group mean functions are equal, for functional data with complex dependence structure. Specifically, we consider the setting of functional data with a multilevel structure of the form groups-clusters or subjects-units, where the unit-level profiles are spatially correlated within the cluster, and the cluster-level data are independent. Orthogonal series expansions are used to approximate the group mean functions and the test statistic is estimated using the basis coefficients. The asymptotic null distribution of the test statistic is developed, under mild regularity conditions. To our knowledge this is the first work that studies hypothesis testing, when data have such complex multilevel functional and spatial structure. Two small-sample alternatives, including a novel block bootstrap for functional data, are proposed, and their performance is examined in simulation studies. The paper concludes with an illustration of a motivating experiment.

  12. Significance tests for functional data with complex dependence structure

    KAUST Repository

    Staicu, Ana-Maria

    2015-01-01

    We propose an L (2)-norm based global testing procedure for the null hypothesis that multiple group mean functions are equal, for functional data with complex dependence structure. Specifically, we consider the setting of functional data with a multilevel structure of the form groups-clusters or subjects-units, where the unit-level profiles are spatially correlated within the cluster, and the cluster-level data are independent. Orthogonal series expansions are used to approximate the group mean functions and the test statistic is estimated using the basis coefficients. The asymptotic null distribution of the test statistic is developed, under mild regularity conditions. To our knowledge this is the first work that studies hypothesis testing, when data have such complex multilevel functional and spatial structure. Two small-sample alternatives, including a novel block bootstrap for functional data, are proposed, and their performance is examined in simulation studies. The paper concludes with an illustration of a motivating experiment.

  13. Isotope-edited proton NMR study on the structure of a pepsin/inhibitor complex

    International Nuclear Information System (INIS)

    Fesik, S.W.; Luly, J.R.; Erickson, J.W.; Abad-Zapatero, C.

    1988-01-01

    A general approach is illustrated for providing detailed structural information on large enzyme/inhibitor complexes using NMR spectroscopy. The method involves the use of isotopically labeled ligands to simplify two-dimensional NOE spectra of large molecular complexes by isotope-editing techniques. With this approach, the backbone and side-chain conformations (at the P 2 and P 3 sites) of a tightly bound inhibitor of porcine pepsin have bene determined. In addition, structural information on the active site of pepsin has been obtained. Due to the sequence homology between porcine pepsin and human renin, this structural information may prove useful for modeling renin/inhibitor complexes with the ultimate goal of designing more effective renin inhibitors. Moreover, this general approach can be applied to study other biological systems of interest such as other enzyme/inhibitor complexes, ligands bound to soluble receptors, and enzyme/substrate interactions

  14. On the structure of thorium and americium adenosine triphosphate complexes

    International Nuclear Information System (INIS)

    Mostapha, Sarah; Berton, Laurence; Boubals, Nathalie; Zorz, Nicole; Charbonnel, Marie-Christine; Fontaine-Vive, Fabien; Den Auwer, Christophe; Solari, Pier Lorenzo

    2014-01-01

    The actinides are chemical poisons and radiological hazards. One challenge to better appraise their toxicity and develop countermeasures in case of exposure of living organisms is to better assess pathways of contamination. Because of the high chemical affinity of those actinide elements for phosphate groups and the ubiquity of such chemical functions in biochemistry, nucleotides and in particular adenosine triphosphate nucleotide (ATP) may be considered critical target building blocks for actinides. Combinations of spectroscopic techniques (Fourier transformed Infra Red [FTIR], Electro-spray Ionization Mass Spectrometry [ESI-MS], and Extended X-ray Absorption Fine Structure [EXAFS]) with quantum chemical calculations have been implemented in order to assess the actinides coordination arrangement with ATP. We describe and compare herein the interaction of ATP with thorium and americium; thorium(IV) as a representative of actinide(IV) like plutonium(IV) and americium(III) as a representative of all heavier actinides. In the case of thorium, an insoluble complex is readily formed. In the case of americium, a behavior identical to that described previously for lutetium has been observed with insoluble and soluble complexes. The comparative study of ATP complexation with Th(IV) and Am(III) shows their ability to form insoluble complexes for which a structural model has been proposed by analogy with previously described Lu(III) complexes. (authors)

  15. On the structure of thorium and americium adenosine triphosphate complexes.

    Science.gov (United States)

    Mostapha, Sarah; Fontaine-Vive, Fabien; Berthon, Laurence; Boubals, Nathalie; Zorz, Nicole; Solari, Pier Lorenzo; Charbonnel, Marie Christine; Den Auwer, Christophe

    2014-11-01

    The actinides are chemical poisons and radiological hazards. One challenge to better appraise their toxicity and develop countermeasures in case of exposure of living organisms is to better assess pathways of contamination. Because of the high chemical affinity of those actinide elements for phosphate groups and the ubiquity of such chemical functions in biochemistry, nucleotides and in particular adenosine triphosphate nucleotide (ATP) may be considered critical target building blocks for actinides. Combinations of spectroscopic techniques (Fourier transformed Infra Red [FTIR], Electrospray Ionization Mass Spectrometry [ESI-MS], and Extended X-ray Absorption Fine Structure [EXAFS]) with quantum chemical calculations have been implemented in order to assess the actinides coordination arrangement with ATP. We describe and compare herein the interaction of ATP with thorium and americium; thorium(IV) as a representative of actinide(IV) like plutonium(IV) and americium(III) as a representative of all heavier actinides. In the case of thorium, an insoluble complex is readily formed. In the case of americium, a behavior identical to that described previously for lutetium has been observed with insoluble and soluble complexes. The comparative study of ATP complexation with Th(IV) and Am(III) shows their ability to form insoluble complexes for which a structural model has been proposed by analogy with previously described Lu(III) complexes.

  16. Bim Automation: Advanced Modeling Generative Process for Complex Structures

    Science.gov (United States)

    Banfi, F.; Fai, S.; Brumana, R.

    2017-08-01

    The new paradigm of the complexity of modern and historic structures, which are characterised by complex forms, morphological and typological variables, is one of the greatest challenges for building information modelling (BIM). Generation of complex parametric models needs new scientific knowledge concerning new digital technologies. These elements are helpful to store a vast quantity of information during the life cycle of buildings (LCB). The latest developments of parametric applications do not provide advanced tools, resulting in time-consuming work for the generation of models. This paper presents a method capable of processing and creating complex parametric Building Information Models (BIM) with Non-Uniform to NURBS) with multiple levels of details (Mixed and ReverseLoD) based on accurate 3D photogrammetric and laser scanning surveys. Complex 3D elements are converted into parametric BIM software and finite element applications (BIM to FEA) using specific exchange formats and new modelling tools. The proposed approach has been applied to different case studies: the BIM of modern structure for the courtyard of West Block on Parliament Hill in Ottawa (Ontario) and the BIM of Masegra Castel in Sondrio (Italy), encouraging the dissemination and interaction of scientific results without losing information during the generative process.

  17. Spinors in euclidean field theory, complex structures and discrete symmetries

    International Nuclear Information System (INIS)

    Wetterich, C.

    2011-01-01

    We discuss fermions for arbitrary dimensions and signature of the metric, with special emphasis on euclidean space. Generalized Majorana spinors are defined for d=2,3,4,8,9mod8, independently of the signature. These objects permit a consistent analytic continuation of Majorana spinors in Minkowski space to euclidean signature. Compatibility of charge conjugation with complex conjugation requires for euclidean signature a new complex structure which involves a reflection in euclidean time. The possible complex structures for Minkowski and euclidean signature can be understood in terms of a modulo two periodicity in the signature. The concepts of a real action and hermitean observables depend on the choice of the complex structure. For a real action the expectation values of all hermitean multi-fermion observables are real. This holds for arbitrary signature, including euclidean space. In particular, a chemical potential is compatible with a real action for the euclidean theory. We also discuss the discrete symmetries of parity, time reversal and charge conjugation for arbitrary dimension and signature.

  18. Three-dimensional structure of the γ-secretase complex

    International Nuclear Information System (INIS)

    Ogura, Toshihiko; Mio, Kazuhiro; Hayashi, Ikuo; Miyashita, Hiroyuki; Fukuda, Rie; Kopan, Raphael; Kodama, Tatsuhiko; Hamakubo, Takao; Iwastubo, Takeshi; Tomita, Taisuke; Sato, Chikara

    2006-01-01

    γ-Secretase belongs to an atypical class of aspartic proteases that hydrolyzes peptide bonds within the transmembrane domain of substrates, including amyloid-β precursor protein and Notch. γ-Secretase is comprised of presenilin, nicastrin, APH-1, and PEN-2 which form a large multimeric membrane protein complex, the three-dimensional structure of which is unknown. To gain insight into the structure of this complex enzyme, we purified functional γ-secretase complex reconstituted in Sf9 cells and analyzed it using negative stain electron microscopy and 3D reconstruction techniques. Analysis of 2341 negatively stained particle images resulted in the three-dimensional representation of γ-secretase at a resolution of 48 A. The structure occupies a volume of 560 x 320 x 240 A and resembles a flat heart comprised of two oppositely faced, dimpled domains. A low density space containing multiple pores resides between the domains. Some of the dimples in the putative transmembrane region may house the catalytic site. The large dimensions are consistent with the observation that γ-secretase activity resides within a high molecular weight complex

  19. Survey of large protein complexes D. vulgaris reveals great structural diversity

    Energy Technology Data Exchange (ETDEWEB)

    Han, B.-G.; Dong, M.; Liu, H.; Camp, L.; Geller, J.; Singer, M.; Hazen, T. C.; Choi, M.; Witkowska, H. E.; Ball, D. A.; Typke, D.; Downing, K. H.; Shatsky, M.; Brenner, S. E.; Chandonia, J.-M.; Biggin, M. D.; Glaeser, R. M.

    2009-08-15

    An unbiased survey has been made of the stable, most abundant multi-protein complexes in Desulfovibrio vulgaris Hildenborough (DvH) that are larger than Mr {approx} 400 k. The quaternary structures for 8 of the 16 complexes purified during this work were determined by single-particle reconstruction of negatively stained specimens, a success rate {approx}10 times greater than that of previous 'proteomic' screens. In addition, the subunit compositions and stoichiometries of the remaining complexes were determined by biochemical methods. Our data show that the structures of only two of these large complexes, out of the 13 in this set that have recognizable functions, can be modeled with confidence based on the structures of known homologs. These results indicate that there is significantly greater variability in the way that homologous prokaryotic macromolecular complexes are assembled than has generally been appreciated. As a consequence, we suggest that relying solely on previously determined quaternary structures for homologous proteins may not be sufficient to properly understand their role in another cell of interest.

  20. Novel complex MAD phasing and RNase H structural insights using selenium oligonucleotides

    Energy Technology Data Exchange (ETDEWEB)

    Abdur, Rob; Gerlits, Oksana O.; Gan, Jianhua; Jiang, Jiansheng; Salon, Jozef; Kovalevsky, Andrey Y.; Chumanevich, Alexander A.; Weber, Irene T.; Huang, Zhen, E-mail: huang@gsu.edu [Georgia State University, Atlanta, GA 30303 (United States)

    2014-02-01

    Selenium-derivatized oligonucleotides may facilitate phase determination and high-resolution structure determination for protein–nucleic acid crystallography. The Se atom-specific mutagenesis (SAM) strategy may also enhance the study of nuclease catalysis. The crystal structures of protein–nucleic acid complexes are commonly determined using selenium-derivatized proteins via MAD or SAD phasing. Here, the first protein–nucleic acid complex structure determined using selenium-derivatized nucleic acids is reported. The RNase H–RNA/DNA complex is used as an example to demonstrate the proof of principle. The high-resolution crystal structure indicates that this selenium replacement results in a local subtle unwinding of the RNA/DNA substrate duplex, thereby shifting the RNA scissile phosphate closer to the transition state of the enzyme-catalyzed reaction. It was also observed that the scissile phosphate forms a hydrogen bond to the water nucleophile and helps to position the water molecule in the structure. Consistently, it was discovered that the substitution of a single O atom by a Se atom in a guide DNA sequence can largely accelerate RNase H catalysis. These structural and catalytic studies shed new light on the guide-dependent RNA cleavage.

  1. Fritjof Capra’s holism and the structures of philosophical conceptualisation: The logosemantics of complexity

    Directory of Open Access Journals (Sweden)

    P.J. Visagie

    1998-03-01

    Full Text Available This article explores a field of study that I call logosemantics: the theory of conceptual structures that determine philosophical expressions of ultimate insight. The kind of structures that logosemantics postulates are described with reference to the holistic philosophy of Capra. In particular the conceptualisation of holistic complexity in relation to reductionistic simplicity is thematised. In the course of this analysis the logosemantic place of complexity in the conceptual structure of philosophically foundational expressions is identified, with reference not only to Capra, but also to various philosophical "languages" in the history of Western thought, from Greek metaphysics to systems philosophy and post-structuralism. Attention is also given to some Eastern philosophies. After a purely descriptive analysis of logosemantic form, the possibility of logosemantic criticism is considered. The relation of simplicity and complexity is reviewed again, and an alternative interpretation to the one seemingly favoured by Capra is suggested.

  2. Imaging and structural studies of DNA–protein complexes and membrane ion channels

    KAUST Repository

    Marini, Monica; Limongi, Tania; Falqui, Andrea; Genovese, Alessandro; Allione, Marco; Moretti, Manola; Lopatin, Sergei; Tirinato, Luca; Das, Gobind; Torre, Bruno; Giugni, Andrea; Cesca, F.; Benfenati, F.; Di Fabrizio, Enzo M.

    2017-01-01

    In bio-imaging by electron microscopy, damage of the sample and limited contrast are the two main hurdles for reaching high image quality. We extend a new preparation method based on nanofabrication and super-hydrophobicity to the imaging and structural studies of nucleic acids, nucleic acid-protein complexes (DNA/Rad51 repair protein complex) and neuronal ion channels (gap-junction, K+ and GABA(A) channels) as paradigms of biological significance and increasing complexity. The preparation method is based on the liquid phase and is compatible with physiological conditions. Only in the very last stage, samples are dried for TEM analysis. Conventional TEM and high-resolution TEM (HRTEM) were used to achieve a resolution of 3.3 and 1.5 angstrom, respectively. The EM dataset quality allows the determination of relevant structural and metrological information on the DNA structure, DNA-protein interactions and ion channels, allowing the identification of specific macromolecules and their structure.

  3. Imaging and structural studies of DNA–protein complexes and membrane ion channels

    KAUST Repository

    Marini, Monica

    2017-01-17

    In bio-imaging by electron microscopy, damage of the sample and limited contrast are the two main hurdles for reaching high image quality. We extend a new preparation method based on nanofabrication and super-hydrophobicity to the imaging and structural studies of nucleic acids, nucleic acid-protein complexes (DNA/Rad51 repair protein complex) and neuronal ion channels (gap-junction, K+ and GABA(A) channels) as paradigms of biological significance and increasing complexity. The preparation method is based on the liquid phase and is compatible with physiological conditions. Only in the very last stage, samples are dried for TEM analysis. Conventional TEM and high-resolution TEM (HRTEM) were used to achieve a resolution of 3.3 and 1.5 angstrom, respectively. The EM dataset quality allows the determination of relevant structural and metrological information on the DNA structure, DNA-protein interactions and ion channels, allowing the identification of specific macromolecules and their structure.

  4. The Similar Structures and Control Problems of Complex Systems

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    In this paper, the naturally evolving complex systems, such as biotic and social ones, are considered. Focusing on their structures, a feature is noteworthy, i.e., the similarity in structures. The relations between the functions and behaviors of these systems and their similar structures will be studied. Owing to the management of social systems and the course of evolution of biotic systems may be regarded as control processes, the researches will be within the scope of control problems. Moreover, since it is difficult to model for biotic and social systems, it will start with the control problems of complex systems, possessing similar structures, in engineering.The obtained results show that for either linear or nonlinear systems and for a lot of control problemssimilar structures lead to a series of simplifications. In general, the original system may be decomposed into reduced amount of subsystems with lower dimensions and simpler structures. By virtue of such subsystems, the control problems of original system can be solved more simply.At last, it turns round to observe the biotic and social systems and some analyses are given.

  5. 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.

  6. Reaction-diffusion controlled growth of complex structures

    Science.gov (United States)

    Noorduin, Willem; Mahadevan, L.; Aizenberg, Joanna

    2013-03-01

    Understanding how the emergence of complex forms and shapes in biominerals came about is both of fundamental and practical interest. Although biomineralization processes and organization strategies to give higher order architectures have been studied extensively, synthetic approaches to mimic these self-assembled structures are highly complex and have been difficult to emulate, let alone replicate. The emergence of solution patterns has been found in reaction-diffusion systems such as Turing patterns and the BZ reaction. Intrigued by this spontaneous formation of complexity we explored if similar processes can lead to patterns in the solid state. We here identify a reaction-diffusion system in which the shape of the solidified products is a direct readout of the environmental conditions. Based on insights in the underlying mechanism, we developed a toolbox of engineering strategies to deterministically sculpt patterns and shapes, and combine different morphologies to create a landscape of hierarchical multi scale-complex tectonic architectures with unprecedented levels of complexity. These findings may hold profound implications for understanding, mimicking and ultimately expanding upon nature's morphogenesis strategies, allowing the synthesis of advanced highly complex microscale materials and devices. WLN acknowledges the Netherlands Organization for Scientific Research for financial support

  7. Preparation and structural studies on organotin(IV) complexes with flavonoids

    International Nuclear Information System (INIS)

    Nagy, L.; Christy, A.A.; Sletten, E.; Andersen, Q.M.; Edelmann, F.T.

    1998-01-01

    Fourteen complexes of di-n-butyltin(IV) 2+ cations with flavonoid glycosides (rutin, hesperidin, 2',4',3-trihydroxy-5',4-dimetoxychalkone 4-rutinoside) and flavonoid aglycones (quercetin, morin, hesperitin and sorte flavones) were prepared. The composition of the complexes was determined by standard analytical methods. The results showed that complexes containing diorganotin(IV) 2+ moiety and the ligand in 1:1, 2:1 or 3:1 ratio are formed. The FTIR spectra were consistent with the presence of Sn-O (phenol or carbohydrate) vibration in the compounds. The structure of the complexes was measured by Moessbauer spectroscopy. Comparison of the experimental quadrupole splitting with those calculated on the basis of partial quadrupole splitting concept revealed that the complexes are of four types: with the central tin atoms surrounded by donor atoms in a purely trigonal-bipyramidal, octahedral+trigonal-bipyramidal, trigonal-bipyramidal+tetrahedral and octahedral+tetrahedral arrangement. This procedure also distinguished between the different structural isomers of both trigonal-bipyramidal and octahedral complexes. Conclusions could therefore be drawn on the factors determining which of the isomers are formed in the systems. The Moessbauer parameters obtained for organotin(IV)-flavonoid complexes were compared with those measured for organotin(IV)-carbohydrate complexes. (author)

  8. Structure of HIV-1 protease determined by neutron crystallography

    International Nuclear Information System (INIS)

    Adachi, Motoyasu; Kuroki, Ryota

    2009-01-01

    HIV-1 protease is an aspartic protease, and plays an essential role in replication of HIV. To develop HIV-1 protease inhibitors through structure-based drug design, it is necessary to understand the catalytic mechanism and inhibitor recognition of HIV-1 protease. We have determined the crystal structure of HIV-1 protease in complex with KNI-272 to 1.9 A resolution by neutron crystallography in combination with 1.4 A resolution X-ray diffraction data. The results show that the carbonyl group of hydroxymethylcarbonyl (HMC) in KNI-272 forms a hydrogen bonding interaction with protonated Asp 25 and the hydrogen atom from the hydroxyl group of HMC forms a hydrogen bonding interaction with the deprotonated Asp125. This is the first neutron report for HIV-1/inhibitor complex and shows directly the locations of key hydrogen atoms in catalysis and in the binding of a transition-state analog. The results confirm key aspect of the presumed catalytic mechanism of HIV-1 protease and will aid in the further development of protease inhibitors. (author)

  9. Overcoming barriers to membrane protein structure determination.

    Science.gov (United States)

    Bill, Roslyn M; Henderson, Peter J F; Iwata, So; Kunji, Edmund R S; Michel, Hartmut; Neutze, Richard; Newstead, Simon; Poolman, Bert; Tate, Christopher G; Vogel, Horst

    2011-04-01

    After decades of slow progress, the pace of research on membrane protein structures is beginning to quicken thanks to various improvements in technology, including protein engineering and microfocus X-ray diffraction. Here we review these developments and, where possible, highlight generic new approaches to solving membrane protein structures based on recent technological advances. Rational approaches to overcoming the bottlenecks in the field are urgently required as membrane proteins, which typically comprise ~30% of the proteomes of organisms, are dramatically under-represented in the structural database of the Protein Data Bank.

  10. An Improved Conceptually-Based Method for Analysis of Communication Network Structure of Large Complex Organizations.

    Science.gov (United States)

    Richards, William D., Jr.

    Previous methods for determining the communication structure of organizations work well for small or simple organizations, but are either inadequate or unwieldy for use with large complex organizations. An improved method uses a number of different measures and a series of successive approximations to order the communication matrix such that…

  11. A structural model of the E. coli PhoB Dimer in the transcription initiation complex

    Directory of Open Access Journals (Sweden)

    Tung Chang-Shung

    2012-03-01

    Full Text Available Abstract Background There exist > 78,000 proteins and/or nucleic acids structures that were determined experimentally. Only a small portion of these structures corresponds to those of protein complexes. While homology modeling is able to exploit knowledge-based potentials of side-chain rotomers and backbone motifs to infer structures for new proteins, no such general method exists to extend our understanding of protein interaction motifs to novel protein complexes. Results We use a Motif Binding Geometries (MBG approach, to infer the structure of a protein complex from the database of complexes of homologous proteins taken from other contexts (such as the helix-turn-helix motif binding double stranded DNA, and demonstrate its utility on one of the more important regulatory complexes in biology, that of the RNA polymerase initiating transcription under conditions of phosphate starvation. The modeled PhoB/RNAP/σ-factor/DNA complex is stereo-chemically reasonable, has sufficient interfacial Solvent Excluded Surface Areas (SESAs to provide adequate binding strength, is physically meaningful for transcription regulation, and is consistent with a variety of known experimental constraints. Conclusions Based on a straightforward and easy to comprehend concept, "proteins and protein domains that fold similarly could interact similarly", a structural model of the PhoB dimer in the transcription initiation complex has been developed. This approach could be extended to enable structural modeling and prediction of other bio-molecular complexes. Just as models of individual proteins provide insight into molecular recognition, catalytic mechanism, and substrate specificity, models of protein complexes will provide understanding into the combinatorial rules of cellular regulation and signaling.

  12. Mathematical Models to Determine Stable Behavior of Complex Systems

    Science.gov (United States)

    Sumin, V. I.; Dushkin, A. V.; Smolentseva, T. E.

    2018-05-01

    The paper analyzes a possibility to predict functioning of a complex dynamic system with a significant amount of circulating information and a large number of random factors impacting its functioning. Functioning of the complex dynamic system is described as a chaotic state, self-organized criticality and bifurcation. This problem may be resolved by modeling such systems as dynamic ones, without applying stochastic models and taking into account strange attractors.

  13. determination of verticality of reservoir engineering structure

    African Journals Online (AJOL)

    user

    applications is 3D survey and management of oil and gas facilities and other engineering structures. This recent .... also affect ground water contamination. 2. VERTICALITY ...... The soil, water and concrete in a Reservoir at the foundation bed ...

  14. DETERMINANTS OF FINANCIAL STRUCTURE OF GREEK COMPANIES

    Directory of Open Access Journals (Sweden)

    Gargalis PANAGIOTIS

    2016-06-01

    Full Text Available Capital structure is essential for the survival, growth and performance of a firm. There has been a growing interest worldwide in identifying the factors associated with debt leverage. This article aims to investigate the factors affecting the capital structure of companies listed on the Athens Stock Exchange (ASE. The data set used is composed of indicators reflecting the financial position and performance of 40 firms listed on the ASE in 2014. Using a regression model we estimate in what extent the financial structure of companies is affected by performance indicators and other specific factors like the field of activity or the size of the firms. The results obtained show an important influence of share of tangible assets in total assets of the company on the financial leverage, as main variable selected in order to reflect the capital structure of Greek companies.

  15. Taking advantage of local structure descriptors to analyze interresidue contacts in protein structures and protein complexes.

    Science.gov (United States)

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

    2008-11-15

    Interresidue protein contacts in proteins structures and at protein-protein interface are classically described by the amino acid types of interacting residues and the local structural context of the contact, if any, is described using secondary structures. In this study, we present an alternate analysis of interresidue contact using local structures defined by the structural alphabet introduced by Camproux et al. This structural alphabet allows to describe a 3D structure as a sequence of prototype fragments called structural letters, of 27 different types. Each residue can then be assigned to a particular local structure, even in loop regions. The analysis of interresidue contacts within protein structures defined using Voronoï tessellations reveals that pairwise contact specificity is greater in terms of structural letters than amino acids. Using a simple heuristic based on specificity score comparison, we find that 74% of the long-range contacts within protein structures are better described using structural letters than amino acid types. The investigation is extended to a set of protein-protein complexes, showing that the similar global rules apply as for intraprotein contacts, with 64% of the interprotein contacts best described by local structures. We then present an evaluation of pairing functions integrating structural letters to decoy scoring and show that some complexes could benefit from the use of structural letter-based pairing functions.

  16. Structural studies of Ca2+-ATPase ligand and regulatory complexes

    DEFF Research Database (Denmark)

    Drachmann, Nikolaj Düring

    2015-01-01

    , the surrounding membrane itself has a huge influence on SERCA structure and function. Changes in the membrane thickness can alter the activity of the ATPase significantly, and even cause changes in the stoichiometry of ion transport. Structural studies on SERCA in the presence of four different phosphatidyl...... choline lipids with different aliphatic chain length and saturation show three specific lipid binding sites. The four different lipids analysed bind to the same binding sites with varying degrees of disorder. The study contributes to understanding the complex interplay between the surrounding membrane...... to explore the possibilities for an efficient screening of ligand-bound SERCA structures, serial femtosecond crystallography experiments of microcrystals of SERCA1a in the Ca2+ bound state and in a vanadate stabilised E2 state was conducted. A structure obtained at 2.8 Å maximum resolution of the proof...

  17. Geophysical mapping of complex glaciogenic large-scale structures

    DEFF Research Database (Denmark)

    Høyer, Anne-Sophie

    2013-01-01

    This thesis presents the main results of a four year PhD study concerning the use of geophysical data in geological mapping. The study is related to the Geocenter project, “KOMPLEKS”, which focuses on the mapping of complex, large-scale geological structures. The study area is approximately 100 km2...... data types and co-interpret them in order to improve our geological understanding. However, in order to perform this successfully, methodological considerations are necessary. For instance, a structure indicated by a reflection in the seismic data is not always apparent in the resistivity data...... information) can be collected. The geophysical data are used together with geological analyses from boreholes and pits to interpret the geological history of the hill-island. The geophysical data reveal that the glaciotectonic structures truncate at the surface. The directions of the structures were mapped...

  18. Variable structure control of complex systems analysis and design

    CERN Document Server

    Yan, Xing-Gang; Edwards, Christopher

    2017-01-01

    This book systematizes recent research work on variable-structure control. It is self-contained, presenting necessary mathematical preliminaries so that the theoretical developments can be easily understood by a broad readership. The text begins with an introduction to the fundamental ideas of variable-structure control pertinent to their application in complex nonlinear systems. In the core of the book, the authors lay out an approach, suitable for a large class of systems, that deals with system uncertainties with nonlinear bounds. Its treatment of complex systems in which limited measurement information is available makes the results developed convenient to implement. Various case-study applications are described, from aerospace, through power systems to river pollution control with supporting simulations to aid the transition from mathematical theory to engineering practicalities. The book addresses systems with nonlinearities, time delays and interconnections and considers issues such as stabilization, o...

  19. Structural and functional networks in complex systems with delay.

    Science.gov (United States)

    Eguíluz, Víctor M; Pérez, Toni; Borge-Holthoefer, Javier; Arenas, Alex

    2011-05-01

    Functional networks of complex systems are obtained from the analysis of the temporal activity of their components, and are often used to infer their unknown underlying connectivity. We obtain the equations relating topology and function in a system of diffusively delay-coupled elements in complex networks. We solve exactly the resulting equations in motifs (directed structures of three nodes) and in directed networks. The mean-field solution for directed uncorrelated networks shows that the clusterization of the activity is dominated by the in-degree of the nodes, and that the locking frequency decreases with increasing average degree. We find that the exponent of a power law degree distribution of the structural topology γ is related to the exponent of the associated functional network as α=(2-γ)(-1) for γ<2. © 2011 American Physical Society

  20. Structural genomic variation in childhood epilepsies with complex phenotypes

    DEFF Research Database (Denmark)

    Helbig, Ingo; Swinkels, Marielle E M; Aten, Emmelien

    2014-01-01

    of CNVs in patients with unclassified epilepsies and complex phenotypes. A total of 222 patients from three European countries, including patients with structural lesions on magnetic resonance imaging (MRI), dysmorphic features, and multiple congenital anomalies, were clinically evaluated and screened.......9%). Segregation of all identified variants could be assessed in 42 patients, 11 of which were de novo. The frequency of all structural variants and de novo variants was not statistically different between patients with or without MRI abnormalities or MRI subcategories. Patients with dysmorphic features were more...

  1. The structure of complex networks theory and applications

    CERN Document Server

    Estrada, Ernesto

    2012-01-01

    This book deals with the analysis of the structure of complex networks by combining results from graph theory, physics, and pattern recognition. The book is divided into two parts. 11 chapters are dedicated to the development of theoretical tools for the structural analysis of networks, and 7 chapters are illustrating, in a critical way, applications of these tools to real-world scenarios. The first chapters provide detailed coverage of adjacency and metric and topologicalproperties of networks, followed by chapters devoted to the analysis of individual fragments and fragment-based global inva

  2. Optimal map of the modular structure of complex networks

    International Nuclear Information System (INIS)

    Arenas, A; Borge-Holthoefer, J; Gomez, S; Zamora-Lopez, G

    2010-01-01

    The modular structure is pervasive in many complex networks of interactions observed in natural, social and technological sciences. Its study sheds light on the relation between the structure and the function of complex systems. Generally speaking, modules are islands of highly connected nodes separated by a relatively small number of links. Every module can have the contributions of links from any node in the network. The challenge is to disentangle these contributions to understand how the modular structure is built. The main problem is that the analysis of a certain partition into modules involves, in principle, as much data as the number of modules times the number of nodes. To confront this challenge, here we first define the contribution matrix, the mathematical object containing all the information about the partition of interest, and then we use truncated singular value decomposition to extract the best representation of this matrix in a plane. The analysis of this projection allows us to scrutinize the skeleton of the modular structure, revealing the structure of individual modules and their interrelations.

  3. Electronic structure of gadolinium complexes in ZnO in the GW approximation

    Science.gov (United States)

    Rosa, A. L.; Frauenheim, Th.

    2018-04-01

    The role of intrinsic defects has been investigated to determine binding energies and the electronic structure of Gd complexes in ZnO. We use density-functional theory and the GW method to show that the presence of vacancies and interstitials affect the electronic structure of Gd doped ZnO. However, the strong localization of the Gd-f and d states suggest that carrier mediated ferromagnetism in this material may be difficult to achieve.

  4. A mononuclear zinc(II) complex with piroxicam: Crystal structure, DNA- and BSA-binding studies; in vitro cell cytotoxicity and molecular modeling of oxicam complexes

    Science.gov (United States)

    Jannesari, Zahra; Hadadzadeh, Hassan; Amirghofran, Zahra; Simpson, Jim; Khayamian, Taghi; Maleki, Batool

    2015-02-01

    A new mononuclear Zn(II) complex, trans-[Zn(Pir)2(DMSO)2], where Pir- is 4-hydroxy-2-methyl-N-2-pyridyl-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide (piroxicam), has been synthesized and characterized. The crystal structure of the complex was obtained by the single crystal X-ray diffraction technique. The interaction of the complex with DNA and BSA was investigated. The complex interacts with FS-DNA by two binding modes, viz., electrostatic and groove binding (major and minor). The microenvironment and the secondary structure of BSA are changed in the presence of the complex. The anticancer effects of the seven complexes of oxicam family were also determined on the human K562 cell lines and the results showed reasonable cytotoxicities. The interactions of the oxicam complexes with BSA and DNA were modeled by molecular docking and molecular dynamic simulation methods.

  5. DNA complexes with Ni nanoparticles: structural and functional properties

    Energy Technology Data Exchange (ETDEWEB)

    Tatarinova, Olga N.; Smirnov, Igor P. [Research Institute for Physico-Chemical Medicine of the Federal Medical-Biological Agency of the Russian Federation (Russian Federation); Safenkova, Irina V. [A.N. Bach Institute of Biochemistry (Russian Federation); Varizhuk, Anna M.; Pozmogova, Galina E., E-mail: pozmge@gmail.com [Research Institute for Physico-Chemical Medicine of the Federal Medical-Biological Agency of the Russian Federation (Russian Federation)

    2012-10-15

    Supramolecular complexes of biopolymers based on magnetic nanoparticles play an important role in creation of biosensors, implementation of theragnostic and gene therapeutic methods and biosafety evaluation. We investigated the impact of DNA interactions with nanoparticles of nickel (nNi) on the integrity and functionality of DNA. Data obtained by mass spectrometry, electrophoresis, TEM and AFM microscopy techniques, bacterial transformation, and real-time PCR provide evidence that ssDNA and plasmid DNA (pDNA) efficiently form complexes with nNi. AFM data suggest that the complexes are necklace-type structures, in which nanoparticles are randomly distributed along the DNA chains, rather than highly entangled clot-type structures. After desorption, observed DNA characteristics in bioanalytical and biological systems remain unchanged. Only supercoiled pDNA was nicked, but remained, as well as a plasmid-nNi complex, active in expression vector assays. These results are very important for creation of new methods of DNA immobilization and controlled manipulation.

  6. DNA complexes with Ni nanoparticles: structural and functional properties

    International Nuclear Information System (INIS)

    Tatarinova, Olga N.; Smirnov, Igor P.; Safenkova, Irina V.; Varizhuk, Anna M.; Pozmogova, Galina E.

    2012-01-01

    Supramolecular complexes of biopolymers based on magnetic nanoparticles play an important role in creation of biosensors, implementation of theragnostic and gene therapeutic methods and biosafety evaluation. We investigated the impact of DNA interactions with nanoparticles of nickel (nNi) on the integrity and functionality of DNA. Data obtained by mass spectrometry, electrophoresis, TEM and AFM microscopy techniques, bacterial transformation, and real-time PCR provide evidence that ssDNA and plasmid DNA (pDNA) efficiently form complexes with nNi. AFM data suggest that the complexes are necklace-type structures, in which nanoparticles are randomly distributed along the DNA chains, rather than highly entangled clot-type structures. After desorption, observed DNA characteristics in bioanalytical and biological systems remain unchanged. Only supercoiled pDNA was nicked, but remained, as well as a plasmid–nNi complex, active in expression vector assays. These results are very important for creation of new methods of DNA immobilization and controlled manipulation.

  7. An Algebraic Approach to Inference in Complex Networked Structures

    Science.gov (United States)

    2015-07-09

    44], [45],[46] where the shift is the elementary non-trivial filter that generates, under an appropriate notion of shift invariance, all linear ... elementary filter, and its output is a graph signal with the value at vertex n of the graph given approximately by a weighted linear combination of...AFRL-AFOSR-VA-TR-2015-0265 An Algebraic Approach to Inference in Complex Networked Structures Jose Moura CARNEGIE MELLON UNIVERSITY Final Report 07

  8. Complex modes and frequencies in damped structural vibrations

    DEFF Research Database (Denmark)

    Krenk, Steen

    2004-01-01

    It is demonstrated that the state space formulation of the equation of motion of damped structural elements like cables and beams leads to a symmetric eigenvalue problem if the stiffness and damping operators are self-adjoint, and that this is typically the case in the absence of gyroscopic forces....... The corresponding theory of complex modal analysis of continuous systems is developed and illustrated in relation to optimal damping and impulse response of cables and beams with discrete dampers....

  9. Science achievement determinants: factorial structure of family ...

    African Journals Online (AJOL)

    The family plays an important role in determining the academic achievement ... parents' assistance, expectation, and encouragement in their children's mathematics ... suggested that cultural upbringing is a strong factor contributing to the.

  10. Photometric determination of the composition and dissociation constants of niobium (5) citrate complexes

    International Nuclear Information System (INIS)

    Grigor'eva, V.V.; Golubeva, I.V.

    1979-01-01

    Niobium (5) citrate complexes in aqueous solution (pH 1-6) are investigated. To determine the complexes composition the metal-indicator method has been applied. Experimental data have been treated by the method of equilibrium shift using somewhat changed variant of the metal-indicator method. The complex ion charge in the solution has been determined by the ion-exchange method. Dissociation constants of citrate complexes have been determined photometrically

  11. Structure determination by X-ray crystallography

    CERN Document Server

    Ladd, M F C

    1995-01-01

    X-ray crystallography provides us with the most accurate picture we can get of atomic and molecular structures in crystals. It provides a hard bedrock of structural results in chemistry and in mineralogy. In biology, where the structures are not fully crystalline, it can still provide valuable results and, indeed, the impact here has been revolutionary. It is still an immense field for young workers, and no doubt will provide yet more striking develop­ ments of a major character. It does, however, require a wide range of intellectual application, and a considerable ability in many fields. This book will provide much help. It is a very straightforward and thorough guide to every aspect of the subject. The authors are experienced both as research workers themselves and as teachers of standing, and this is shown in their clarity of exposition. There are plenty of iliustrations and worked examples to aid the student to obtain a real grasp of the subject.

  12. Structural determinants in the bulk heterojunction.

    Science.gov (United States)

    Acocella, Angela; Höfinger, Siegfried; Haunschmid, Ernst; Pop, Sergiu C; Narumi, Tetsu; Yasuoka, Kenji; Yasui, Masato; Zerbetto, Francesco

    2018-02-21

    Photovoltaics is one of the key areas in renewable energy research with remarkable progress made every year. Here we consider the case of a photoactive material and study its structural composition and the resulting consequences for the fundamental processes driving solar energy conversion. A multiscale approach is used to characterize essential molecular properties of the light-absorbing layer. A selection of bulk-representative pairs of donor/acceptor molecules is extracted from the molecular dynamics simulation of the bulk heterojunction and analyzed at increasing levels of detail. Significantly increased ground state energies together with an array of additional structural characteristics are identified that all point towards an auxiliary role of the material's structural organization in mediating charge-transfer and -separation. Mechanistic studies of the type presented here can provide important insights into fundamental principles governing solar energy conversion in next-generation photovoltaic devices.

  13. Structure and thermal expansion of NbC complex carbides

    International Nuclear Information System (INIS)

    Khatsinskaya, I.M.; Chaporova, I.N.; Cheburaeva, R.F.; Samojlov, A.I.; Logunov, A.V.; Ignatova, I.A.; Dodonova, L.P.

    1983-01-01

    Alloying dependences of the crystal lattice parameters at indoor temperature and coefficient of thermal linear exspansion within a 373-1273 K range are determined for complex NbC-base carbides by the method of mathematical expemental design. It is shown that temperature changes in the linear expansion coefficient of certain complex carbides as distinct from NbC have an anomaly (minimum) within 773-973 K caused by occurring reversible phase transformations. An increase in the coefficient of thermal linear expansion and a decrease in hardness of NbC-base tungsten-, molybdenum-, vanadium- and hafnium-alloyed carbides show a weakening of a total chemical bond in the complex carbides during alloying

  14. Complex structure of Kerr geometry and rotating 'photon rocket' solutions

    International Nuclear Information System (INIS)

    Burinskii, Alexander

    2003-01-01

    In the frame of the Kerr-Schild approach, we obtain a generalization of the Kerr solution to a nonstationary case corresponding to a rotating source moving with arbitrary acceleration. Similar to the Kerr solution, the solutions obtained have geodesic and shearfree principal null congruence. The current parameters of the solutions are determined by a complex retarded-time construction via a given complex worldline of source. The real part of the complex worldline defines the values of the boost and acceleration while the imaginary part controls the rotation. The acceleration of the source is accompanied by lightlike radiation along the principal null congruence. The solutions obtained generalize to the rotating case the known Kinnersley class of the 'photon rocket' solutions

  15. Determination of ligand binding modes in weak protein–ligand complexes using sparse NMR data

    Energy Technology Data Exchange (ETDEWEB)

    Mohanty, Biswaranjan; Williams, Martin L.; Doak, Bradley C.; Vazirani, Mansha; Ilyichova, Olga [Monash University, Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences (Australia); Wang, Geqing [La Trobe University, La Trobe Institute for Molecular Bioscience (Australia); Bermel, Wolfgang [Bruker Biospin GmbH (Germany); Simpson, Jamie S.; Chalmers, David K. [Monash University, Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences (Australia); King, Glenn F. [The University of Queensland, Institute for Molecular Bioscience (Australia); Mobli, Mehdi, E-mail: m.mobli@uq.edu.au [The University of Queensland, Centre for Advanced Imaging (Australia); Scanlon, Martin J., E-mail: martin.scanlon@monash.edu [Monash University, Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences (Australia)

    2016-11-15

    We describe a general approach to determine the binding pose of small molecules in weakly bound protein–ligand complexes by deriving distance constraints between the ligand and methyl groups from all methyl-containing residues of the protein. We demonstrate that using a single sample, which can be prepared without the use of expensive precursors, it is possible to generate high-resolution data rapidly and obtain the resonance assignments of Ile, Leu, Val, Ala and Thr methyl groups using triple resonance scalar correlation data. The same sample may be used to obtain Met {sup ε}CH{sub 3} assignments using NOESY-based methods, although the superior sensitivity of NOESY using [U-{sup 13}C,{sup 15}N]-labeled protein makes the use of this second sample more efficient. We describe a structural model for a weakly binding ligand bound to its target protein, DsbA, derived from intermolecular methyl-to-ligand nuclear Overhauser enhancements, and demonstrate that the ability to assign all methyl resonances in the spectrum is essential to derive an accurate model of the structure. Once the methyl assignments have been obtained, this approach provides a rapid means to generate structural models for weakly bound protein–ligand complexes. Such weak complexes are often found at the beginning of programs of fragment based drug design and can be challenging to characterize using X-ray crystallography.

  16. Some structural determinants of melody recall.

    Science.gov (United States)

    Boltz, M

    1991-05-01

    Sophisticated musicians were asked to recall, using musical notation, a set of unfamiliar folk tunes that varied in rhythmic structure and referents of tonality. The results showed that memory was facilitated by tonic triad members marking phrase endings, but only when their presence was highlighted by a corresponding pattern of temporal accents. Conversely, recall significantly declined when tonal information was either absent or obscured by rhythmic structure. Error analyses further revealed that the retention of overall pitch contour and information at phrase ending points varied as a function of these manipulations. The results are discussed in terms of a framework that links the acts of perceiving and remembering to a common attentional scheme.

  17. Synthesis, crystal structure and applications of palladium thiosalicylate complexes

    Directory of Open Access Journals (Sweden)

    S.B. Moosun

    2017-05-01

    Full Text Available Three palladium thiosalicylate complexes [Pd(tb(bipy]·3H2O (1, [Pd2(tb2(bipy2]·(dtdb2 (2 and [Pd2(tb2(phen2]·dtdb·H2O (3 (bipy = bipyridine; phen = phenanthroline were prepared from the reaction of PdCl2(CH3CN2 with dithiosalicylic acid (dtdb which underwent cleavage to form thiobenzoate anion (tb in DMF/MeOH. Square planar geometries of the complexes with a N2SO coordination type were proposed on the basis of single crystal X-ray structural study. The presence of trapped and uncoordinated dtdb was observed in complexes 2 and 3. Complexes 1–3 were evaluated as catalysts for Heck coupling reactions of methyl acrylate with iodobenzene, and showed moderate activities at a very low catalyst loading. Complex 1 was found to inhibit the growth of bacteria and scavenge free radicals efficiently.

  18. Complexation of Flavonoids with Iron: Structure and Optical Signatures

    Science.gov (United States)

    Ren, Jun; Meng, Sheng; Lekka, Ch. E.; Kaxiras, Efthimios

    2008-03-01

    Flavonoids exhibit antioxidant behavior believed to be related to their metal ion chelation ability. We investigate the complexation mechanism of several flavonoids, quercetin, luteolin, galangin, kaempferol and chrysin with iron, the most abundant type of metal ions in the body, through first- principles electronic structure calculations based on Density Functional Theory (DFT). We find that the most likely chelation site for Fe is the 3-hydroxyl-4-carbonyl group, followed by 4- carbonyl-5-hydroxyl group and the 3'-4' hydroxyl (if present) for all the flavonoid molecules studied. Three quercetin molecules are required to saturate the bonds of a single Fe ion by forming six orthogonal Fe-O bonds, though the binding energy per molecule is highest for complexes consisting of two quercetin molecules and one Fe atom, in agreement with experiment. Optical absorption spectra calculated with time- dependent DFT serve as signatures to identify various complexes. For the iron-quercetin complexes, we find a redshift of the first absorbance peak upon complexation in good agreement with experiment; this behavior is explained by the narrowing of the optical gap of quercetin due to Fe(d)--O(p) orbital hybridization.

  19. Modeling geophysical complexity: a case for geometric determinism

    Directory of Open Access Journals (Sweden)

    C. E. Puente

    2007-01-01

    Full Text Available It has been customary in the last few decades to employ stochastic models to represent complex data sets encountered in geophysics, particularly in hydrology. This article reviews a deterministic geometric procedure to data modeling, one that represents whole data sets as derived distributions of simple multifractal measures via fractal functions. It is shown how such a procedure may lead to faithful holistic representations of existing geophysical data sets that, while complementing existing representations via stochastic methods, may also provide a compact language for geophysical complexity. The implications of these ideas, both scientific and philosophical, are stressed.

  20. Overcoming barriers to membrane protein structure determination

    NARCIS (Netherlands)

    Bill, Roslyn M.; Henderson, Peter J. F.; Iwata, So; Kunji, Edmund R. S.; Michel, Hartmut; Neutze, Richard; Newstead, Simon; Poolman, Bert; Tate, Christopher G.; Vogel, Horst

    After decades of slow progress, the pace of research on membrane protein structures is beginning to quicken thanks to various improvements in technology, including protein engineering and microfocus X-ray diffraction. Here we review these developments and, where possible, highlight generic new

  1. Structural determination and gynecological tumor diagnosis using ...

    African Journals Online (AJOL)

    covalent bonding patterns and branched structures. Studies have shown that changes in protein glycosylation at the cell surface during tumorigenesis are closely related to the occurrence and development of some cancers, including pancreatic cancer, mammary cancer, prostatic cancer, colon cancer, and gastric cancer [1].

  2. Determining the structure of Carbon-60

    International Nuclear Information System (INIS)

    Wif, D.

    1994-01-01

    Carbon-60 is the most stable and best known of the carbon cage structures known collectively as the fullerenes. It is a remarkable molecule that forms a fascinating solid. Although the molecular shape of C sub 6 sub 0 is familiar - it is simply the shape of a soccer ball with 12 pentagons and 20 hexagons - the manner in which it forms a crystal structure is by no means obvious. This talk will focus on the insights which neutron scattering at ISIS has brought to our understanding of solid C sub6 sub 0. At room temperature, the structure may be regarded as forming as essentially ideal cubic-close packed molecular b ubble-raft : each molecule is reorienting so rapidly that a time-averaged picture, over as little as a nanosecond, reveals a closely spherical shell of atomic density. At 260 K, a rather unusual structural transition occurs. The molecules order but still retain cubic symmetry. Although this may not appear to be a rather dramatic change, detailed considerations show that a profound transition has occurred that bears close similarities to a solid-liquid phase transition but in two dimensions. Below 260 K, reorientation still occurs but at a dramatically reduced rate as the temperature is lowered. Indeed at around 90 K, The reorientation is so slow that thermodynamic equilibrium cannot be achieved in a reasonable timescale an orientational glass transition occurs. Although the behaviour of solid C sub 6 sub 0 undergoes dramatic changes as a function of temperature, a coherent description has evolved in which neutron scattering plays a central role. Close analogies are to be found in the study of systems as diverse as solid H sub 2 and human-rhinovirus structures. These analogies and the central role played by neutron scattering at ISIS will be emphasised in this paper. 5 figs., 10 refs. (author)

  3. Theoretical study of the structure and reactivity of lanthanide and actinide based organometallic complexes

    International Nuclear Information System (INIS)

    Barros, N.

    2007-06-01

    In this PhD thesis, lanthanide and actinide based organometallic complexes are studied using quantum chemistry methods. In a first part, the catalytic properties of organo-lanthanide compounds are evaluated by studying two types of reactions: the catalytic hydro-functionalization of olefins and the polymerisation of polar monomers. The reaction mechanisms are theoretically determined and validated, and the influence of possible secondary non productive reactions is envisaged. A second part focuses on uranium-based complexes. Firstly, the electronic structure of uranium metallocenes is analysed. An analogy with the uranyl compounds is proposed. In a second chapter, two isoelectronic complexes of uranium IV are studied. After validating the use of DFT methods for describing the electronic structure and the reactivity of these compounds, it is shown that their reactivity difference can be related to a different nature of chemical bonding in these complexes. (author)

  4. Vascular structure determines pulmonary blood flow distribution

    Science.gov (United States)

    Hlastala, M. P.; Glenny, R. W.

    1999-01-01

    Scientific knowledge develops through the evolution of new concepts. This process is usually driven by new methodologies that provide observations not previously available. Understanding of pulmonary blood flow determinants advanced significantly in the 1960s and is now changing rapidly again, because of increased spatial resolution of regional pulmonary blood flow measurements.

  5. Chaperonin Structure - The Large Multi-Subunit Protein Complex

    Directory of Open Access Journals (Sweden)

    Irena Roterman

    2009-03-01

    Full Text Available The multi sub-unit protein structure representing the chaperonins group is analyzed with respect to its hydrophobicity distribution. The proteins of this group assist protein folding supported by ATP. The specific axial symmetry GroEL structure (two rings of seven units stacked back to back - 524 aa each and the GroES (single ring of seven units - 97 aa each polypeptide chains are analyzed using the hydrophobicity distribution expressed as excess/deficiency all over the molecule to search for structure-to-function relationships. The empirically observed distribution of hydrophobic residues is confronted with the theoretical one representing the idealized hydrophobic core with hydrophilic residues exposure on the surface. The observed discrepancy between these two distributions seems to be aim-oriented, determining the structure-to-function relation. The hydrophobic force field structure generated by the chaperonin capsule is presented. Its possible influence on substrate folding is suggested.

  6. Coral reef structural complexity provides important coastal protection from waves under rising sea levels

    Science.gov (United States)

    Harris, Daniel L.; Rovere, Alessio; Casella, Elisa; Power, Hannah; Canavesio, Remy; Collin, Antoine; Pomeroy, Andrew; Webster, Jody M.; Parravicini, Valeriano

    2018-01-01

    Coral reefs are diverse ecosystems that support millions of people worldwide by providing coastal protection from waves. Climate change and human impacts are leading to degraded coral reefs and to rising sea levels, posing concerns for the protection of tropical coastal regions in the near future. We use a wave dissipation model calibrated with empirical wave data to calculate the future increase of back-reef wave height. We show that, in the near future, the structural complexity of coral reefs is more important than sea-level rise in determining the coastal protection provided by coral reefs from average waves. We also show that a significant increase in average wave heights could occur at present sea level if there is sustained degradation of benthic structural complexity. Our results highlight that maintaining the structural complexity of coral reefs is key to ensure coastal protection on tropical coastlines in the future. PMID:29503866

  7. Detecting the overlapping and hierarchical community structure in complex networks

    International Nuclear Information System (INIS)

    Lancichinetti, Andrea; Fortunato, Santo; Kertesz, Janos

    2009-01-01

    Many networks in nature, society and technology are characterized by a mesoscopic level of organization, with groups of nodes forming tightly connected units, called communities or modules, that are only weakly linked to each other. Uncovering this community structure is one of the most important problems in the field of complex networks. Networks often show a hierarchical organization, with communities embedded within other communities; moreover, nodes can be shared between different communities. Here, we present the first algorithm that finds both overlapping communities and the hierarchical structure. The method is based on the local optimization of a fitness function. Community structure is revealed by peaks in the fitness histogram. The resolution can be tuned by a parameter enabling different hierarchical levels of organization to be investigated. Tests on real and artificial networks give excellent results.

  8. Compatible topologies and parameters for NMR structure determination of carbohydrates by simulated annealing.

    Science.gov (United States)

    Feng, Yingang

    2017-01-01

    The use of NMR methods to determine the three-dimensional structures of carbohydrates and glycoproteins is still challenging, in part because of the lack of standard protocols. In order to increase the convenience of structure determination, the topology and parameter files for carbohydrates in the program Crystallography & NMR System (CNS) were investigated and new files were developed to be compatible with the standard simulated annealing protocols for proteins and nucleic acids. Recalculating the published structures of protein-carbohydrate complexes and glycosylated proteins demonstrates that the results are comparable to the published structures which employed more complex procedures for structure calculation. Integrating the new carbohydrate parameters into the standard structure calculation protocol will facilitate three-dimensional structural study of carbohydrates and glycosylated proteins by NMR spectroscopy.

  9. Structure-function relationship in complex brain networks expressed by hierarchical synchronization

    International Nuclear Information System (INIS)

    Zhou Changsong; Zemanova, Lucia; Zamora-Lopez, Gorka; Hilgetag, Claus C; Kurths, Juergen

    2007-01-01

    The brain is one of the most complex systems in nature, with a structured complex connectivity. Recently, large-scale corticocortical connectivities, both structural and functional, have received a great deal of research attention, especially using the approach of complex network analysis. Understanding the relationship between structural and functional connectivity is of crucial importance in neuroscience. Here we try to illuminate this relationship by studying synchronization dynamics in a realistic anatomical network of cat cortical connectivity. We model the nodes (cortical areas) by a neural mass model (population model) or by a subnetwork of interacting excitable neurons (multilevel model). We show that if the dynamics is characterized by well-defined oscillations (neural mass model and subnetworks with strong couplings), the synchronization patterns are mainly determined by the node intensity (total input strengths of a node) and the detailed network topology is rather irrelevant. On the other hand, the multilevel model with weak couplings displays more irregular, biologically plausible dynamics, and the synchronization patterns reveal a hierarchical cluster organization in the network structure. The relationship between structural and functional connectivity at different levels of synchronization is explored. Thus, the study of synchronization in a multilevel complex network model of cortex can provide insights into the relationship between network topology and functional organization of complex brain networks

  10. Structure-function relationship in complex brain networks expressed by hierarchical synchronization

    Energy Technology Data Exchange (ETDEWEB)

    Zhou Changsong [Institute of Physics, University of Potsdam, PF 601553, 14415 Potsdam (Germany); Zemanova, Lucia [Institute of Physics, University of Potsdam, PF 601553, 14415 Potsdam (Germany); Zamora-Lopez, Gorka [Institute of Physics, University of Potsdam, PF 601553, 14415 Potsdam (Germany); Hilgetag, Claus C [Jacobs University Bremen, Campus Ring 6, Rm 116, D-28759 Bremen (Germany); Kurths, Juergen [Institute of Physics, University of Potsdam, PF 601553, 14415 Potsdam (Germany)

    2007-06-15

    The brain is one of the most complex systems in nature, with a structured complex connectivity. Recently, large-scale corticocortical connectivities, both structural and functional, have received a great deal of research attention, especially using the approach of complex network analysis. Understanding the relationship between structural and functional connectivity is of crucial importance in neuroscience. Here we try to illuminate this relationship by studying synchronization dynamics in a realistic anatomical network of cat cortical connectivity. We model the nodes (cortical areas) by a neural mass model (population model) or by a subnetwork of interacting excitable neurons (multilevel model). We show that if the dynamics is characterized by well-defined oscillations (neural mass model and subnetworks with strong couplings), the synchronization patterns are mainly determined by the node intensity (total input strengths of a node) and the detailed network topology is rather irrelevant. On the other hand, the multilevel model with weak couplings displays more irregular, biologically plausible dynamics, and the synchronization patterns reveal a hierarchical cluster organization in the network structure. The relationship between structural and functional connectivity at different levels of synchronization is explored. Thus, the study of synchronization in a multilevel complex network model of cortex can provide insights into the relationship between network topology and functional organization of complex brain networks.

  11. Electrostatics determine vibrational frequency shifts in hydrogen bonded complexes.

    Science.gov (United States)

    Dey, Arghya; Mondal, Sohidul Islam; Sen, Saumik; Ghosh, Debashree; Patwari, G Naresh

    2014-12-14

    The red-shifts in the acetylenic C-H stretching vibration of C-H∙∙∙X (X = O, N) hydrogen-bonded complexes increase with an increase in the basicity of the Lewis base. Analysis of various components of stabilization energy suggests that the observed red-shifts are correlated with the electrostatic component of the stabilization energy, while the dispersion modulates the stabilization energy.

  12. Distances, Kinematics, And Structure Of The Orion Complex

    Science.gov (United States)

    Kounkel, Marina; Hartmann, Lee

    2018-01-01

    I present an analysis of the structure and kinematics of the Orion Molecular Cloud Complex in an effort to better characterize the dynamical state of the closest region of ongoing massive star formation. I measured stellar parallax and proper motions with Orion Complex. This includes the first direct distance measurements for sources that are located outside of the Orion Nebula. I identified a number of binary systems in the VLBI dataset and fitted their orbital motion, which allows for the direct measurement of the masses of the individual components. Additionally, I have identified several stars that have been ejected from the Orion Nebula due to strong gravitational interactions with the most massive members. I complemented the parallax and proper motion measurements with the observations of optical radial velocities of the stars toward the Orion Complex, probing the histories of both dynamic evolution and star formation in the region, providing a 6-dimensional model of the Complex. These observations can serve as a baseline for comparison of the upcoming results from the Gaia space telescope

  13. Structural variety in solvated lanthanoid (III) halide complexes

    International Nuclear Information System (INIS)

    Deacon, G.B; Feng, T.; Scott, N.M.; Junk, P.C.; James Cook University, Townsville, QLD; Meyer, G.; Skelton, B.W.; White, A.H.

    2000-01-01

    Treatment of lanthanum metal with CH 2 Br 2 or CH 2 I 2 in tetrahydrofuran (thf) under ultrasound conditions yields the corresponding [LaX 3 (thf) 4 ] (X Br, I) complexes in good yield. Recrystallization of [LaBr 3 (thf) 4 ] from 1,2-dimethoxyethane (dme) or bis(2-methoxyethyl) ether (dig-lyme) generates [LaBr 2 (μ-Br)(dme) 2 ] 2 and [LaBr 2 (dig-lyme) 2 ][LaBr 4 (diglyme)]. Treatment of lanthanoid metals with hexachloroethane in dme yields [LnCl 3 (dme) 2 ] (Ln = La, Nd, Er or Yb) and in acetonitrile [YbCl 2 (MeCN) 5 ] 2 [YbCl 3 (MeCN)(-Cl) 2 YbCl 3 (MeCN)]. The reaction of Yb metal pieces with 1,2-dibromoethane in thf and dme gave single crystals of [YbBr 3 (thf) 3 ] and [YbBr 3 (dme) 2 ], respectively. The X-ray determined structure of [LaBr 3 (thf) 4 ] shows a seven-coordinate monomer with pentagonal-bipyramidal stereochemistry and apical bromide ligands. For [YbBr 3 (thf) 3 ], a monomeric structure with mer-octahedral stereochemistry is observed. In [LaBr 2 (μ-Br)(dme) 2 ] 2 , two eight-coordinate La centres are linked by two bridging bromides. The dme ligands have a trans relationship to each other, and cis terminal bromides are transoid to the bridging bromides with dodecahedral stereochemistry for La. By contrast, the 1: 1.5 diglyme adduct is found to be ionic [LaBr 2 (diglyme) 2 ][LaBr 4 (diglyme)], with an eight-coordinate bicapped trigonal-prismatic lanthanum cation and a seven-coordinate pentagonal-bipyramidal lanthanum anion. In the cation, the bromide ligands are cis to each other, and in the anion, two bromides are equatorial and two are axial. In [YbBr 3 (dme) 2 ], [YbCl 3 (dme) 2 ] and [ErCl 3 (dme) 2 ], a seven-coordinate pentagonal-bipyramidal arrangement exists with apical halogen ligands. Far-infrared data, and in particular the absence of absorptions attributable to I(La-Cl ter ), suggest that [LaCl 3 (dme)] is polymeric with six bridging chlorides per lanthanum. For [YbCl 2 (MeCN) 5 ] 2 [YbCl 3 (MeCN)(-Cl) 2 YbCl 3 -(MeCN)], a remarkable

  14. Task Number and Cognitive Complexity as Determinants of Difficulty ...

    African Journals Online (AJOL)

    PROF. O. E. OSUAGWU

    2013-09-01

    Sep 1, 2013 ... amenable to item analysis and are sample- ... as item difficulty, item discrimination, and .... The aim of this study is to determine: ... and then evaluators will have to pay significant ... calculated and the test statistics were used to.

  15. Crystal structure of Sus scrofa quinolinate phosphoribosyltransferase in complex with nicotinate mononucleotide.

    Directory of Open Access Journals (Sweden)

    Hyung-Seop Youn

    Full Text Available We have determined the crystal structure of porcine quinolinate phosphoribosyltransferase (QAPRTase in complex with nicotinate mononucleotide (NAMN, which is the first crystal structure of a mammalian QAPRTase with its reaction product. The structure was determined from protein obtained from the porcine kidney. Because the full protein sequence of porcine QAPRTase was not available in either protein or nucleotide databases, cDNA was synthesized using reverse transcriptase-polymerase chain reaction to determine the porcine QAPRTase amino acid sequence. The crystal structure revealed that porcine QAPRTases have a hexameric structure that is similar to other eukaryotic QAPRTases, such as the human and yeast enzymes. However, the interaction between NAMN and porcine QAPRTase was different from the interaction found in prokaryotic enzymes, such as those of Helicobacter pylori and Mycobacterium tuberculosis. The crystal structure of porcine QAPRTase in complex with NAMN provides a structural framework for understanding the unique properties of the mammalian QAPRTase active site and designing new antibiotics that are selective for the QAPRTases of pathogenic bacteria, such as H. pylori and M. tuberculosis.

  16. Three-Dimensional Structure Determination of Botulinum Toxin

    National Research Council Canada - National Science Library

    Stevens, Ray

    1997-01-01

    ...) Based on the structure of the neurotoxin, understand the toxins mechanism of action. We have accomplished the first goal of determining the three-dimensional structure of the 150 kD botulinum neurotoxin serotype...

  17. Three-Dimensional Structure Determination of Botulinum Toxin

    National Research Council Canada - National Science Library

    Stevens, Ray

    1998-01-01

    ...) Based on the structure of the neurotoxin, understand the toxins mechanism of action. We have accomplished the first goal of determining the three-dimensional structure of the 150 kD botulinum neurotoxin serotype...

  18. Vibrational spectroscopy and structural analysis of uranium complexes

    Energy Technology Data Exchange (ETDEWEB)

    Umrejko, D.S.; Nikanovich, M.V.

    1984-12-01

    On the basis of experimental and theoretical studies of vibbrational spectra for halides, sulfates, phosphates, uranyl oxalates (and uranium) as well as for more complicated complex systems, reliable spectroscopic criteria have been established for estimation of their structural features by more simple and accessible (than direct) methods. Due to coordination to a central ion of U/sup 6/(U/sup 4/) ligands a geometry variation specific for each method of addition occurs and concomitant redistribution of the force interaction in the mentioned system as well, which directly affects the variation of their frequency characteristics and vibration modes. On this ground stable indications of particular types of coordination for mono- and polyatomic groups (including bridge-type, characteristic of polymetric structures) are pointed out in the IR absorption and Raman spectra. In the investigated structures the predominant effect of coordination on the spectral properties of complexes, as compared with other factors (for example, outer-sphere binding) is established. The presence of water molecules in an interlayer space does not tell essentially on the state of polyatomic ligands with all donor atoms bound with the uranium central atom (particularly, in binary uranyl phosphates). In the presence of free oxygen atoms the H/sub 2/O effect can lead only to some shift of the maxima of separate bands and their additional weak splitting (in uranyl sulfates).

  19. Protein structure determination by exhaustive search of Protein Data Bank derived databases.

    Science.gov (United States)

    Stokes-Rees, Ian; Sliz, Piotr

    2010-12-14

    Parallel sequence and structure alignment tools have become ubiquitous and invaluable at all levels in the study of biological systems. We demonstrate the application and utility of this same parallel search paradigm to the process of protein structure determination, benefitting from the large and growing corpus of known structures. Such searches were previously computationally intractable. Through the method of Wide Search Molecular Replacement, developed here, they can be completed in a few hours with the aide of national-scale federated cyberinfrastructure. By dramatically expanding the range of models considered for structure determination, we show that small (less than 12% structural coverage) and low sequence identity (less than 20% identity) template structures can be identified through multidimensional template scoring metrics and used for structure determination. Many new macromolecular complexes can benefit significantly from such a technique due to the lack of known homologous protein folds or sequences. We demonstrate the effectiveness of the method by determining the structure of a full-length p97 homologue from Trichoplusia ni. Example cases with the MHC/T-cell receptor complex and the EmoB protein provide systematic estimates of minimum sequence identity, structure coverage, and structural similarity required for this method to succeed. We describe how this structure-search approach and other novel computationally intensive workflows are made tractable through integration with the US national computational cyberinfrastructure, allowing, for example, rapid processing of the entire Structural Classification of Proteins protein fragment database.

  20. The determinants of capital structure: evidence from Dutch panel data

    OpenAIRE

    Chen, Linda H.; Lensink, Robert; Sterken, Elmer

    1999-01-01

    This paper studies the determinants of capital structure choice of Dutch firms. Our main objective is to investigate whether and to what extent the main capital structure theories can explain capital structure choice of Dutch firms. A better understanding of the capital structure determinants in a rela-tively small yet open industrialized economy is essential not only for enrich-ing empirical studies in this field, but also for the purpose of cross country asset evaluation. By estimating a pa...

  1. Solution structure of the Grb2 SH2 domain complexed with a high-affinity inhibitor

    International Nuclear Information System (INIS)

    Ogura, Kenji; Shiga, Takanori; Yokochi, Masashi; Yuzawa, Satoru; Burke, Terrence R.; Inagaki, Fuyuhiko

    2008-01-01

    The solution structure of the growth factor receptor-bound protein 2 (Grb2) SH2 domain complexed with a high-affinity inhibitor containing a non-phosphorus phosphate mimetic within a macrocyclic platform was determined by nuclear magnetic resonance (NMR) spectroscopy. Unambiguous assignments of the bound inhibitor and intermolecular NOEs between the Grb2 SH2 domain and the inhibitor was accomplished using perdeuterated Grb2 SH2 protein. The well-defined solution structure of the complex was obtained and compared to those by X-ray crystallography. Since the crystal structure of the Grb2 SH2 domain formed a domain-swapped dimer and several inhibitors were bound to a hinge region, there were appreciable differences between the solution and crystal structures. Based on the binding interactions between the inhibitor and the Grb2 SH2 domain in solution, we proposed a design of second-generation inhibitors that could be expected to have higher affinity

  2. Synthesis, structural, spectroscopic and biological studies of Schiff base complexes

    Science.gov (United States)

    Diab, M. A.; El-Sonbati, A. Z.; Shoair, A. F.; Eldesoky, A. M.; El-Far, N. M.

    2017-08-01

    Schiff base ligand 4-((pyridin-2- yl)methyleneamino)-1,2-dihydro-2,3-dimethyl-1-phenylpyrazol-5-one (PDMP) and its complexes were prepared and characterized on the basis of elemental analysis, IR, mass spectra and thermogravimetric analysis. All results confirm that the complexes have 1:1 (M: PMDP) stoichiometric formula [M(PMDP)Cl2H2O ] (M = Cu(II), Co(II), Ni(II) and Mn(II)), [Cd(PMDP)Cl2] and the ligand behaves as a bi/tridentate forming five-membered chelating ring towards the metal ions, bonding through azomethine nitrogen/exocyclic carbonyl oxygen, azomethine pyridine nitrogen and exocyclic carbonyl oxygen. The shift in the band positions of the groups involved in coordination has been utilized to estimate the metal-nitrogen and/or oxygen bond lengths. The complexes of Co(II), Ni(II) and Cu(II) are paramagnetic and the magnetic as well as spectral data suggest octahedral geometry, whereas the Cd(II) complex is tetrahedral. The XRD studies show that both the ligand and its metal complexes (1 and 3) show polycrystalline with crystal structure. Molecular docking was used to predict the binding between PMDP ligand and the receptors. The corrosion inhibition of mild steel in 2 M HCl solution by PDMP was explored utilizing potentiodynamic polarization, electrochemical impedance spectroscopy (EIS) and (EFM) electrochemical frequency modulation method. Potentiodynamic polarization demonstrated that PDMP compound is mixed-type inhibitor. EIS spectra exhibit one capacitive loop and confirm the protective ability. The percentage of inhibition efficiency was found to increase with increasing the inhibitor concentration.

  3. Electronic structure of divacancy-hydrogen complexes in silicon

    International Nuclear Information System (INIS)

    Coutinho, J; Torres, V J B; Jones, R; Oeberg, S; Briddon, P R

    2003-01-01

    Divacancy-hydrogen complexes (V 2 H and V 2 H 2 ) in Si are studied by ab initio modelling using large supercells. Here we pay special attention to their electronic structure, showing that these defects produce deep carrier traps. Calculated electrical gap levels indicate that V 2 H 2 is an acceptor, whereas V 2 H is amphoteric, with levels close to those of the well known divacancy. Finally our results are compared with the available data from deep level transient spectroscopy and electron paramagnetic resonance experiments

  4. The complex, variable structure of stationary lines in SS433

    International Nuclear Information System (INIS)

    Falomo, R.; Boksenberg, A.; Tanzi, E.G.; Tarenghi, M.; Treves, A.

    1987-01-01

    On 1979 June 3-6, a number of spectra of SS433 were obtained using the UCL Image Photon Counting System on the 3.6-m telescope of the European Southern Observatory, La Silla, Chile. The stationary Hα and He I lambdalambda5875, 6678 and 7065 lines have a complex structure which on June 4-5 exhibited a central feature accompanied by two equally displaced (+- 1000 km s -1 ) side components. Variability of the line profile and equivalent width is observed on time-scales as short as a quarter of an hour. (author)

  5. Complex, variable structure of stationary lines in SS433

    Energy Technology Data Exchange (ETDEWEB)

    Falomo, R.; Boksenberg, A.; Tanzi, E.G.; Tarenghi, M.; Treves, A.

    1987-01-15

    On 1979 June 3-6, a number of spectra of SS433 were obtained using the UCL Image Photon Counting System on the 3.6-m telescope of the European Southern Observatory, La Silla, Chile. The stationary H..cap alpha.. and He I lambdalambda5875, 6678 and 7065 lines have a complex structure which on June 4-5 exhibited a central feature accompanied by two equally displaced (+- 1000 km s/sup -1/) side components. Variability of the line profile and equivalent width is observed on time-scales as short as a quarter of an hour.

  6. Fabrication of complex nanoscale structures on various substrates

    Science.gov (United States)

    Han, Kang-Soo; Hong, Sung-Hoon; Lee, Heon

    2007-09-01

    Polymer based complex nanoscale structures were fabricated and transferred to various substrates using reverse nanoimprint lithography. To facilitate the fabrication and transference of the large area of the nanostructured layer to the substrates, a water-soluble polyvinyl alcohol mold was used. After generation and transference of the nanostructured layer, the polyvinyl alcohol mold was removed by dissolving in water. A residue-free, UV-curable, glue layer was formulated and used to bond the nanostructured layer onto the substrates. As a result, nanometer scale patterned polymer layers were bonded to various substrates and three-dimensional nanostructures were also fabricated by stacking of the layers.

  7. Structural and Electronic Investigations of Complex Intermetallic Compounds

    Energy Technology Data Exchange (ETDEWEB)

    Ko, Hyunjin [Iowa State Univ., Ames, IA (United States)

    2008-01-01

    In solid state chemistry, numerous investigations have been attempted to address the relationships between chemical structure and physical properties. Such questions include: (1) How can we understand the driving forces of the atomic arrangements in complex solids that exhibit interesting chemical and physical properties? (2) How do different elements distribute themselves in a solid-state structure? (3) Can we develop a chemical understanding to predict the effects of valence electron concentration on the structures and magnetic ordering of systems by both experimental and theoretical means? Although these issues are relevant to various compound classes, intermetallic compounds are especially interesting and well suited for a joint experimental and theoretical effort. For intermetallic compounds, the questions listed above are difficult to answer since many of the constituent atoms simply do not crystallize in the same manner as in their separate, elemental structures. Also, theoretical studies suggest that the energy differences between various structural alternatives are small. For example, Al and Ga both belong in the same group on the Periodic Table of Elements and share many similar chemical properties. Al crystallizes in the fcc lattice with 4 atoms per unit cell and Ga crystallizes in an orthorhombic unit cell lattice with 8 atoms per unit cell, which are both fairly simple structures (Figure 1). However, when combined with Mn, which itself has a very complex cubic crystal structure with 58 atoms per unit cell, the resulting intermetallic compounds crystallize in a completely different fashion. At the 1:1 stoichiometry, MnAl forms a very simple tetragonal lattice with two atoms per primitive unit cell, while MnGa crystallizes in a complicated rhombohedral unit cell with 26 atoms within the primitive unit cell. The mechanisms influencing the arrangements of atoms in numerous crystal structures have been studied theoretically by calculating electronic

  8. Determination of binding-dioxygen in dioxygen complexes by headspace gas chromatography.

    Science.gov (United States)

    Wang, Wei; Feng, Shun; Li, Ya-ni; Wu, Meiying; Wang, Jide

    2008-06-06

    Dioxygen complexes play important roles in organisms' bodies, so the determination of binding-dioxygen has practical significance. A simple and robust method based on headspace gas chromatography was proposed to determine the binding-dioxygen in dioxygen complexes. By measuring the content change of nitrogen gas in a vial, the amount of oxygen released from dixoygen complexes can be determined. The method was validated using potassium chlorate as model sample, and the results exhibited good recoveries (90-99%) with the relative standard deviation less than 8%. It was also used to analyze dioxygen complex of cobalt bis(salicylaldehyde) ethylenediimine and polyamine cobalt complexes prepared by solid-phase reaction.

  9. Structural load inventory database for the Kansas City federal complex

    International Nuclear Information System (INIS)

    Hashimoto, P.S.; Johnson, M.W.; Nakaki, D.K.; Lynch, D.T.; Drury, M.A.

    1995-01-01

    A structural load inventory database (LID) has been developed to support configuration management at the DOE Kansas City Plant (KCP). The objective of the LID is to record loads supported by the plant structures and to provide rapid assessments of the impact of future facility modifications on structural adequacy. Development of the LID was initiated for the KCP's Main Manufacturing Building. Field walkdowns were performed to determine all significant loads supported by the structure, including the weight of piping, service equipment, etc. These loads were compiled in the LID. Structural analyses for natural phenomena hazards were performed in accordance with UCRL-15910. Software to calculate demands on the structural members due to gravity loads, total demands including both gravity and seismic loads, and structural member demand-to-capacity ratios were also developed and integrated into the LID. Operation of the LID is menu-driven. The LID user has options to review and print existing loads and corresponding demand-to-capacity ratios, and to update the supported loads and demand-to-capacity ratios for any future facility modifications

  10. Determining building interior structures using compressive sensing

    Science.gov (United States)

    Lagunas, Eva; Amin, Moeness G.; Ahmad, Fauzia; Nájar, Montse

    2013-04-01

    We consider imaging of the building interior structures using compressive sensing (CS) with applications to through-the-wall imaging and urban sensing. We consider a monostatic synthetic aperture radar imaging system employing stepped frequency waveform. The proposed approach exploits prior information of building construction practices to form an appropriate sparse representation of the building interior layout. We devise a dictionary of possible wall locations, which is consistent with the fact that interior walls are typically parallel or perpendicular to the front wall. The dictionary accounts for the dominant normal angle reflections from exterior and interior walls for the monostatic imaging system. CS is applied to a reduced set of observations to recover the true positions of the walls. Additional information about interior walls can be obtained using a dictionary of possible corner reflectors, which is the response of the junction of two walls. Supporting results based on simulation and laboratory experiments are provided. It is shown that the proposed sparsifying basis outperforms the conventional through-the-wall CS model, the wavelet sparsifying basis, and the block sparse model for building interior layout detection.

  11. Approximate analytical solutions in the analysis of elastic structures of complex geometry

    Science.gov (United States)

    Goloskokov, Dmitriy P.; Matrosov, Alexander V.

    2018-05-01

    A method of analytical decomposition for analysis plane structures of a complex configuration is presented. For each part of the structure in the form of a rectangle all the components of the stress-strain state are constructed by the superposition method. The method is based on two solutions derived in the form of trigonometric series with unknown coefficients using the method of initial functions. The coefficients are determined from the system of linear algebraic equations obtained while satisfying the boundary conditions and the conditions for joining the structure parts. The components of the stress-strain state of a bent plate with holes are calculated using the analytical decomposition method.

  12. Noun combination in interlanguage typology effects in complex determiner phrases

    CERN Document Server

    Bongartz, Christiane

    2002-01-01

    This study examines effects of L1 typology on the interlanguage of L2 learners of English. Czech learners use phrasal constructs (the song about love) significantly more often than Chinese learners, who prefer noun+noun compounds (the love song). Determiner properties and the process of noun incorporation systematically relate both options.

  13. A structural investigation of complex I and I+III2 supercomplex from Zea mays at 11-13 angstrom resolution : Assignment of the carbonic anhydrase domain and evidence for structural heterogeneity within complex I

    NARCIS (Netherlands)

    Peters, Katrin; Dudkina, Natalya V.; Jaensch, Lothar; Braun, Hans-Peter; Boekema, Egbert J.; Jänsch, Lothar

    The projection structures of complex I and the I+III2 supercomplex from the C-4 plant Zea mays were determined by electron microscopy and single particle image analysis to a resolution of up to 11 angstrom. Maize complex I has a typical L-shape. Additionally, it has a large hydrophilic, extra-domain

  14. Microwave Determination of the Structure of Pyridine

    Energy Technology Data Exchange (ETDEWEB)

    Bak, B.; Hansen, L.; Rastrup-Andersen, J. [Chemical Laboratory of the University of Copenhagen, Copenhagen (Denmark)

    1954-12-15

    2‐, 3‐, and 4‐mono‐deutero‐pyridine have been prepared and the microwave spectra recorded. For each of the isotopic species 11—12 transitions (Q‐ and R‐branch lines) were localized, a number of which could be identified by their Stark effect. For all three species rotational constants of high precision were calculated. The material so provided in connection with known rotational constants for ordinary pyridine is insufficient for a complete determination of the ten geometrical parameters of the molecule. Seven models with a choice of C – H distances close to the correct value (1.075‐1.085 A) were considered one of which was shown to be consistent with electron‐diffraction work and current valence theory. In this model d(N – C(2)) = 1.340±0.005; d(C(2) – C(3)) = 1.390±0.005; d(C(3) – C(4)) = 1.400±0.005 A. The valence angles in the aromatic ring (starting with the C(6) – N – C(2) angle) are: 116° 42′; 124° 00′; 118° 36′; 118° 06′.

  15. Optimal fatigue analysis of structures during complex loadings

    Directory of Open Access Journals (Sweden)

    Karaouni Habib

    2016-01-01

    Full Text Available A new framework for high cycle fatigue analysis of metallic structures under complex multi-parameter loadings was here developed. This allows to reduce the analysis on a 2-D window with a characterized one-parameter cyclic loading thanks to an equivalence rule relative to damage between any two loadings. The simplified inelastic analysis introduced by J. Zarka [J. Zarka et al. 1990. A new approach in inelastic analysis of structures. CADLM] was used to find the limit state of the structure. A new design rules for fatigue analysis by utilizing automatic learning systems was successfully performed. A database was built by coupling numerical simulations and experimental results on several welded specimens which are considered as a general structure in the proposed approach. This could be possible by the introduction of an intelligent description of a general fatigue case based on the actual theories and models. A software, FATPRO [M.I. Systems, FatPro, available at http://www.mzintsys.com/our_products_fatpro.html], based on this work has been developed at MZ Intelligent Systems.

  16. Structure, complexity and cooperation in parallel external chat interactions

    DEFF Research Database (Denmark)

    Grønning, Anette

    2012-01-01

    This article examines structure, complexity and cooperation in external chat interactions at the workplace in which one of the participants is taking part in multiple parallel conversations. The investigation is based on an analysis of nine chat interactions in a work-related context, with partic......This article examines structure, complexity and cooperation in external chat interactions at the workplace in which one of the participants is taking part in multiple parallel conversations. The investigation is based on an analysis of nine chat interactions in a work-related context...... focus is on “turn-taking organisation as the fundamental and generic aspect of interaction organisation” (Drew & Heritage, 1992, p. 25), including the use of turn-taking rules, adjacency pairs, and the importance of pauses. Even though the employee and the union members do not know one another...... and cannot see, hear, or touch one another, it is possible to detect an informal, pleasant tone in their interactions. This challenges the basically asymmetrical relationship between employee and customer, and one can sense a further level of asymmetry. In terms of medium, chat interactions exist via various...

  17. On the dimension of complex responses in nonlinear structural vibrations

    Science.gov (United States)

    Wiebe, R.; Spottswood, S. M.

    2016-07-01

    The ability to accurately model engineering systems under extreme dynamic loads would prove a major breakthrough in many aspects of aerospace, mechanical, and civil engineering. Extreme loads frequently induce both nonlinearities and coupling which increase the complexity of the response and the computational cost of finite element models. Dimension reduction has recently gained traction and promises the ability to distill dynamic responses down to a minimal dimension without sacrificing accuracy. In this context, the dimensionality of a response is related to the number of modes needed in a reduced order model to accurately simulate the response. Thus, an important step is characterizing the dimensionality of complex nonlinear responses of structures. In this work, the dimensionality of the nonlinear response of a post-buckled beam is investigated. Significant detail is dedicated to carefully introducing the experiment, the verification of a finite element model, and the dimensionality estimation algorithm as it is hoped that this system may help serve as a benchmark test case. It is shown that with minor modifications, the method of false nearest neighbors can quantitatively distinguish between the response dimension of various snap-through, non-snap-through, random, and deterministic loads. The state-space dimension of the nonlinear system in question increased from 2-to-10 as the system response moved from simple, low-level harmonic to chaotic snap-through. Beyond the problem studied herein, the techniques developed will serve as a prescriptive guide in developing fast and accurate dimensionally reduced models of nonlinear systems, and eventually as a tool for adaptive dimension-reduction in numerical modeling. The results are especially relevant in the aerospace industry for the design of thin structures such as beams, panels, and shells, which are all capable of spatio-temporally complex dynamic responses that are difficult and computationally expensive to

  18. Cryo-EM Structure of the TOM Core Complex from Neurospora crassa.

    Science.gov (United States)

    Bausewein, Thomas; Mills, Deryck J; Langer, Julian D; Nitschke, Beate; Nussberger, Stephan; Kühlbrandt, Werner

    2017-08-10

    The TOM complex is the main entry gate for protein precursors from the cytosol into mitochondria. We have determined the structure of the TOM core complex by cryoelectron microscopy (cryo-EM). The complex is a 148 kDa symmetrical dimer of ten membrane protein subunits that create a shallow funnel on the cytoplasmic membrane surface. In the core of the dimer, the β-barrels of the Tom40 pore form two identical preprotein conduits. Each Tom40 pore is surrounded by the transmembrane segments of the α-helical subunits Tom5, Tom6, and Tom7. Tom22, the central preprotein receptor, connects the two Tom40 pores at the dimer interface. Our structure offers detailed insights into the molecular architecture of the mitochondrial preprotein import machinery. Copyright © 2017 Elsevier Inc. All rights reserved.

  19. Determination of atomic cluster structure with cluster fusion algorithm

    DEFF Research Database (Denmark)

    Obolensky, Oleg I.; Solov'yov, Ilia; Solov'yov, Andrey V.

    2005-01-01

    We report an efficient scheme of global optimization, called cluster fusion algorithm, which has proved its reliability and high efficiency in determination of the structure of various atomic clusters.......We report an efficient scheme of global optimization, called cluster fusion algorithm, which has proved its reliability and high efficiency in determination of the structure of various atomic clusters....

  20. Tuning structure of oppositely charged nanoparticle and protein complexes

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Sugam, E-mail: sugam@barc.gov.in; Aswal, V. K., E-mail: sugam@barc.gov.in [Solid State Physics Division, Bhabha Atomic Research Centre, Mumbai-400085 (India); Callow, P. [Institut Laue Langevin, DS/LSS, 6 rue Jules Horowitz, 38042 Grenoble Cedex 9 (France)

    2014-04-24

    Small-angle neutron scattering (SANS) has been used to probe the structures of anionic silica nanoparticles (LS30) and cationic lyszyme protein (M.W. 14.7kD, I.P. ∼ 11.4) by tuning their interaction through the pH variation. The protein adsorption on nanoparticles is found to be increasing with pH and determined by the electrostatic attraction between two components as well as repulsion between protein molecules. We show the strong electrostatic attraction between nanoparticles and protein molecules leads to protein-mediated aggregation of nanoparticles which are characterized by fractal structures. At pH 5, the protein adsorption gives rise to nanoparticle aggregation having surface fractal morphology with close packing of nanoparticles. The surface fractals transform to open structures of mass fractal morphology at higher pH (7 and 9) on approaching isoelectric point (I.P.)

  1. Study on optimum aseismic design of complex structure system focusing on damping effect

    International Nuclear Information System (INIS)

    Takahashi, Yoshitaka; Suzuki, Kohei

    1995-01-01

    Optimum design technique for the purpose of aseismic design of complex plant structures such as piping and boiler structures is proposed. Particular attention is focused on the evaluation of the optimum damping and stiffness of the structures and components. Pseudo least square algorithm is introduced to determine the optimum design parameters. Under the requirement of certain allowable maximum response to a given earthquake excitation, optimum stiffness and damping values of the structure can be simultaneously calculated by this proposed method. The applicability of the method is demonstrated through three structural models; (1) linear multi-storied building model in which stiffness and damping constant of each floor are optimized; (2) nonlinear multi-storied building model having the isolated floor in which hysteretic energy absorber of the isolator is optimized; (3) combined boiler-supporting structure model connected by the inelastic seismic ties with each other is optimized. In this model, optimum values of damping characteristic of the seismic ties are evaluated. This work is particularly important for the aseismic design of complex plant structures like integrated boiler-supporting structure in thermal power plant and piping-containment vessel structure in nuclear power plant

  2. Structure solution of DNA-binding proteins and complexes with ARCIMBOLDO libraries

    Energy Technology Data Exchange (ETDEWEB)

    Pröpper, Kevin [University of Göttingen, (Germany); Instituto de Biologia Molecular de Barcelona (IBMB-CSIC), (Spain); Meindl, Kathrin; Sammito, Massimo [Instituto de Biologia Molecular de Barcelona (IBMB-CSIC), (Spain); Dittrich, Birger; Sheldrick, George M. [University of Göttingen, (Germany); Pohl, Ehmke, E-mail: ehmke.pohl@durham.ac.uk [Durham University, (United Kingdom); Usón, Isabel, E-mail: ehmke.pohl@durham.ac.uk [Instituto de Biologia Molecular de Barcelona (IBMB-CSIC), (Spain); Institucio Catalana de Recerca i Estudis Avancats (ICREA), (Spain); University of Göttingen, (Germany)

    2014-06-01

    The structure solution of DNA-binding protein structures and complexes based on the combination of location of DNA-binding protein motif fragments with density modification in a multi-solution frame is described. Protein–DNA interactions play a major role in all aspects of genetic activity within an organism, such as transcription, packaging, rearrangement, replication and repair. The molecular detail of protein–DNA interactions can be best visualized through crystallography, and structures emphasizing insight into the principles of binding and base-sequence recognition are essential to understanding the subtleties of the underlying mechanisms. An increasing number of high-quality DNA-binding protein structure determinations have been witnessed despite the fact that the crystallographic particularities of nucleic acids tend to pose specific challenges to methods primarily developed for proteins. Crystallographic structure solution of protein–DNA complexes therefore remains a challenging area that is in need of optimized experimental and computational methods. The potential of the structure-solution program ARCIMBOLDO for the solution of protein–DNA complexes has therefore been assessed. The method is based on the combination of locating small, very accurate fragments using the program Phaser and density modification with the program SHELXE. Whereas for typical proteins main-chain α-helices provide the ideal, almost ubiquitous, small fragments to start searches, in the case of DNA complexes the binding motifs and DNA double helix constitute suitable search fragments. The aim of this work is to provide an effective library of search fragments as well as to determine the optimal ARCIMBOLDO strategy for the solution of this class of structures.

  3. Structure of catalase determined by MicroED

    Science.gov (United States)

    Nannenga, Brent L; Shi, Dan; Hattne, Johan; Reyes, Francis E; Gonen, Tamir

    2014-01-01

    MicroED is a recently developed method that uses electron diffraction for structure determination from very small three-dimensional crystals of biological material. Previously we used a series of still diffraction patterns to determine the structure of lysozyme at 2.9 Å resolution with MicroED (Shi et al., 2013). Here we present the structure of bovine liver catalase determined from a single crystal at 3.2 Å resolution by MicroED. The data were collected by continuous rotation of the sample under constant exposure and were processed and refined using standard programs for X-ray crystallography. The ability of MicroED to determine the structure of bovine liver catalase, a protein that has long resisted atomic analysis by traditional electron crystallography, demonstrates the potential of this method for structure determination. DOI: http://dx.doi.org/10.7554/eLife.03600.001 PMID:25303172

  4. From structure of the complex to understanding of the biology

    Energy Technology Data Exchange (ETDEWEB)

    Rossmann, Michael G., E-mail: mr@purdue.edu [Department of Biological Sciences, Purdue University, 915 West State Street, West Lafayette, IN 47907-2054 (United States); Arisaka, Fumio [Graduate School and School of Bioscience and Biotechnology, Tokyo Institute of Technology, 5249 Nagatsuta-cho, Yokohama 226-8501-B39 (Japan); Battisti, Anthony J.; Bowman, Valorie D.; Chipman, Paul R.; Fokine, Andrei; Hafenstein, Susan [Department of Biological Sciences, Purdue University, 915 West State Street, West Lafayette, IN 47907-2054 (United States); Kanamaru, Shuji [Department of Biological Sciences, Purdue University, 915 West State Street, West Lafayette, IN 47907-2054 (United States); Graduate School and School of Bioscience and Biotechnology, Tokyo Institute of Technology, 5249 Nagatsuta-cho, Yokohama 226-8501-B39 (Japan); Kostyuchenko, Victor A. [Department of Biological Sciences, Purdue University, 915 West State Street, West Lafayette, IN 47907-2054 (United States); Mesyanzhinov, Vadim V.; Shneider, Mikhail M. [Laboratory of Molecular Bioengineering, Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, 16/10 Miklukho-Maklaya Street, Moscow, 117997 (Russian Federation); Morais, Marc C.; Leiman, Petr G. [Department of Biological Sciences, Purdue University, 915 West State Street, West Lafayette, IN 47907-2054 (United States); Palermo, Laura M.; Parrish, Colin R. [James A. Baker Institute, College of Veterinary Medicine, Cornell University, Ithaca, NY 14853 (United States); Xiao, Chuan [Department of Biological Sciences, Purdue University, 915 West State Street, West Lafayette, IN 47907-2054 (United States)

    2007-01-01

    The most extensive structural information on viruses relates to apparently icosahedral virions and is based on X-ray crystallography and on cryo-electron microscopy single-particle reconstructions. This paper concerns itself with the study of the macromolecular complexes that constitute viruses, using structural hybrid techniques. The most extensive structural information on viruses relates to apparently icosahedral virions and is based on X-ray crystallography and on cryo-electron microscopy (cryo-EM) single-particle reconstructions. Both techniques lean heavily on imposing icosahedral symmetry, thereby obscuring any deviation from the assumed symmetry. However, tailed bacteriophages have icosahedral or prolate icosahedral heads that have one obvious unique vertex where the genome can enter for DNA packaging and exit when infecting a host cell. The presence of the tail allows cryo-EM reconstructions in which the special vertex is used to orient the head in a unique manner. Some very large dsDNA icosahedral viruses also develop special vertices thought to be required for infecting host cells. Similarly, preliminary cryo-EM data for the small ssDNA canine parvovirus complexed with receptor suggests that these viruses, previously considered to be accurately icosahedral, might have some asymmetric properties that generate one preferred receptor-binding site on the viral surface. Comparisons are made between rhinoviruses that bind receptor molecules uniformly to all 60 equivalent binding sites, canine parvovirus, which appears to have a preferred receptor-binding site, and bacteriophage T4, which gains major biological advantages on account of its unique vertex and tail organelle.

  5. From structure of the complex to understanding of the biology

    International Nuclear Information System (INIS)

    Rossmann, Michael G.; Arisaka, Fumio; Battisti, Anthony J.; Bowman, Valorie D.; Chipman, Paul R.; Fokine, Andrei; Hafenstein, Susan; Kanamaru, Shuji; Kostyuchenko, Victor A.; Mesyanzhinov, Vadim V.; Shneider, Mikhail M.; Morais, Marc C.; Leiman, Petr G.; Palermo, Laura M.; Parrish, Colin R.; Xiao, Chuan

    2007-01-01

    The most extensive structural information on viruses relates to apparently icosahedral virions and is based on X-ray crystallography and on cryo-electron microscopy single-particle reconstructions. This paper concerns itself with the study of the macromolecular complexes that constitute viruses, using structural hybrid techniques. The most extensive structural information on viruses relates to apparently icosahedral virions and is based on X-ray crystallography and on cryo-electron microscopy (cryo-EM) single-particle reconstructions. Both techniques lean heavily on imposing icosahedral symmetry, thereby obscuring any deviation from the assumed symmetry. However, tailed bacteriophages have icosahedral or prolate icosahedral heads that have one obvious unique vertex where the genome can enter for DNA packaging and exit when infecting a host cell. The presence of the tail allows cryo-EM reconstructions in which the special vertex is used to orient the head in a unique manner. Some very large dsDNA icosahedral viruses also develop special vertices thought to be required for infecting host cells. Similarly, preliminary cryo-EM data for the small ssDNA canine parvovirus complexed with receptor suggests that these viruses, previously considered to be accurately icosahedral, might have some asymmetric properties that generate one preferred receptor-binding site on the viral surface. Comparisons are made between rhinoviruses that bind receptor molecules uniformly to all 60 equivalent binding sites, canine parvovirus, which appears to have a preferred receptor-binding site, and bacteriophage T4, which gains major biological advantages on account of its unique vertex and tail organelle

  6. Light transport and lasing in complex photonic structures

    Science.gov (United States)

    Liew, Seng Fatt

    Complex photonic structures refer to composite optical materials with dielectric constant varying on length scales comparable to optical wavelengths. Light propagation in such heterogeneous composites is greatly different from homogeneous media due to scattering of light in all directions. Interference of these scattered light waves gives rise to many fascinating phenomena and it has been a fast growing research area, both for its fundamental physics and for its practical applications. In this thesis, we have investigated the optical properties of photonic structures with different degree of order, ranging from periodic to random. The first part of this thesis consists of numerical studies of the photonic band gap (PBG) effect in structures from 1D to 3D. From these studies, we have observed that PBG effect in a 1D photonic crystal is robust against uncorrelated disorder due to preservation of long-range positional order. However, in higher dimensions, the short-range positional order alone is sufficient to form PBGs in 2D and 3D photonic amorphous structures (PASS). We have identified several parameters including dielectric filling fraction and degree of order that can be tuned to create a broad isotropic PBG. The largest PBG is produced by the dielectric networks due to local uniformity in their dielectric constant distribution. In addition, we also show that deterministic aperiodic structures (DASs) such as the golden-angle spiral and topological defect structures can support a wide PBG and their optical resonances contain unexpected features compared to those in photonic crystals. Another growing research field based on complex photonic structures is the study of structural color in animals and plants. Previous studies have shown that non-iridescent color can be generated from PASs via single or double scatterings. For better understanding of the coloration mechanisms, we have measured the wavelength-dependent scattering length from the biomimetic samples. Our

  7. Conformational determinants of phosphotyrosine peptides complexed with the Src SH2 domain.

    Directory of Open Access Journals (Sweden)

    Joseph Nachman

    2010-06-01

    Full Text Available The inhibition of specific SH2 domain mediated protein-protein interactions as an effective chemotherapeutic approach in the treatment of diseases remains a challenge. That different conformations of peptide-ligands are preferred by different SH2 domains is an underappreciated observation from the structural analysis of phosphotyrosine peptide binding to SH2 domains that may aid in future drug design. To explore the nature of ligand binding, we use simulated annealing (SA to sample the conformational space of phosphotyrosine-containing peptides complexed with the Src SH2 domain. While in good agreement with the crystallographic and NMR studies of high-affinity phosphopeptide-SH2 domain complexes, the results suggest that the structural basis for phopsphopeptide- Src SH2 interactions is more complex than the "two-pronged plug two-hole socket" model. A systematic study of peptides of type pYEEX, where pY is phosphotyrosine and X is a hydrophobic residue, indicates that these peptides can assume two conformations, one extended and one helical, representing the balance between the interaction of residue X with the hydrophobic hole on the surface of the Src SH2 domain, and its contribution to the inherent tendency of the two glutamic acids to form an alpha-helix. In contrast, a beta-turn conformation, almost identical to that observed in the crystal structure of pYVNV bound to the Grb2 SH2 domain, predominates for pYXNX peptides, even in the presence of isoleucine at the third position. While peptide binding affinities, as measured by fluorescence polarization, correlate with the relative proportion of extended peptide conformation, these results suggest a model where all three residues C-terminal to the phosphotyrosine determine the conformation of the bound phosphopeptide. The information obtained in this work can be used in the design of specific SH2 domain inhibitors.

  8. Crystal structure of the complex of carboxypeptidase A with a strongly bound phosphonate in a new crystalline form: comparison with structures of other complexes.

    Science.gov (United States)

    Kim, H; Lipscomb, W N

    1990-06-12

    O-[[(1R)-[[N-(Phenylmethoxycarbonyl)-L-alanyl]amino]ethyl] hydroxyphosphinyl]-L-3-phenyllacetate [ZAAP(O)F], an analogue of (benzyloxycarbonyl)-Ala-Ala-Phe or (benzyloxycarbonyl)-Ala-Ala-phenyllactate, binds to carboxypeptidase A with great affinity (Ki = 3 pM). Similar phosphonates have been shown to be transition-state analogues of the CPA-catalyzed hydrolysis [Hanson, J. E., Kaplan, A. P., & Bartlett, P. A. (1989) Biochemistry 28, 6294-6305]. In the present study, the structure of the complex of this phosphonate with carboxypeptidase A has been determined by X-ray crystallography to a resolution of 2.0 A. The complex crystallizes in the space group P2(1)2(1)2(1) with cell dimensions a = 61.9 A, b = 67.2 A, and c = 76.2 A. The structure of the complex was solved by molecular replacement. Refinement of the structure against 20,776 unique reflections between 10.0 and 2.0 A yields a crystallographic residual of 0.193, including 140 water molecules. The two phosphinyl oxygens of the inhibitor bind to the active-site zinc at 2.2 A on the electrophilic (Arg-127) side and 3.1 A on the nucleophilic (Glu-270) side. Various features of the binding mode of this phosphonate inhibitor are consistent with the hypothesis that carboxypeptidase A catalyzed hydrolysis proceeds through a general-base mechanism in which the carbonyl carbon of the substrate is attacked by Zn-hydroxyl (or Zn-water). An unexpected feature of the bound inhibitor, the cis carbamoyl ester bond at the benzyloxycarbonyl linkage to alanine, allows the benzyloxycarbonyl phenyl ring of the inhibitor to interact favorably with Tyr-198. This complex structure is compared with previous structures of carboxypeptidase A, including the complexes with the potato inhibitor, a hydrated keto methylene substrate analogue, and a phosphonamidate inhibitor. Comparisons are also made with the complexes of thermolysin with some phosphonamidate inhibitors.

  9. Structure of Co(2), Ni(2) and VO(2) complexes with 4-phenylthiosemicarbaziddiacetic acid

    International Nuclear Information System (INIS)

    Kravtsov, V.Kh.; Kipkovskij, Ya.; Bologa, O.A.; Lozan, V.I.; Simonov, Yu.A.; Gehrbehlehu, N.V.; Malinovskij, T.I.; AN Moldavskoj SSR, Kishinev

    1995-01-01

    Structure of complex compounds VO(2)(3) with 4-phyenylthiosemicarbaziddiacetic acid is determined through X-ray diffraction method. Monocrystal compounds are monoclinic, sp.gr. P2 1 /n (a=6.703(2), b=12.470(7), c=1695(6) A, γ=95.10(4) deg). The organic molecule in the complexes is expressed in form of twofold deprotonated tetradentate, ligand joining to metal according to the tripod type with application of donor atoms S, N, O, O and forming three metallocycles. The coordination surrounding of the central atom is supplemented by one oxygen vanadyl atom and one water molecule. 17 refs.; 4 figs.; 5 tabs

  10. The Gd14Ag51 structure type and its relation to some complex amalgam structures

    International Nuclear Information System (INIS)

    Tambornino, Frank; Sappl, Jonathan; Hoch, Constantin

    2015-01-01

    Highlights: • The Gd 14 Ag 51 structure type has been revisited on the basis of single crystal diffraction data. • Symmetry analysis from electron density and TEM shows the space group P6/m to be true. • Gd 14 Ag 51 shows good metallic behaviour. • Structure relations to alkali, alkaline-earth and rare-earth metal amalgams can be established. • Complexity values for the RE 14 Ag 51 structure family were calculated. - Abstract: A plethora of binary and ternary intermetallic compounds has been assigned to the Gd 14 Ag 51 structure type, crystallising in the hexagonal system (space group P6/m, a = 1264.30(18) pm, c = 933.58(11) pm for Gd 14 Ag 51 ). Starting in the late 1960s, much work has been invested in the structural elucidation of these crystal structures. However, reliable single crystal data are scarce, and most structure type assignments have been performed merely on the basis of powder data. We have redetermined four representatives of the binary RE 14 Ag 51 structure type (RE = Y, Ce, Gd, Tb) with modern high-precision single crystal X-ray methods. The assignment of the Gd 14 Ag 51 structure type to space group P6/m was additionally verified by careful analysis of high resolution transmission electron micrographs. We emphasise the close relation of the Gd 14 Ag 51 structure type to the structures of some recently described amalgams of similar composition focussing on disorder phenomena and structural complexity. Furthermore, we provide detailed information on synthesis as well as electrical and magnetic properties for Gd 14 Ag 51 , the parent compound of this structure family

  11. Ion chromatographic determination of vanadium (4) and vanadium (5) in the form of EDTA complexes

    International Nuclear Information System (INIS)

    Komarova, T.V.; Obrezkov, O.N.; Shpigun, O.A.

    1991-01-01

    Ion chromatographic behaviour of V 4+ and V 5+ -EDTA complexes (1,2) and V 5+ -EDTA monoperoxo complexes (3) has been studied. The regularities of ion exchange are obeyed for 1 and 3 complexes. These complex anions are strongly retained on HIX-1 anion exchanger. The chromatographic characteristics of 2 change in time, therefore its determination is impossible under the conditions studied. A method has been developed of the simultaneous determination of V 4+ and V 5+ which is based on retarded formation of the V 5+ -EDTA monoperoxo complex in a system of V 4+ -EDTA - H 2 O 2

  12. The kinesin–tubulin complex: considerations in structural and functional complexity

    Directory of Open Access Journals (Sweden)

    Olmsted ZT

    2015-02-01

    Full Text Available Zachary T Olmsted, Andrew G Colliver, Janet L Paluh State University of New York Polytechnic Institute, Colleges of Nanoscale Science and Engineering, College of Nanoscale Science, Nanobioscience Constellation, Albany, NY, USA Abstract: The ability of cells to respond to external cues by appropriately manipulating their internal environment requires a dynamic microtubule cytoskeleton that is facilitated by associated kinesin motor interactions. The evolutionary adaptations of kinesins and tubulins when merged generate a highly adaptable communication and infrastructure cellular network that is important to understanding specialized cell functions, human disease, and disease therapies. Here, we review the state of the field in the complex relationship of kinesin–tubulin interactions. We propose 12 mechanistic specializations of kinesins. In one category, referred to as sortability, we describe how kinesin interactions with tubulin isoforms, isotypes, or posttranslationally modified tubulins contribute to diverse cellular roles. Fourteen kinesin families have previously been described. Here, we illustrate the great depth of functional complexity that is possible in members within a single kinesin family by mechanistic specialization through discussion of the well-studied Kinesin-14 family. This includes new roles of Kinesin-14 in regulating supramolecular structures such as the microtubule-organizing center γ-tubulin ring complex of centrosomes. We next explore the value of an improved mechanistic understanding of kinesin–tubulin interactions in regard to human development, disease mechanisms, and improving treatments that target kinesin–tubulin complexes. The ability to combine the current kinesin nomenclature along with a more precisely defined kinesin and tubulin molecular toolbox is needed to support more detailed exploration of kinesin–tubulin interaction mechanisms including functional uniqueness, redundancy, or adaptations to new

  13. Structural, theoretical and corrosion inhibition studies on some transition metal complexes derived from heterocyclic system

    Science.gov (United States)

    Gupta, Shraddha Rani; Mourya, Punita; Singh, M. M.; Singh, Vinod P.

    2017-06-01

    A Schiff base, (E)-N‧-((1H-indol-3-yl)methylene)-2-aminobenzohydrazide (Iabh) and its Mn(II), Co(II), Ni(II), Cu(II) and Zn(II) complexes have been synthesized. These compounds have been characterized by different physico-chemical and spectroscopic tools (UV-Vis, IR, NMR and ESI-Mass). The molecular structure of Iabh is determined by single crystal X-ray diffraction technique. The ligand Iabh displays E-configuration about the >Cdbnd N- bond. The structure of ligand is stabilized by intra-molecular H-bonding. In all the metal complexes the ligand coordinates through azomethine-N and carbonyl-O resulting a distorted octahedral geometry for Mn(II), Co(II) and Cu(II) complexes in which chloride ions occupy axial positions. Ni(II) and Zn(II) complexes, however, form 4-coordinate distorted square planer and tetrahedral geometry around metal ion, respectively. The structures of the complexes have been satisfactorily modeled by calculations based on density functional theory (DFT) and time dependent-DFT (TD-DFT). The corrosion inhibition study of the compounds have been performed against mild steel in 0.5 M H2SO4 solution at 298 K by using weight loss, potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). They show appreciable corrosion inhibition property.

  14. Microwave Spectrum and Structure of the Methane-Propane Complex

    Science.gov (United States)

    Peterson, Karen I.; Lin, Wei; Arsenault, Eric A.; Choi, Yoon Jeong; Novick, Stewart E.

    2017-06-01

    Methane is exceptional in its solid-phase orientational disorder that persists down to 24 K. Only below that temperature does the structure become partially ordered, and full crystallinity requires even lower temperatures and high pressures. Not surprisingly, methane appears to freely rotate in most van der Waals complexes, although two notable exceptions are CH_4-HF and CH_4-C_5H_5N. Of interest to us is how alkane interactions affect the methane rotation. Except for CH_4-CH_4, rotationally-resolved spectra of alkane-alkane complexes have not been studied. To fill this void, we present the microwave spectrum of CH_4-C_3H_8 which is the smallest alkane complex with a practical dipole moment. The microwave spectrum of CH_4-C_3H_8 was measured using the Fourier Transform microwave spectrometer at Wesleyan University. In the region between 7100 and 25300 MHz, we observed approximately 70 transitions that could plausibly be attributed to the CH_4-C_3H_8 complex (requiring high power and the proper mixture of gases). Of these, 16 were assigned to the A-state (lowest internal rotor state of methane) and four to the F-state. The A-state transitions were fitted with a Watson Hamiltonian using nine spectroscopic constants of which A = 7553.8144(97) MHz, B = 2483.9183(35) MHz, and C = 2041.8630(21) MHz. The A rotational constant is only 1.5 MHz higher than that of Ar-C_3H_8 and, since the a-axis of the complex passes approximately through the centers of mass of the subunits, this indicates a similar relative orientation. Thus, we find that the CH_4 is located above the plane of the propane. The center-of-mass separation of the subunits in CH_4-C_3H_8 is calculated to be 3.993 Å, 0.16 Å longer than the Ar-C_3H_8 distance of 3.825 Å, a reasonable difference considering the larger van der Waals radius of CH_4. The four F-state lines, which were about twice as strong as the A-state lines, could be fitted to A, B, and C rotational constants, and further analysis is in progress.

  15. Electronic structure of Ni-- and Ni2--ethylene cluster complexes

    International Nuclear Information System (INIS)

    Basch, H.; Newton, M.D.; Moskowitz, J.W.

    1978-01-01

    The electronic structure of metal cluster--ethylene complexes has been investigated by carrying out ab initio bonding pair-correlated, self-consistent field, and configuration interaction (CI) calculations on the NiC 2 H 4 and Ni 2 C 2 H 4 species. The π-NiC 2 H 4 and π-Ni 2 C 2 H 4 cluster complexes are found to be bound, the former only with CI, while disigma-Ni 2 C 2 H 4 has only a repulsive Ni 2 --C 2 H 4 ground state potential curve. The bonding in the π-type cluster complexes can be described as follows: The metal atom configuration is 3d 9 4s 1 with the 4s hybridized (by the metal 4p) away from the ethylene molecule, thereby allowing the π orbital to form a dative sigma bond with the metal atom. The bonding interaction is promoted by the presence of a second nickel atom behind the first one, leading to a 4s orbital electron deficiency of the bonded nickel atom and thus making this nickel atom a better electron acceptor. Back donation from the occupied metal 3d into the ethylene π* molecular orbital also takes place to some extent, and thus both features of the classical Dewar--Chatt--Duncanson model are observed. The π-Ni 2 C 2 H 4 species is analyzed in terms of the addition of a bare nickel atom to a π-NiC 2 H 4 cluster complex, with concomitant stabilization of the orbitals of the bonded nickel atom. A study of the excited electronic states of π-NiC 2 H 4 shows that low-lying 4s→π* and 3d→π* (M→L) charge transfer transitions are predicted. The former is not observed experimentally, probably due to the diffuse nature of the 4s orbital. The relationship between small cluster--ethylene complex systems and ethylene chemisorption on a nickel metal surface is discussed

  16. Determining cardiac vagal threshold from short term heart rate complexity

    Directory of Open Access Journals (Sweden)

    Hamdan Rami Abou

    2016-09-01

    Full Text Available Evaluating individual aerobic exercise capacity is fundamental in sports and exercise medicine but associated with organizational and instrumental effort. Here, we extract an index related to common performance markers, the aerobic and anaerobic thresholds enabling the estimation of exercise capacity from a conventional sports watch supporting beatwise heart rate tracking. Therefore, cardiac vagal threshold (CVT was determined in 19 male subjects performing an incremental maximum exercise test. CVT varied around the anaerobic threshold AnT with mean deviation of 7.9 ± 17.7 W. A high correspondence of the two thresholds was indicated by Bland-Altman plots with limits of agreement −27.5 W and 43.4 W. Additionally, CVT was strongly correlated AnT (rp = 0.86, p < 0.001 and reproduced this marker well (rc = 0.81. We conclude, that cardiac vagal threshold derived from compression entropy time course can be useful to assess physical fitness in an uncomplicated way.

  17. Rapid and reliable protein structure determination via chemical shift threading.

    Science.gov (United States)

    Hafsa, Noor E; Berjanskii, Mark V; Arndt, David; Wishart, David S

    2018-01-01

    Protein structure determination using nuclear magnetic resonance (NMR) spectroscopy can be both time-consuming and labor intensive. Here we demonstrate how chemical shift threading can permit rapid, robust, and accurate protein structure determination using only chemical shift data. Threading is a relatively old bioinformatics technique that uses a combination of sequence information and predicted (or experimentally acquired) low-resolution structural data to generate high-resolution 3D protein structures. The key motivations behind using NMR chemical shifts for protein threading lie in the fact that they are easy to measure, they are available prior to 3D structure determination, and they contain vital structural information. The method we have developed uses not only sequence and chemical shift similarity but also chemical shift-derived secondary structure, shift-derived super-secondary structure, and shift-derived accessible surface area to generate a high quality protein structure regardless of the sequence similarity (or lack thereof) to a known structure already in the PDB. The method (called E-Thrifty) was found to be very fast (often chemical shift refinement, these results suggest that protein structure determination, using only NMR chemical shifts, is becoming increasingly practical and reliable. E-Thrifty is available as a web server at http://ethrifty.ca .

  18. The structural basis of Arf effector specificity: the crystal structure of ARF6 in a complex with JIP4.

    Science.gov (United States)

    Isabet, Tatiana; Montagnac, Guillaume; Regazzoni, Karine; Raynal, Bertrand; El Khadali, Fatima; England, Patrick; Franco, Michel; Chavrier, Philippe; Houdusse, Anne; Ménétrey, Julie

    2009-09-16

    The JNK-interacting proteins, JIP3 and JIP4, are specific effectors of the small GTP-binding protein ARF6. The interaction of ARF6-GTP with the second leucine zipper (LZII) domains of JIP3/JIP4 regulates the binding of JIPs to kinesin-1 and dynactin. Here, we report the crystal structure of ARF6-GTP bound to the JIP4-LZII at 1.9 A resolution. The complex is a heterotetramer with dyad symmetry arranged in an ARF6-(JIP4)(2)-ARF6 configuration. Comparison of the ARF6-JIP4 interface with the equivalent region of ARF1 shows the structural basis of JIP4's specificity for ARF6. Using site-directed mutagenesis and surface plasmon resonance, we further show that non-conserved residues at the switch region borders are the key structural determinants of JIP4 specificity. A structure-derived model of the association of the ARF6-JIP3/JIP4 complex with membranes shows that the JIP4-LZII coiled-coil should lie along the membrane to prevent steric hindrances, resulting in only one ARF6 molecule bound. Such a heterotrimeric complex gives insights to better understand the ARF6-mediated motor switch regulatory function.

  19. Structure of some complex halides of uranium(III)

    International Nuclear Information System (INIS)

    Volkov, V.A.; Suglobova, I.G.; Chirkst, D.E.

    1987-01-01

    Polycrystals of some halide complexes of uranium(III) were obtained and investigated by x-ray diffraction. The M 2 UCl 5 compounds (M = K, Rb) are isostructural with K 2 PrCl 5 ; RbU 2 Cl 7 is of the same type as RbDy 2 Cl 7 or KDy 2 Cl 7 . The coordination number of the uranium is 7. The M 2 UBr 5 compounds (M = K-Cs) are isostructural with Cs 2 DyCl 5 , and the coordination number of the uranium is 6. Rb 2 NaUCl 6 is a 12L-hexagonal polytype, the structural analog of Cs 2 NaCrF 6 . The most characteristic coordination number of uranium in the UHal 3 -MHal systems is 8 for Hal = F, 7 for Hal = Cl, and 6 for Hal = Br

  20. Nonlinear eigen-mode structures in complex astroclouds

    International Nuclear Information System (INIS)

    Karmakar, P K; Haloi, A

    2017-01-01

    The evolutionary dynamics of strongly nonlinear waves (of arbitrary amplitude) in an inhomogeneous complex astrophysical viscous cloud is investigated without recourse to any kind of swindle. It consists of warm lighter electrons and ions (Boltzmanian); and cold massive bi-polar dust grains (inertial fluids) alongside vigorous neutral dynamics in quasi-neural hydrodynamic equilibrium. Application of the Sagdeev pseudo-potential method transforms the analytic model into a conjugated pair of intermixed non-integrable energy integral laws. A natural excitation of electrostatic quasi-monotonic compressive dispersive shock-like eigen-modes is numerically demonstrated. In contrast, the self-gravitational waves grow purely as non-monotonic compressive oscillatory shock-like structures. The unique features of both the distinct classes are depicted. Their non-trivial significance in the astro-context is emphasized. (paper)

  1. Nonlinear eigen-mode structures in complex astroclouds

    Science.gov (United States)

    Karmakar, P. K.; Haloi, A.

    2017-05-01

    The evolutionary dynamics of strongly nonlinear waves (of arbitrary amplitude) in an inhomogeneous complex astrophysical viscous cloud is investigated without recourse to any kind of swindle. It consists of warm lighter electrons and ions (Boltzmanian); and cold massive bi-polar dust grains (inertial fluids) alongside vigorous neutral dynamics in quasi-neural hydrodynamic equilibrium. Application of the Sagdeev pseudo-potential method transforms the analytic model into a conjugated pair of intermixed non-integrable energy integral laws. A natural excitation of electrostatic quasi-monotonic compressive dispersive shock-like eigen-modes is numerically demonstrated. In contrast, the self-gravitational waves grow purely as non-monotonic compressive oscillatory shock-like structures. The unique features of both the distinct classes are depicted. Their non-trivial significance in the astro-context is emphasized.

  2. Decentralization of Decision Authority in Complex Task Structures DRUID

    DEFF Research Database (Denmark)

    Dobrajska, Magdalena; Billinger, Stephan; Karim, Samina

    -relevant knowledge, the matching of required knowledge and manager?s expertise, and information processing intensity affect (a) the occurrence of delegation, and (b), if delegation occurs, how far down the organizational hierarchy authority is delegated. We discuss how these findings complement existing theories......We investigate tradeoffs associated with delegating authority over multiple interrelated decisions in a complex task structure. The empirical setting is a business process of a global Fortune 50 firm. The firm decentralized its organization and redefined decision authority across organizational...... hierarchies between 2008 and 2011. We employ regression analysis of micro-level data on the organization design of 761 decision tasks and we investigate the allocation of decision authority at the level of all observable individual decision tasks. Our findings show how the specialization of decision...

  3. Solving structures of protein complexes by molecular replacement with Phaser

    International Nuclear Information System (INIS)

    McCoy, Airlie J.

    2006-01-01

    Four case studies in using maximum-likelihood molecular replacement, as implemented in the program Phaser, to solve structures of protein complexes are described. Molecular replacement (MR) generally becomes more difficult as the number of components in the asymmetric unit requiring separate MR models (i.e. the dimensionality of the search) increases. When the proportion of the total scattering contributed by each search component is small, the signal in the search for each component in isolation is weak or non-existent. Maximum-likelihood MR functions enable complex asymmetric units to be built up from individual components with a ‘tree search with pruning’ approach. This method, as implemented in the automated search procedure of the program Phaser, has been very successful in solving many previously intractable MR problems. However, there are a number of cases in which the automated search procedure of Phaser is suboptimal or encounters difficulties. These include cases where there are a large number of copies of the same component in the asymmetric unit or where the components of the asymmetric unit have greatly varying B factors. Two case studies are presented to illustrate how Phaser can be used to best advantage in the standard ‘automated MR’ mode and two case studies are used to show how to modify the automated search strategy for problematic cases

  4. De novo protein structure determination using sparse NMR data

    International Nuclear Information System (INIS)

    Bowers, Peter M.; Strauss, Charlie E.M.; Baker, David

    2000-01-01

    We describe a method for generating moderate to high-resolution protein structures using limited NMR data combined with the ab initio protein structure prediction method Rosetta. Peptide fragments are selected from proteins of known structure based on sequence similarity and consistency with chemical shift and NOE data. Models are built from these fragments by minimizing an energy function that favors hydrophobic burial, strand pairing, and satisfaction of NOE constraints. Models generated using this procedure with ∼1 NOE constraint per residue are in some cases closer to the corresponding X-ray structures than the published NMR solution structures. The method requires only the sparse constraints available during initial stages of NMR structure determination, and thus holds promise for increasing the speed with which protein solution structures can be determined

  5. Structural studies of complex carbohydrates of plant cell walls. Progress report, June 15, 1992--June 14, 1993

    Energy Technology Data Exchange (ETDEWEB)

    Darvill, A.G.

    1994-10-01

    This report contains the abstracts of fourteen papers published, in press, or in preparation reporting on research activities to investigate the structure, as well as the function of cell walls in plants. This document also contains research on methods to determine the structure of complex carbohydrates of the cell walls.

  6. Synchronization in complex networks with a modular structure.

    Science.gov (United States)

    Park, Kwangho; Lai, Ying-Cheng; Gupte, Saurabh; Kim, Jong-Won

    2006-03-01

    Networks with a community (or modular) structure arise in social and biological sciences. In such a network individuals tend to form local communities, each having dense internal connections. The linkage among the communities is, however, much more sparse. The dynamics on modular networks, for instance synchronization, may be of great social or biological interest. (Here by synchronization we mean some synchronous behavior among the nodes in the network, not, for example, partially synchronous behavior in the network or the synchronizability of the network with some external dynamics.) By using a recent theoretical framework, the master-stability approach originally introduced by Pecora and Carroll in the context of synchronization in coupled nonlinear oscillators, we address synchronization in complex modular networks. We use a prototype model and develop scaling relations for the network synchronizability with respect to variations of some key network structural parameters. Our results indicate that random, long-range links among distant modules is the key to synchronization. As an application we suggest a viable strategy to achieve synchronous behavior in social networks.

  7. Thermal properties of composite materials with a complex fractal structure

    International Nuclear Information System (INIS)

    Cervantes-Álvarez, F; Reyes-Salgado, J J; Dossetti, V; Carrillo, J L

    2014-01-01

    In this work, we report the thermal characterization of platelike composite samples made of polyester resin and magnetite inclusions. By means of photoacoustic spectroscopy and thermal relaxation, the thermal diffusivity, conductivity and volumetric heat capacity of the samples were experimentally measured. The volume fraction of the inclusions was systematically varied in order to study the changes in the effective thermal conductivity of the composites. For some samples, a static magnetic field was applied during the polymerization process, resulting in anisotropic inclusion distributions. Our results show a decrease in the thermal conductivity of some of the anisotropic samples, compared to the isotropic randomly distributed ones. Our analysis indicates that the development of elongated inclusion structures leads to the formation of magnetite and resin domains, causing this effect. We correlate the complexity of the inclusion structure with the observed thermal response through a multifractal and lacunarity analysis. All the experimental data are contrasted with the well known Maxwell–Garnett effective media approximation for composite materials. (paper)

  8. Determination of the dissociation constants of some organic complexing agents and stability constants of their uranyl complexes by spectrophotometry

    International Nuclear Information System (INIS)

    1989-01-01

    The dissociation constants of the weak acids derived from quinizarin (1,4-dihydroxy anthraquinone); QMF (2-(2-fury l methyl)), QMPH (2-(2-phenyl methyl)) and QMN (2-(2-naphthyl methyl)) quinizarin were determined. The stability constants of uranyl complexes with the above mentioned ligands were investigated by: 1. The molar-ratio method. 2. Computer program

  9. Cryo-EM Structure Determination Using Segmented Helical Image Reconstruction.

    Science.gov (United States)

    Fromm, S A; Sachse, C

    2016-01-01

    Treating helices as single-particle-like segments followed by helical image reconstruction has become the method of choice for high-resolution structure determination of well-ordered helical viruses as well as flexible filaments. In this review, we will illustrate how the combination of latest hardware developments with optimized image processing routines have led to a series of near-atomic resolution structures of helical assemblies. Originally, the treatment of helices as a sequence of segments followed by Fourier-Bessel reconstruction revealed the potential to determine near-atomic resolution structures from helical specimens. In the meantime, real-space image processing of helices in a stack of single particles was developed and enabled the structure determination of specimens that resisted classical Fourier helical reconstruction and also facilitated high-resolution structure determination. Despite the progress in real-space analysis, the combination of Fourier and real-space processing is still commonly used to better estimate the symmetry parameters as the imposition of the correct helical symmetry is essential for high-resolution structure determination. Recent hardware advancement by the introduction of direct electron detectors has significantly enhanced the image quality and together with improved image processing procedures has made segmented helical reconstruction a very productive cryo-EM structure determination method. © 2016 Elsevier Inc. All rights reserved.

  10. Structural insights into SUN-KASH complexes across the nuclear envelope

    Institute of Scientific and Technical Information of China (English)

    Wenjia Wang; Zhaocai Zhou; Zhubing Shi; Shi Jiao; Cuicui Chen; Huizhen Wang; Guoguang Liu; Qiang Wang; Yun Zhao; Mark I Greene

    2012-01-01

    Linker of the nucleoskeleton and the cytoskeleton (LINC) complexes are composed of SUN and KASH domaincontaining proteins and bridge the inner and outer membranes of the nuclear envelope.LINC complexes play critical roles in nuclear positioning,cell polarization and cellular stiffness.Previously,we reported the homotrimeric structure of human SUN2.We have now determined the crystal structure of the human SUN2-KASH complex.In the complex structure,the SUN domain homotrimer binds to three independent "hook"-like KASH peptides.The overall conformation of the SUN domain in the complex closely resembles the SUN domain in its apo state.A major conformational change involves the AA'-loop of KASH-bound SUN domain,which rearranges to form a mini β-sheet that interacts with the KASH peptide.The PPPT motif of the KASH domain fits tightly into a hydrophobic pocket on the homotrimeric interface of the SUN domain,which we termed the BI-pocket.Moreover,two adjacent protomers of the SUN domain homotrimer sandwich the KASH domain by hydrophobic interaction and hydrogen bonding.Mutations of these binding sites disrupt or reduce the association between the SUN and KASH domains in vitro.In addition,transfection of wild-type,but not mutant,SUN2 promotes cell migration in Ovcar-3 cells.These results provide a structural model of the LINC complex,which is essential for additional study of the physical and functional coupling between the cytoplasm and the nucleoplasm.

  11. Nano-Ag complexes prepared by γ-radiolysis and their structures and physical properties

    International Nuclear Information System (INIS)

    Kim, Hwa-Jung; Choi, Seong-Ho; Park, Hae-Jun

    2012-01-01

    In this study, nano-silver (nano-Ag) complexes showing different properties have been synthesized as follows. Polypyrrolidone (PVP)-stabilized silver colloids (NAg), nano-Ag bound to silica (SiO 2 ) (NSS), and nano-Ag bound to a complex of SiO 2 and polyaniline (PANI) (NSSPAI) were prepared via γ-irradiation at room temperature. NAg and NSS used PVP as a colloidal stabilizer, while NSSPAI did not use PVP as a colloidal stabilizer. Interesting bonding properties occurred in the nano-Ag complex and anticipated structural changes were clearly shown through a surface analysis of x-ray photoelectron spectroscopy (XPS). The morphologies by field emission-scanning electron microscopy (FE-SEM) analysis showed that nano-Ag complexes have various particle sizes ranging from 10 to 30 nm. NSS (average, 10 nm) and NSSPAI (average, 30 nm) showed a uniformly spherical shape and size, while NAg did not. From the reflection peaks in the x-ray diffraction (XRD) patterns, surface crystallinity of the nano-Ag complexes was indicated to be in the same degree as that of NSSPAI>NSS>NAg. Also, in the contact angle (CA) determination, surface hydrophobicity of NSSPAI was stronger than those of NSS and NAg, relatively. The different nano-Ag complexes prepared by γ-irradiation can be applicable in various industry fields due to the increase in specific property. - Highlights: ► Nano-Ag complexes showing different properties have been synthesized via γ-irradiation. ► Nano-Ag colloid (NAg), nano-Ag bound to SiO 2 (NSS), nano-Ag bound to SiO 2 and PANI complex (NSSPAI). ► Nano-Ag complexes were the same based on Ag metal. ► Results clearly showed fascinating/different physical properties. ► Different nano-Ag complexes can be applicable in various industry fields.

  12. Type of disturbance and ecological history determine structural stability.

    NARCIS (Netherlands)

    van der Wurff, A.W.G.; Kools, S.A.E.; Boivin, M.E.; van den Brink, P.J.; van den Megen, H.H.M.; Riksen, J.A.G.; Doroszuk, A.; Kammenga, J.E.

    2007-01-01

    This study aims to reveal whether complexity, namely, community and trophic structure, of chronically stressed soil systems is at increased risk or remains stable when confronted with a subsequent disturbance. Therefore, we focused on a grassland with a history of four centuries of patchy

  13. Type of disturbance and ecological history determine structural stability

    NARCIS (Netherlands)

    Wurff, van der A.W.G.; Kools, S.A.E.; Boivin, M.E.Y.; Brink, van den P.J.; Megen, van H.H.B.; Riksen, J.A.G.; Doroszuk, A.; Kammenga, J.E.

    2007-01-01

    This study aims to reveal whether complexity, namely, community and trophic structure, of chronically stressed soil systems is at increased risk or remains stable when confronted with a subsequent disturbance. Therefore, we focused on a grassland with a history of four centuries of patchy

  14. The determination of the in situ structure by nuclear spin contrast variation

    Energy Technology Data Exchange (ETDEWEB)

    Stuhrmann, H.B. [GKSS Forschungszentrum, Geesthacht (Germany); Nierhaus, K.H. [Max-Planch-Institut fuer Molekulare Genetik, Berlin (Germany)

    1994-12-31

    Polarized neutron scattering from polarized nuclear spins in hydrogenous substances opens a new way of contrast variation. The enhanced contrast due to proton spin polarization was used for the in situ structure determination of tRNA of the functional complex of the E.coli ribosome.

  15. The determination of the in situ structure by nuclear spin contrast variation

    International Nuclear Information System (INIS)

    Stuhrmann, H.B.; Nierhaus, K.H.

    1994-01-01

    Polarized neutron scattering from polarized nuclear spins in hydrogenous substances opens a new way of contrast variation. The enhanced contrast due to proton spin polarization was used for the in situ structure determination of tRNA of the functional complex of the E.coli ribosome

  16. X-ray absorption near edge structure (XANES) study of some hydroxamic mixed ligand copper complexes

    International Nuclear Information System (INIS)

    Mishra, A; Parsai, N; Shrivastava, B D; Soni, N

    2012-01-01

    With the advent of modern bright synchrotron radiation sources, X-ray absorption spectra has emerged as a powerful technique for local structure determination, which can be applied to any type of material. The X-ray absorption measurements of four hydroxamic mixed ligand copper complexes have been performed at the recently developed BL-8 Dispersive EXAFS beamline at 2.5 GeV Indus-2 synchrotron at RRCAT, Indore, India. The X-ray absorption near edge structure (XANES) data obtained has been processed using data analysis program Athena. The energies of the K absorption edge, chemical shifts, edge-widths, shifts of the principal absorption maximum in the complexes have been determined. The values of the chemical shift suggest that copper is in oxidation state +2 in all of the complexes. The chemical shift data has been utilized to estimate effective nuclear charge on copper atom. The order of the chemical shifts has been correlated to the relative ionic character of the bonding in these complexes.

  17. Determinants of capital structure and financial crisis impact: evidence

    OpenAIRE

    Proença, Pedro Miguel Correia

    2012-01-01

    Mestrado em contabilidade The objectives of this empirical work are to investigate the determinants of Portuguese SMEs capital structure, evaluate whether and how the impacts of those determinants affect the debt ratios and examine the effects of financial crisis and industry on Portuguese SMEs capital structure. The sample used considers the period 2007-2010, resulting in 12.857 Portugues e SMEs per year observations. R...

  18. Influence of the Hydrophobicity of Polyelectrolytes on Polyelectrolyte Complex Formation and Complex Particle Structure and Shape

    Directory of Open Access Journals (Sweden)

    Gudrun Petzold

    2011-08-01

    Full Text Available Polyelectrolyte complexes (PECs were prepared by structural uniform and strongly charged cationic and anionic modified alternating maleic anhydride copolymers. The hydrophobicity of the polyelectrolytes was changed by the comonomers (ethylene, isobutylene and styrene. Additionally, the n−/n+ ratio of the molar charges of the polyelectrolytes and the procedure of formation were varied. The colloidal stability of the systems and the size, shape, and structure of the PEC particles were investigated by turbidimetry, dynamic light scattering (DLS and atomic force microscopy (AFM. Dynamic light scattering indicates that beside large PEC particle aggregates distinct smaller particles were formed by the copolymers which have the highest hydrophobicity (styrene. These findings could be proved by AFM. Fractal dimension (D, root mean square (RMS roughness and the surface profiles of the PEC particles adsorbed on mica allow the following conclusions: the higher the hydrophobicity of the polyelectrolytes, the broader is the particle size distribution and the minor is the swelling of the PEC particles. Hence, the most compact particles are formed with the very hydrophobic copolymer.

  19. Mechanochemical Synthesis and Crystal Structure of the Lidocaine-Phloroglucinol Hydrate 1:1:1 Complex

    Directory of Open Access Journals (Sweden)

    Nancy Evelyn Magaña-Vergara

    2018-03-01

    Full Text Available Molecular complexation is a strategy used to modify the physicochemical or biopharmaceutical properties of an active pharmaceutical ingredient. Solvent assisted grinding is a common method used to obtain solid complexes in the form of cocrystals. Lidocaine is a drug used as an anesthetic and for the treatment of chronic pain, which bears in its chemical structure an amide functional group able to form hydrogen bonds. Polyphenols are used as cocrystal coformers due to their ability to form O–H···X (X = O, N hydrogen bond interactions. The objective of this study was to exploit the ability of phloroglucinol to form molecular complexes with lidocaine by liquid assisted grinding. The formation of the complex was confirmed by the shift of the O–H and C=O stretching bands in the IR spectra of the polycrystalline ground powders, suggesting the formation of O–H···O=C hydrogen bonds. Hydration of the complexes also was confirmed by IR spectroscopy and by powder X-ray diffraction. The molecular structure was determined by single crystal X-ray diffraction.

  20. Testing the effect of habitat structure and complexity on nekton assemblages using experimental oyster reefs

    Science.gov (United States)

    Humphries, Austin T.; LaPeyre, Megan K.; Kimball, Matthew E.; Rozas, Lawrence P.

    2011-01-01

    Structurally complex habitats are often associated with more diverse and abundant species assemblages in both aquatic and terrestrial ecosystems. Biogenic reefs formed by the eastern oyster (Crassostrea virginica) are complex in nature and are recognized for their potential habitat value in estuarine systems along the US Atlantic and Gulf of Mexico coasts. Few studies, however, have examined the response of nekton to structural complexity within oyster reefs. We used a quantitative sampling technique to examine how the presence and complexity of experimental oyster reefs influence the abundance, biomass, and distribution of nekton by sampling reefs 4 months and 16 months post-construction. Experimental oyster reefs were colonized immediately by resident fishes and decapod crustaceans, and reefs supported a distinct nekton assemblage compared to mud-bottom habitat. Neither increased reef complexity, nor age of the experimental reef resulted in further changes in nekton assemblages or increases in nekton abundance or diversity. The presence of oyster reefs per se was the most important factor determining nekton usage.

  1. Thermodynamics and Structure of Actinide(IV) Complexes with Nitrilotriacetic Acid

    Energy Technology Data Exchange (ETDEWEB)

    Bonin, L.; Guillaumont, D.; Jeanson, A.; Den Auwer, C.; Moisy, Ph. [CEA Marcoule, DEN, DRCP, SCPS, F-30207 Bagnols Sur Ceze (France); Grigoriev, M. [RAS, AN Frumkin Inst Phys Chem and Electrochem, Moscow 119991 (Russian Federation); Berthet, J.C. [CEA Saclay, DSM, IRAMIS, URA 331, Serv Chim Mol, CNRS, F-91191 Gif Sur Yvette (France); Hennig, C.; Scheinost, A. [Forschungszentrum Dresden Rossendorf, Inst Radiochem, D-01314 Dresden (Germany)

    2009-05-15

    Nitrilotriacetic acid, commonly known as NITA (N(CH{sub 2}CO{sub 2}H){sub 3}), can be considered a representative of the polyamino-carboxylic family. The results presented in this paper describe the thermodynamical complexation and structural investigation of An(IV) complexes with NTA in aqueous solution. In the first part, the stability constants of the An(IV) complexes (An = Pu, Np, U, and Th) have been determined by spectrophotometry. In the second part, the coordination spheres of the actinide cation in these complexes have been described using extended X-ray absorption fine structure spectroscopy and compared to the solid-state structure of (Hpy){sub 2}[U(NTA){sub 2}].H{sub 2}O. These data are further compared to quantum chemical calculations, and their evolution across the actinide series is discussed. In particular, an interpretation of the role of the nitrogen atom in the coordination mode is proposed. These results are considered to be model behavior of polyamino-carboxylic ligands such as diethylenetriamine pentaacetic acid, which is nowadays the best candidate for a chelating agent in the framework of actinide decorporation for the human body. (authors)

  2. Transaction cost determinants of credit governance structures of ...

    African Journals Online (AJOL)

    This paper explores transaction cost determinants of credit governance structures (CGS) of commercial banks in Tanzania. Descriptive statistics, linear regression model, binary and multinomial logistic regression models were employed for analysis. Findings revealed four modes of credit governance structures that are ...

  3. The Determinants of Capital Structure: Some Evidence from Banks

    OpenAIRE

    Heider, Florian; Gropp, Reint

    2008-01-01

    This paper documents that standard cross-sectional determinants of firm leverage also apply to the capital structure of large banks in the United States and Europe. We find a remarkable consistency in sign, significance and economic magnitude. Like non-financial firms, banks appear to have stable capital structures at levels that are specific to each individual bank. The results suggest that capital requirements may only be of second-order importance for banks’ capital structures and confirm ...

  4. Leveraging structure determination with fragment screening for infectious disease drug targets: MECP synthase from Burkholderia pseudomallei

    Energy Technology Data Exchange (ETDEWEB)

    Begley, Darren W.; Hartley, Robert C.; Davies, Douglas R.; Edwards, Thomas E.; Leonard, Jess T.; Abendroth, Jan; Burris, Courtney A.; Bhandari, Janhavi; Myler, Peter J.; Staker, Bart L.; Stewart, Lance J. (UWASH); (Emerald)

    2011-09-28

    As part of the Seattle Structural Genomics Center for Infectious Disease, we seek to enhance structural genomics with ligand-bound structure data which can serve as a blueprint for structure-based drug design. We have adapted fragment-based screening methods to our structural genomics pipeline to generate multiple ligand-bound structures of high priority drug targets from pathogenic organisms. In this study, we report fragment screening methods and structure determination results for 2C-methyl-D-erythritol-2,4-cyclo-diphosphate (MECP) synthase from Burkholderia pseudomallei, the gram-negative bacterium which causes melioidosis. Screening by nuclear magnetic resonance spectroscopy as well as crystal soaking followed by X-ray diffraction led to the identification of several small molecules which bind this enzyme in a critical metabolic pathway. A series of complex structures obtained with screening hits reveal distinct binding pockets and a range of small molecules which form complexes with the target. Additional soaks with these compounds further demonstrate a subset of fragments to only bind the protein when present in specific combinations. This ensemble of fragment-bound complexes illuminates several characteristics of MECP synthase, including a previously unknown binding surface external to the catalytic active site. These ligand-bound structures now serve to guide medicinal chemists and structural biologists in rational design of novel inhibitors for this enzyme.

  5. Structure of the quaternary complex between SRP, SR, and translocon bound to the translating ribosome.

    Science.gov (United States)

    Jomaa, Ahmad; Fu, Yu-Hsien Hwang; Boehringer, Daniel; Leibundgut, Marc; Shan, Shu-Ou; Ban, Nenad

    2017-05-19

    During co-translational protein targeting, the signal recognition particle (SRP) binds to the translating ribosome displaying the signal sequence to deliver it to the SRP receptor (SR) on the membrane, where the signal peptide is transferred to the translocon. Using electron cryo-microscopy, we have determined the structure of a quaternary complex of the translating Escherichia coli ribosome, the SRP-SR in the 'activated' state and the translocon. Our structure, supported by biochemical experiments, reveals that the SRP RNA adopts a kinked and untwisted conformation to allow repositioning of the 'activated' SRP-SR complex on the ribosome. In addition, we observe the translocon positioned through interactions with the SR in the vicinity of the ribosome exit tunnel where the signal sequence is extending beyond its hydrophobic binding groove of the SRP M domain towards the translocon. Our study provides new insights into the mechanism of signal sequence transfer from the SRP to the translocon.

  6. Labor Market Structure and Salary Determination among Professional Basketball Players.

    Science.gov (United States)

    Wallace, Michael

    1988-01-01

    The author investigates the labor market structure and determinants of salaries for professional basketball players. An expanded version of the resource perspective is used. A three-tiered model of labor market segmentation is revealed for professional basketball players, but other variables also are important in salary determination. (Author/CH)

  7. Denotational, Causal, and Operational Determinism in Event Structures

    NARCIS (Netherlands)

    Rensink, Arend; Kirchner, H.

    1996-01-01

    Determinism of labelled transition systems and trees is a concept of theoretical and practical importance. We study its generalisation to event structures. It turns out that the result depends on what characterising property of tree determinism one sets out to generalise. We present three distinct

  8. Denotational, Causal, and Operational Determinism in Event Structures

    NARCIS (Netherlands)

    Rensink, Arend

    Determinism is a theoretically and practically important concept in labelled transition systems and trees. We study its generalisation to event structures. It turns out that the result depends on what characterising property of tree determinism one sets out to generalise. We present three distinct

  9. Structural insights into the mycobacteria transcription initiation complex from analysis of X-ray crystal structures

    Energy Technology Data Exchange (ETDEWEB)

    Hubin, Elizabeth A.; Lilic, Mirjana; Darst, Seth A.; Campbell, Elizabeth A.

    2017-07-13

    The mycobacteria RNA polymerase (RNAP) is a target for antimicrobials against tuberculosis, motivating structure/function studies. Here we report a 3.2 Å-resolution crystal structure of a Mycobacterium smegmatis (Msm) open promoter complex (RPo), along with structural analysis of the Msm RPo and a previously reported 2.76 Å-resolution crystal structure of an Msm transcription initiation complex with a promoter DNA fragment. We observe the interaction of the Msm RNAP α-subunit C-terminal domain (αCTD) with DNA, and we provide evidence that the αCTD may play a role in Mtb transcription regulation. Our results reveal the structure of an Actinobacteria-unique insert of the RNAP β' subunit. Finally, our analysis reveals the disposition of the N-terminal segment of Msm σA, which may comprise an intrinsically disordered protein domain unique to mycobacteria. The clade-specific features of the mycobacteria RNAP provide clues to the profound instability of mycobacteria RPo compared with E. coli.

  10. The complex planetary synchronization structure of the solar system

    Science.gov (United States)

    Scafetta, N.

    2014-01-01

    The complex planetary synchronization structure of the solar system, which since Pythagoras of Samos (ca. 570-495 BC) is known as the music of the spheres, is briefly reviewed from the Renaissance up to contemporary research. Copernicus' heliocentric model from 1543 suggested that the planets of our solar system form a kind of mutually ordered and quasi-synchronized system. From 1596 to 1619 Kepler formulated preliminary mathematical relations of approximate commensurabilities among the planets, which were later reformulated in the Titius-Bode rule (1766-1772), which successfully predicted the orbital position of Ceres and Uranus. Following the discovery of the ~ 11 yr sunspot cycle, in 1859 Wolf suggested that the observed solar variability could be approximately synchronized with the orbital movements of Venus, Earth, Jupiter and Saturn. Modern research has further confirmed that (1) the planetary orbital periods can be approximately deduced from a simple system of resonant frequencies; (2) the solar system oscillates with a specific set of gravitational frequencies, and many of them (e.g., within the range between 3 yr and 100 yr) can be approximately constructed as harmonics of a base period of ~ 178.38 yr; and (3) solar and climate records are also characterized by planetary harmonics from the monthly to the millennial timescales. This short review concludes with an emphasis on the contribution of the author's research on the empirical evidences and physical modeling of both solar and climate variability based on astronomical harmonics. The general conclusion is that the solar system works as a resonator characterized by a specific harmonic planetary structure that also synchronizes the Sun's activity and the Earth's climate. The special issue Pattern in solar variability, their planetary origin and terrestrial impacts (Mörner et al., 2013) further develops the ideas about the planetary-solar-terrestrial interaction with the personal contribution of 10

  11. Structural characterization of core-bradavidin in complex with biotin

    Science.gov (United States)

    Agrawal, Nitin; Määttä, Juha A. E.; Kulomaa, Markku S.; Hytönen, Vesa P.; Johnson, Mark S.; Airenne, Tomi T.

    2017-01-01

    Bradavidin is a tetrameric biotin-binding protein similar to chicken avidin and bacterial streptavidin, and was originally cloned from the nitrogen-fixing bacteria Bradyrhizobium diazoefficiens. We have previously reported the crystal structure of the full-length, wild-type (wt) bradavidin with 138 amino acids, where the C-terminal residues Gly129-Lys138 (“Brad-tag”) act as an intrinsic ligand (i.e. Gly129-Lys138 bind into the biotin-binding site of an adjacent subunit within the same tetramer) and has potential as an affinity tag for biotechnological purposes. Here, the X-ray structure of core-bradavidin lacking the C-terminal residues Gly114-Lys138, and hence missing the Brad-tag, was crystallized in complex with biotin at 1.60 Å resolution [PDB:4BBO]. We also report a homology model of rhodavidin, an avidin-like protein from Rhodopseudomonas palustris, and of an avidin-like protein from Bradyrhizobium sp. Ai1a-2, both of which have the Brad-tag sequence at their C-terminus. Moreover, core-bradavidin V1, an engineered variant of the original core-bradavidin, was also expressed at high levels in E. coli, as well as a double mutant (Cys39Ala and Cys69Ala) of core-bradavidin (CC mutant). Our data help us to further engineer the core-bradavidin–Brad-tag pair for biotechnological assays and chemical biology applications, and provide deeper insight into the biotin-binding mode of bradavidin. PMID:28426764

  12. Structural characterization of core-bradavidin in complex with biotin.

    Directory of Open Access Journals (Sweden)

    Nitin Agrawal

    Full Text Available Bradavidin is a tetrameric biotin-binding protein similar to chicken avidin and bacterial streptavidin, and was originally cloned from the nitrogen-fixing bacteria Bradyrhizobium diazoefficiens. We have previously reported the crystal structure of the full-length, wild-type (wt bradavidin with 138 amino acids, where the C-terminal residues Gly129-Lys138 ("Brad-tag" act as an intrinsic ligand (i.e. Gly129-Lys138 bind into the biotin-binding site of an adjacent subunit within the same tetramer and has potential as an affinity tag for biotechnological purposes. Here, the X-ray structure of core-bradavidin lacking the C-terminal residues Gly114-Lys138, and hence missing the Brad-tag, was crystallized in complex with biotin at 1.60 Å resolution [PDB:4BBO]. We also report a homology model of rhodavidin, an avidin-like protein from Rhodopseudomonas palustris, and of an avidin-like protein from Bradyrhizobium sp. Ai1a-2, both of which have the Brad-tag sequence at their C-terminus. Moreover, core-bradavidin V1, an engineered variant of the original core-bradavidin, was also expressed at high levels in E. coli, as well as a double mutant (Cys39Ala and Cys69Ala of core-bradavidin (CC mutant. Our data help us to further engineer the core-bradavidin-Brad-tag pair for biotechnological assays and chemical biology applications, and provide deeper insight into the biotin-binding mode of bradavidin.

  13. Structure of Hepatitis C Virus Polymerase in Complex with Primer-Template RNA

    Energy Technology Data Exchange (ETDEWEB)

    Mosley, Ralph T.; Edwards, Thomas E.; Murakami, Eisuke; Lam, Angela M.; Grice, Rena L.; Du, Jinfa; Sofia, Michael J.; Furman, Philip A.; Otto, Michael J. (Pharmasset); (Emerald)

    2012-08-01

    The replication of the hepatitis C viral (HCV) genome is accomplished by the NS5B RNA-dependent RNA polymerase (RdRp), for which mechanistic understanding and structure-guided drug design efforts have been hampered by its propensity to crystallize in a closed, polymerization-incompetent state. The removal of an autoinhibitory {beta}-hairpin loop from genotype 2a HCV NS5B increases de novo RNA synthesis by >100-fold, promotes RNA binding, and facilitated the determination of the first crystallographic structures of HCV polymerase in complex with RNA primer-template pairs. These crystal structures demonstrate the structural realignment required for primer-template recognition and elongation, provide new insights into HCV RNA synthesis at the molecular level, and may prove useful in the structure-based design of novel antiviral compounds. Additionally, our approach for obtaining the RNA primer-template-bound structure of HCV polymerase may be generally applicable to solving RNA-bound complexes for other viral RdRps that contain similar regulatory {beta}-hairpin loops, including bovine viral diarrhea virus, dengue virus, and West Nile virus.

  14. Synthesis, crystal structure and bioactivity of manganese complexes with asymmetric chiral Schiff base

    Science.gov (United States)

    Zhang, Enfeng; Wei, Yi; Huang, Fuping; Yu, Qing; Bian, Hedong; Liang, Hong; Lei, Fuhou

    2018-03-01

    A couple of chiral unsymmtrical Schiff base ligands, (1R,2R) (-)chxn (salH) (naftalH) and (1S,2S) (-)chxn (salH) (naftalH) had been synthesized by the condensation of salicylaldehyde and 2-hydroxy-1-naphthaldehyde with two isomers of (1R,2R)-trans-1,2-cyclohexanediamin and (1S,2S)-trans-1,2-cyclohexanediamin, respectively. At the same time, two manganese complexes have been synthesized and fully characterized by FT-IR spectrum, elemental analyses, single crystal X-ray diffraction. The interaction of the two Mn (III) complexes with bovine serum albumin (BSA) was investigated by spectroscopic techniques. The result reveals that the complexes can strongly quench the intrinsic fluorescence of BSA through a static quenching mechanism. The binding constant and binding mode has been determined. The secondary structure and the amino acid residues microenvironment of BSA change in the presence of these complexes. SOD-like activity and ABTS free radical scavenging ability were also studied. The antioxidant capacity of the compounds showed that the complexes and their corresponding BSA adducts showed some SOD activity. The results of ABTS free radical scavenging showed that the activity of the BSA adduct was more obvious than that of the complex.

  15. Structures of Adnectin/Protein Complexes Reveal an Expanded Binding Footprint

    Energy Technology Data Exchange (ETDEWEB)

    Ramamurthy, Vidhyashankar; Krystek, Jr., Stanley R.; Bush, Alexander; Wei, Anzhi; Emanuel, Stuart L.; Gupta, Ruchira Das; Janjua, Ahsen; Cheng, Lin; Murdock, Melissa; Abramczyk, Bozena; Cohen, Daniel; Lin, Zheng; Morin, Paul; Davis, Jonathan H.; Dabritz, Michael; McLaughlin, Douglas C.; Russo, Katie A.; Chao, Ginger; Wright, Martin C.; Jenny, Victoria A.; Engle, Linda J.; Furfine, Eric; Sheriff, Steven (BMS)

    2014-10-02

    Adnectins are targeted biologics derived from the tenth type III domain of human fibronectin ({sup 10}Fn3), a member of the immunoglobulin superfamily. Target-specific binders are selected from libraries generated by diversifying the three {sup 10}Fn3 loops that are analogous to the complementarity determining regions of antibodies. The crystal structures of two Adnectins were determined, each in complex with its therapeutic target, EGFR or IL-23. Both Adnectins bind different epitopes than those bound by known monoclonal antibodies. Molecular modeling suggests that some of these epitopes might not be accessible to antibodies because of the size and concave shape of the antibody combining site. In addition to interactions from the Adnectin diversified loops, residues from the N terminus and/or the {beta} strands interact with the target proteins in both complexes. Alanine-scanning mutagenesis confirmed the calculated binding energies of these {beta} strand interactions, indicating that these nonloop residues can expand the available binding footprint.

  16. Integral membrane protein structure determination using pseudocontact shifts

    Energy Technology Data Exchange (ETDEWEB)

    Crick, Duncan J.; Wang, Jue X. [University of Cambridge, Department of Biochemistry (United Kingdom); Graham, Bim; Swarbrick, James D. [Monash University, Monash Institute of Pharmaceutical Sciences (Australia); Mott, Helen R.; Nietlispach, Daniel, E-mail: dn206@cam.ac.uk [University of Cambridge, Department of Biochemistry (United Kingdom)

    2015-04-15

    Obtaining enough experimental restraints can be a limiting factor in the NMR structure determination of larger proteins. This is particularly the case for large assemblies such as membrane proteins that have been solubilized in a membrane-mimicking environment. Whilst in such cases extensive deuteration strategies are regularly utilised with the aim to improve the spectral quality, these schemes often limit the number of NOEs obtainable, making complementary strategies highly beneficial for successful structure elucidation. Recently, lanthanide-induced pseudocontact shifts (PCSs) have been established as a structural tool for globular proteins. Here, we demonstrate that a PCS-based approach can be successfully applied for the structure determination of integral membrane proteins. Using the 7TM α-helical microbial receptor pSRII, we show that PCS-derived restraints from lanthanide binding tags attached to four different positions of the protein facilitate the backbone structure determination when combined with a limited set of NOEs. In contrast, the same set of NOEs fails to determine the correct 3D fold. The latter situation is frequently encountered in polytopical α-helical membrane proteins and a PCS approach is thus suitable even for this particularly challenging class of membrane proteins. The ease of measuring PCSs makes this an attractive route for structure determination of large membrane proteins in general.

  17. Determination of stability constants of aminoglycoside antibiotics with their metal complexes

    Science.gov (United States)

    Tiwow, Vanny M. A.

    2014-03-01

    One group of aminoglycoside antibiotics contains aminosugars. The aminosugar neomycin B with its derivate product neamine (2-Deoxy-4-0-(2,6-diamino-2,6-dideoxy-α-D-glucopyranosyl)-D-Streptamine) was identified as a free ligands and metal complexes. In particular, the stability constants of metal complexes by potentiometric titration techniques were investigated. Our previous study had determined the acid dissociation constants of these aminosugars with few metal complexes in fair depth. In this work, the complexation of two pyridine-containing amino alcohols and an amino sugar (neamine) have been measured potentiometrically. For instance, the stability constant of copper(II) complexation were determine and the model system generated an excellent fit. Stability constants with several metals have been determined and will be reported.

  18. BIRTHDAY CAKE ACTIVITY STRUCTURED ARRANGEMENT FOR HELPING CHILDREN DETERMINING QUANTITIES

    Directory of Open Access Journals (Sweden)

    Neni Mariana

    2010-07-01

    Full Text Available Few researches have been concerned about relation between children’s spatialthinking and number sense. Narrowing for this small research, we focused onone component of spatial thinking, that is structuring objects, and onecomponent of number senses, that is cardinality by determining quantities. Thisstudy focused on a design research that was conducted in Indonesia in which weinvestigated pre-school children’s (between 2 and 3.5 years old ability inmaking structured arrangement and their ability to determine the quantities bylooking at the arrangements. The result shows us that some of the children wereable to make such arrangement. However, the children found difficulties eitherto determine quantities from those arrangements or to compare some structuresto easily recognize number of objects.Keywords: structures, structured arrangement, cardinality DOI: http://dx.doi.org/10.22342/jme.1.1.790.53-70

  19. Structure, complexity and cooperation in parallel external chat interactions

    Directory of Open Access Journals (Sweden)

    Anette Grønning

    2012-09-01

    Full Text Available This article examines structure, complexity and cooperation in external chat interactions at the workplace in which one of the participants is taking part in multiple parallel conversations. The investigation is based on an analysis of nine chat interactions in a work-related context, with particular focus on the content of the parallel time spans of the chat interactions. The analysis was inspired by applied conversation analysis (CA. The empirical material has been placed at my disposal by Kristelig Fagbevægelse (Krifa, which is Denmark’s third-largest trade union. The article’s overall focus is on “turn-taking organisation as the fundamental and generic aspect of interaction organisation” (Drew & Heritage, 1992, p. 25, including the use of turn-taking rules, adjacency pairs, and the importance of pauses. Even though the employee and the union members do not know one another and cannot see, hear, or touch one another, it is possible to detect an informal, pleasant tone in their interactions. This challenges the basically asymmetrical relationship between employee and customer, and one can sense a further level of asymmetry. In terms of medium, chat interactions exist via various references to other media, including telephone calls and e-mails.

  20. Energy group structure determination using particle swarm optimization

    International Nuclear Information System (INIS)

    Yi, Ce; Sjoden, Glenn

    2013-01-01

    Highlights: ► Particle swarm optimization is applied to determine broad group structure. ► A graph representation of the broad group structure problem is introduced. ► The approach is tested on a fuel-pin model. - Abstract: Multi-group theory is widely applied for the energy domain discretization when solving the Linear Boltzmann Equation. To reduce the computational cost, fine group cross libraries are often down-sampled into broad group cross section libraries. Cross section data collapsing generally involves two steps: Firstly, the broad group structure has to be determined; secondly, a weighting scheme is used to evaluate the broad cross section library based on the fine group cross section data and the broad group structure. A common scheme is to average the fine group cross section weighted by the fine group flux. Cross section collapsing techniques have been intensively researched. However, most studies use a pre-determined group structure, open based on experience, to divide the neutron energy spectrum into thermal, epi-thermal, fast, etc. energy range. In this paper, a swarm intelligence algorithm, particle swarm optimization (PSO), is applied to optimize the broad group structure. A graph representation of the broad group structure determination problem is introduced. And the swarm intelligence algorithm is used to solve the graph model. The effectiveness of the approach is demonstrated using a fuel-pin model

  1. Investigation of rare earth complexes with pyridoxalydenamino acids by optical methods. Structure of complexes on basis of hydrophobic amino acids

    International Nuclear Information System (INIS)

    Zolin, V.F.; Koreneva, L.G.; Serbinova, T.A.; Tsaryuk, V.I.

    1975-01-01

    The structure of pyridoxalidene amino acid complexes was studied by circular dichroism, magnetic circular dichroism and luminescence spectroscopy. It was shown that these are two-ligand complexes, whereby in the case of those based on valine, leucine and isoleucine the chromophores are almost perpendicular to one another. In the case of complexes based on glycine and alanine the co-ordination sphere is strongly deformed. (author)

  2. Application of the crystalline structure determination method by X-ray diffraction to natural products and organic compounds

    International Nuclear Information System (INIS)

    Vencato, I.

    1984-01-01

    The structures of two natural compounds, a synthetic phosphate and a copper complexe were determined and the structure of another copper complex was refined. The reflection intensities were measured with a CAD-4 automatic diffractometer. The structures were solved by direct methods using either MULTAN-80 or the Patterson function and were refined by the least squares method, with a full matrix. (E.G.) [pt

  3. Structural hierarchy controlling dimerization and target DNA recognition in the AHR transcriptional complex

    Energy Technology Data Exchange (ETDEWEB)

    Seok, Seung-Hyeon; Lee, Woojong; Jiang, Li; Molugu, Kaivalya; Zheng, Aiping; Li, Yitong; Park, Sanghyun; Bradfield, Christopher A.; Xing, Yongna (UW)

    2017-04-10

    he aryl hydrocarbon receptor (AHR) belongs to the PAS (PER-ARNT-SIM) family transcription factors and mediates broad responses to numerous environmental pollutants and cellular metabolites, modulating diverse biological processes from adaptive metabolism, acute toxicity, to normal physiology of vascular and immune systems. The AHR forms a transcriptionally active heterodimer with ARNT (AHR nuclear translocator), which recognizes the dioxin response element (DRE) in the promoter of downstream genes. We determined the crystal structure of the mammalian AHR–ARNT heterodimer in complex with the DRE, in which ARNT curls around AHR into a highly intertwined asymmetric architecture, with extensive heterodimerization interfaces and AHR interdomain interactions. Specific recognition of the DRE is determined locally by the DNA-binding residues, which discriminates it from the closely related hypoxia response element (HRE), and is globally affected by the dimerization interfaces and interdomain interactions. Changes at the interdomain interactions caused either AHR constitutive nuclear localization or failure to translocate to nucleus, underlying an allosteric structural pathway for mediating ligand-induced exposure of nuclear localization signal. These observations, together with the global higher flexibility of the AHR PAS-A and its loosely packed structural elements, suggest a dynamic structural hierarchy for complex scenarios of AHR activation induced by its diverse ligands.

  4. Effects of reactive Mn(III)-oxalate complexes on structurally intact plant cell walls

    Science.gov (United States)

    Summering, J. A.; Keiluweit, M.; Goni, M. A.; Nico, P. S.; Kleber, M.

    2011-12-01

    Lignin components in the in plant litter are commonly assumed to have longer residence times in soil than many other compounds, which are supposedly, more easily degradable. The supposed resistance of lignin compounds to decomposition is generally attributed to the complex chain of biochemical steps required to create footholds in the non-porous structure of ligno-cellulose in cell walls. Interestingly, Mn(III) complexes have shown the ability to degrade ligno-cellulose. Mn(III) chelated by ligands such as oxalate are soluble oxidizers with a high affinity for lignin structures. Here we determined (i) the formation and decay kinetics of the Mn(III)-oxalate complexes in aqueous solution and (ii) the effects that these complexes have on intact ligno-cellulose. UV/vis spectroscopy and iodometric titrations confirmed the transient nature of Mn(III)-oxalate complexes with decay rates being in the order of hours. Zinnia elegans tracheary elements - a model ligno-cellulose substrate - were treated with Mn(III)-oxalate complexes in a newly developed flow-through reactor. Soluble decomposition products released during the treatment were analyzed by GC/MS and the degree of cell integrity was measured by cell counts, pre- and post-treatment counts indicate a decrease in intact Zinnia elegans as a result of Mn(III)-treatment. GC/MS results showed the release of a multitude of solubilized lignin breakdown products from plant cell walls. We conclude that Mn(III)-oxalate complexes have the ability to lyse intact plant cells and solubilize lignin. Lignin decomposition may thus be seen as resource dependent, with Mn(III) a powerful resource that should be abundant in terrestrial characterized by frequent redox fluctuations.

  5. Development of XAFS Into a Structure Determination Technique

    Science.gov (United States)

    Stern, E. A.

    After the detection of diffraction of x-rays by M. Laue in 1912, the technique was soon applied to structure determination by Bragg within a year. On the other hand, although the edge steps in X-Ray absorption were discovered even earlier by Barkla and both the near edge (XANES) and extended X-Ray fine structure (EXAFS) past the edge were detected by 1929, it still took over 40 years to realize the structure information contained in this X-Ray absorption fine structure (XAFS). To understand this delay a brief historical review of the development of the scientific ideas that transformed XAFS into the premiere technique for local structure determination is given. The development includes both advances in theoretical understanding and calculational capabilities, and in experimental facilities, especially synchrotron radiation sources. The present state of the XAFS technique and its capabilities are summarized.

  6. Uranyl determination using pyridylazoresorcinol as complexing active by adsorb voltametry technique with cathodic redissolution

    International Nuclear Information System (INIS)

    Ohara, A.K.; Farias, P.A.M.

    1990-01-01

    The development method for uranyl ion determination by the optimization of chemical reaction and instrumental parameters is shown. This method is based on preconcentration stage, where in adsorptive accumulation of metallic complex in a static electrode is presented. (author)

  7. Uranium hetero-bimetallic complexes: synthesis, structure and magnetic properties; Complexes heterobimetalliques de l'uranium: synthese, structure et proprietes magnetiques

    Energy Technology Data Exchange (ETDEWEB)

    Le Borgne, Th

    2000-10-04

    The aim of this thesis is to synthesize molecular complexes with uranium and transition metal ions in close proximity, to determine the nature of the magnetic interaction between them. We decided to use Schiff bases as assembling ligands, which are unusual for uranium (IV). Although the simplest Schiff bases, such as H{sub 2}Salen, lead to ligand exchange reactions, the bi-compartmental Schiff base H{sub 4}L{sup 6} (bis(3-hydroxy-salicylidene) - 2,2-dimethyl-propylene) allows the crystal structure determination of the complex [L{sup 6}Cu(pyr)]U[L{sup 6}Cu].2pyr, obtained by reaction of the metallo-ligand H{sub 2}L{sup 6}Cu with U(acac){sub 4}. In this manner, the complexes [L{sup 6}Co(pyr)]{sub 2}U and [L{sup 6}Ni(pyr)]{sub 2}U.pyr were also isolated, as well as the compounds in which the paramagnetic ions have been exchanged by the diamagnetic ions Zn{sup II}, Zr{sup IV} and Th{sup IV}': [L{sup 6}Zn(pyr)]{sub 2}U, [L{sup 6}Cu]{sub 2}Zr and [L{sup 6}Cu(pyr)]Th[L{sup 6}Cu].2pyr. These complexes are the first which involve three metallic centres assembling by the means of a hexa-dentate Schiff base. The crystalline structures show, for all these complexes, the outstanding orthogonal arrangement of the two fragments L{sup 6}M around the central atom which is in a dodecahedral environment of eight oxygen atoms of two Schiff bases. The syntheses of the isostructural complexes Cu2{sup II} and Zn{sub 2}U in which the uranium (IV) ion is close, in the first one, to the paramagnetic ion Cu{sup II} and, in the second one, to the diamagnetic ion Zn{sup II}, has allowed the use of the empiric method to determine the nature of the magnetic interaction between an f element and a transition metal. The comparison of the magnetic behaviour of two complexes Cu{sub 2}U and Zn{sub 2}U, expressed by the variation of {chi}T vs T, reveals the ferromagnetic interaction in the heart of the triad Cu-U-Cu. The magnetic behaviour of the complexes Cu{sub 2}Th et Cu{sub 2}Zr which does not

  8. Determination of aminoglycoside antibiotics using complex compounds of chromotropic acid bisazoderivatives with rare earth ions

    International Nuclear Information System (INIS)

    Alykov, N.M.

    1981-01-01

    Studies of complex formation of bisazo derivatives of chromotropic acid with rare earth ions and aminoglycoside antibiotics have made it possible to choose carboxyarsenazo, orthanyl R and carboxynitrazo as highly sensitive reagents for determining aminoglycoside antibiotics. Conditions have been found for the formation of precipitates of different-ligand complexes containing rare earth ions, bisazo derivatives of chromotropic acid and aminogylcoside antibiotics. A procedure has been worked out of determining the antibiotics in biological samples with carboxyarsenazo [ru

  9. Collisional family structure within the Nysa-Polana complex

    Science.gov (United States)

    Dykhuis, Melissa J.; Greenberg, Richard

    2015-05-01

    The Nysa-Polana complex is a group of low-inclination asteroid families in the inner main belt, bounded in semimajor axis by the Mars-crossing region and the Jupiter 3:1 mean-motion resonance. This group is important as the most likely source region for the target of the OSIRIS-REx mission, (101955) Bennu; however, family membership in the region is complicated by the presence of several dynamically overlapping families with a range of surface reflectance properties. The large S-type structure in the region appears to be associated with the parent body (135) Hertha, and displays an (eP,aP) correlation consistent with a collision event near true anomaly of ∼180° with ejecta velocity vej ∼ 285m /s . The ejecta distribution from a collision with these orbital properties is predicted to have a maximum semimajor axis dispersion of δaej = 0.005 ± 0.008AU , which constitutes only a small fraction (7%) of the observed semimajor axis dispersion, the rest of which is attributed to the Yarkovsky effect. The age of the family is inferred from the Yarkovsky dispersion to be 300-50+60 My. Objects in a smaller cluster that overlaps the large Hertha family in proper orbital element space have reflectance properties more consistent with the X-type (135) Hertha than the surrounding S-type family. These objects form a distinct Yarkovsky "V" signature in (aP, H) space, consistent with a more recent collision, which appears to also be dynamically connected to (135) Hertha. Production of two families with different reflectance properties from a single parent could result from the partial differentiation of the parent, shock darkening effects, or other causes. The Nysa-Polana complex also contains a low-albedo family associated with (142) Polana (called "New Polana" by Walsh et al. (Walsh, K.J. et al. [2013]. Icarus 225, 283-297)), and two other low-albedo families associated with (495) Eulalia. The second Eulalia family may be a high-aP , low-eP , low-iP component of the first

  10. Food-derived carbohydrates--structural complexity and functional diversity.

    Science.gov (United States)

    Tharanathan, Rudrapatnam N

    2002-01-01

    Carbohydrates are biomolecules abundantly available in nature. They are found in bewildering types ranging from simple sugars through oligo- and polysaccharides to glycoconjugates and saccharide complexes, each exhibiting characteristic bio-physiological and/or nutritional functions both in in vivo and in vitro systems. For example, their presence or inclusion in food dictates the texture (body) and gives desirable customer appeal (satisfaction), or their inclusion in the diet offers beneficial effects of great therapeutic value. Thus, carbohydrates are integrally involved in a multitude of biological functions such as regulation of the immune system, cellular signaling (communication), cell malignancy, antiinfection responses, host-pathogen interactions, etc. If starch is considered the major energy storage carbohydrate, the gums/mucilages and other non-starch carbohydrates are of structural significance. The most investigated properties of starch are its gelatinization and melting behavior, especially during food processing. This has led to the development of the food polymer science approach, which has enabled a new interpretive and experimental frame work for the study of the plasticizing influence of simple molecules such as water, sugars, etc. on food systems that are kinetically constrained. Starch, although considered fully digestible, has been challenged, and starch is found to be partly indigestible in the GI tract of humans. This fraction of starch-resisting digestion in vivo is known as resistant starch (RS). The latter, due to its excellent fermentative capacity in the gut, especially yielding butyric acid is considered a new tool for the creation of fiber-rich foods, which are of nutraceutical importance. By a careful control of the processing conditions the content of RS, a man-made fiber, can be increased to as high as 30%. Arabinoxylans are the major endospermic cell wall polysaccharides of cereals. In wheat they are found complexed with ferulic

  11. Capital Structure Determinants of Small and Medium Enterprises in Croatia

    Directory of Open Access Journals (Sweden)

    Nataša Šarlija

    2016-09-01

    Full Text Available Most of the research about capital structure is focused towards two theories: trade off theory (TOT and pecking order theory (POT. The idea is to explore which theory works better in certain conditions and identify the key determinants that affect the capital structure of the company. However, in different countries different determinants with opposite relation to the leverage are found to be significant. Besides, most of the previous researches are oriented on listed companies. The aim of this paper is to analyse the capital structure of small and medium enterprises in Croatia through the analysis of the fundamental determinants of the capital structure. The research was conducted on a data sample of 500 SMEs in Croatia in the period of 2005–2011. On the unbalanced panel data set a linear regression is applied. Influence of determinants on leverage is estimated by a static panel model with random effect and with fixed effect estimation. Four capital structure determinants are analysed: growth, size, profitability and tangible assets. The results of this research support the pecking order theory confirming that SMEs in Croatia are primarily financed frominternally generated funds that affect profitability, growth, tangible assets and enterprise size.

  12. Structural characterization and antimicrobial activities of transition metal complexes of a hydrazone ligand

    Science.gov (United States)

    Bakale, Raghavendra P.; Naik, Ganesh N.; Machakanur, Shrinath S.; Mangannavar, Chandrashekhar V.; Muchchandi, Iranna S.; Gudasi, Kalagouda B.

    2018-02-01

    A hydrazone ligand has been synthesized by the condensation of 2-nitrobenzaldehyde and hydralazine, and its Co(II), Ni(II), Cu(II) and Zn(II) complexes have been reported. Structural characterization of the ligand and its metal complexes has been performed by various spectroscopic [IR, NMR, UV-Vis, Mass], thermal and other physicochemical methods. The structure of the ligand and its Ni(II) complex has been characterized by single crystal X-ray diffraction studies. All the synthesized compounds have been screened for in vitro antimicrobial activity. The antibacterial activity is tested against Gram-positive strains Enterococcus faecalis, Streptococcus mutans and Staphylococcus aureus and Gram-negative strains Escherichia coli, Pseudomonas aeruginosa and Klebsiella pneumoniae using ciprofloxacin as the reference standard. Antifungal activity is tested against Candida albicans, Aspergillus fumigatus and Aspergillus niger using ketoconazole as the reference standard. The minimum inhibitory concentration (MIC) was determined for test compounds as well as for reference standard. Ligand, Cu(II) and Zn(II) complexes have shown excellent activity against Candida albicans.

  13. Delivery route determines the presence of immune complexes on umbilical cord erythrocytes.

    Science.gov (United States)

    de Lima, Andrés; Franco, Luis C; Sarmiento, Andrés; González, John M

    2017-11-01

    Umbilical cord blood offers a unique opportunity to study the basal level of immunoglobulin complexes. This study aims to determine the presence of immune complexes and complement deposition on erythrocytes from umbilical cord blood from normal, full-term pregnancies. In vitro pre-formed IgA, IgG, and IgM complexes were used as positive control for flow cytometry detection, and for C3d deposition. Blood samples (34) of umbilical cord blood taken from vaginal and cesarean deliveries were tested for the presence of immunoglobulin complexes. Fourteen samples from vaginal deliveries and 20 samples from cesarean deliveries were assessed. IgG and IgM complexes were detected on erythrocytes, whereas no IgA complexes or complement deposition was observed. Interestingly, the percentage of IgG complexes was higher on erythrocytes from vaginal delivery samples compared to those from cesarean deliveries. No other associations between immune complexes and other maternal or newborn variables were found. IgG and IgM complexes seem to be normally present on umbilical cord erythrocytes. Erythrocytes from vaginal deliveries have a higher percentage of IgG complexes present compared to that from cesarean deliveries. Since no C3d activity was detected, these complexes are non-pathological and should be part of the newborn's initial innate immune response.

  14. In cellulo structure determination of a novel cypovirus polyhedrin

    International Nuclear Information System (INIS)

    Axford, Danny; Ji, Xiaoyun; Stuart, David I.; Sutton, Geoff

    2014-01-01

    The crystal structure of a previously unsolved type of cypovirus polyhedrin has been determined from data collected directly from frozen live insect cells. This work demonstrates that with the use of a microfocus synchrotron beam the structure of a novel viral polyhedrin could be successfully determined from microcrystals within cells, removing the preparatory step of sample isolation and maintaining a favourable biological environment. The data obtained are of high quality, comparable to that obtained from isolated crystals, and enabled a facile structure determination. A small but significant difference is observed between the unit-cell parameters and the mosaic spread of in cellulo and isolated crystals, suggesting that even these robust crystals are adversely affected by removal from the cell

  15. Birthday Cake Activity Structured Arrangement for Helping Children Determining Quantities

    Directory of Open Access Journals (Sweden)

    Neni Mariana

    2010-07-01

    Full Text Available Few researches have been concerned about relation between children’s spatial thinking and number sense. Narrowing for this small research, we focused on one component of spatial thinking, that is structuring objects, and one component of number senses, that is cardinality by determining quantities. This study focused on a design research that was conducted in Indonesia in which we investigated pre-school children’s (between 2 and 3.5 years old ability in making structured arrangement and their ability to determine the quantities by looking at the arrangements. The result shows us that some of the children were able to make such arrangement. However, the children found difficulties either to determine quantities from those arrangements or to compare some structures to easily recognize number of objects.

  16. Nucleic acid helix structure determination from NMR proton chemical shifts

    Energy Technology Data Exchange (ETDEWEB)

    Werf, Ramon M. van der; Tessari, Marco; Wijmenga, Sybren S., E-mail: S.Wijmenga@science.ru.nl [Radboud University Nijmegen, Department of Biophysical Chemistry, Institute of Molecules and Materials (Netherlands)

    2013-06-15

    We present a method for de novo derivation of the three-dimensional helix structure of nucleic acids using non-exchangeable proton chemical shifts as sole source of experimental restraints. The method is called chemical shift de novo structure derivation protocol employing singular value decomposition (CHEOPS) and uses iterative singular value decomposition to optimize the structure in helix parameter space. The correct performance of CHEOPS and its range of application are established via an extensive set of structure derivations using either simulated or experimental chemical shifts as input. The simulated input data are used to assess in a defined manner the effect of errors or limitations in the input data on the derived structures. We find that the RNA helix parameters can be determined with high accuracy. We finally demonstrate via three deposited RNA structures that experimental proton chemical shifts suffice to derive RNA helix structures with high precision and accuracy. CHEOPS provides, subject to further development, new directions for high-resolution NMR structure determination of nucleic acids.

  17. Crystal Structure of the Herpesvirus Nuclear Egress Complex Provides Insights into Inner Nuclear Membrane Remodeling

    Directory of Open Access Journals (Sweden)

    Tzviya Zeev-Ben-Mordehai

    2015-12-01

    Full Text Available Although nucleo-cytoplasmic transport is typically mediated through nuclear pore complexes, herpesvirus capsids exit the nucleus via a unique vesicular pathway. Together, the conserved herpesvirus proteins pUL31 and pUL34 form the heterodimeric nuclear egress complex (NEC, which, in turn, mediates the formation of tight-fitting membrane vesicles around capsids at the inner nuclear membrane. Here, we present the crystal structure of the pseudorabies virus NEC. The structure revealed that a zinc finger motif in pUL31 and an extensive interaction network between the two proteins stabilize the complex. Comprehensive mutational analyses, characterized both in situ and in vitro, indicated that the interaction network is not redundant but rather complementary. Fitting of the NEC crystal structure into the recently determined cryoEM-derived hexagonal lattice, formed in situ by pUL31 and pUL34, provided details on the molecular basis of NEC coat formation and inner nuclear membrane remodeling.

  18. Three dimensional complex plasma structures in a combined radio frequency and direct current discharge

    International Nuclear Information System (INIS)

    Mitic, S.; Morfill, G. E.; Klumov, B. A.; Khrapak, S. A.

    2013-01-01

    We report on the first detailed analysis of large three dimensional (3D) complex plasma structures in experiments performed in pure rf and combined rf+dc discharge modes. Inductively coupled plasma is generated by an rf coil wrapped around the vertically positioned cylindrical glass tube at a pressure of 0.3 mbar. In addition, dc plasma can be generated by applying voltage to the electrodes at the ends of the tube far from the rf coil. The injected monodisperse particles are levitated in the plasma below the coil. A scanning laser sheet and a high resolution camera are used to determine the 3D positions of about 10 5 particles. The observed bowl-shaped particle clouds reveal coexistence of various structures, including well-distinguished solid-like, less ordered liquid-like, and pronounced string-like phases. New criteria to identify string-like structures are proposed.

  19. Emission properties of Sm(III) complex having ten-coordination structure

    International Nuclear Information System (INIS)

    Hasegawa, Yasuchika; Tsuruoka, Shin-ichi; Yoshida, Takahiko; Kawai, Hideki; Kawai, Tsuyoshi

    2008-01-01

    Sammarium(III) complex having ten-coordination structure, bis-(1,10-phenanthroline)tris-(hexafluoroacetylacetonato)samarium(III) (Sm(hfa) 3 (phen) 2 ) was prepared by chelation of tris-(hexafluoroacetylacetonato) samarium(III) (Sm(hfa) 3 (H 2 O) 2 ) with 1,10-phenantroline (phen). The characteristic ten-coordination structure of Sm(hfa) 3 (phen) 2 was determined by 1 H NMR and elemental analyses. Strong deep-red emission (λ max =643 nm) and narrow emission band (FWHM=5 nm) of Sm(hfa) 3 (phen) 2 originated from electronic allowed transition from characteristics ten coordinate structure. The emission quantum yields Sm(hfa) 3 (phen) 2 excited at absorption bands of ligands and Sm(III) ion were found to be 0.36 and 1.4%, respectively

  20. Determinants of Capital Structure in Non-Financial Companies

    OpenAIRE

    Kühnhausen, Fabian; Stieber, Harald W.

    2014-01-01

    In this paper, we evaluate firm-, industry- and country-specific factors determining a firm's capital structure. The empirical validity of several capital structure theories has been ambiguous so far. We shed light on the main drivers of leverage and depict differences in industry and country characteristics. Using a short panel data set with a large cross-section, we are able to show that firm size, industry leverage, industry growth and tax shield positively affect leverage ratios, while pr...

  1. A study on determinants of capital structure in India

    Directory of Open Access Journals (Sweden)

    Anshu Handoo

    2014-09-01

    Full Text Available The paper identifies the most important determinants of capital structure of 870 listed Indian firms comprising both private sector companies and government companies for the period 2001–2010. Ten independent variables and three dependent variables have been tested using regression analysis. It has been concluded that factors such as profitability, growth, asset tangibility, size, cost of debt, tax rate, and debt serving capacity have significant impact on the leverage structure chosen by firms in the Indian context.

  2. Sulfated oligosaccharide structures, as determined by NMR techniques

    International Nuclear Information System (INIS)

    Noseda, M.D.; Duarte, M.E.R.; Tischer, C.A.; Gorin, P.A.J.; Cerezo, A.S.

    1997-01-01

    Carrageenans are sulfated polysaccharides, produced by red seaweeds (Rhodophyta), that have important biological and physico-chemical properties. Using partial autohydrolysis, we obtained sulfated oligosaccharides from a λ-carrageenan (Noseda and Cerezo, 1993). These oligosaccharides are valuable not only for the study of the structures of the parent carrageenans but also for their possible biological activities. In this work we determined the chemical structure of one of the sulfated oligosaccharides using 1D and 2D NMR techniques. (author)

  3. Determinants of Market Structure and the Airline Industry

    Science.gov (United States)

    Raduchel, W.

    1972-01-01

    The general economic determinants of market structure are outlined with special reference to the airline industry. Included are the following facets: absolute size of firms; distributions of firms by size; concentration; entry barriers; product and service differentiation; diversification; degrees of competition; vertical integration; market boundaries; and economies of scale. Also examined are the static and dynamic properties of market structure in terms of mergers, government policies, and economic growth conditions.

  4. 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.

  5. Structure of the active form of human origin recognition complex and its ATPase motor module

    Energy Technology Data Exchange (ETDEWEB)

    Tocilj, Ante; On, Kin Fan; Yuan, Zuanning; Sun, Jingchuan; Elkayam, Elad; Li, Huilin; Stillman, Bruce; Joshua-Tor, Leemor

    2017-01-23

    Binding of the Origin Recognition Complex (ORC) to origins of replication marks the first step in the initiation of replication of the genome in all eukaryotic cells. Here, we report the structure of the active form of human ORC determined by X-ray crystallography and cryo-electron microscopy. The complex is composed of an ORC1/4/5 motor module lobe in an organization reminiscent of the DNA polymerase clamp loader complexes. A second lobe contains the ORC2/3 subunits. The complex is organized as a double-layered shallow corkscrew, with the AAA+ and AAA+-like domains forming one layer, and the winged-helix domains (WHDs) forming a top layer. CDC6 fits easily between ORC1 and ORC2, completing the ring and the DNA-binding channel, forming an additional ATP hydrolysis site. Analysis of the ATPase activity of the complex provides a basis for understanding ORC activity as well as molecular defects observed in Meier-Gorlin Syndrome mutations.

  6. Generative probabilistic models extend the scope of inferential structure determination

    DEFF Research Database (Denmark)

    Olsson, Simon; Boomsma, Wouter; Frellsen, Jes

    2011-01-01

    demonstrate that the use of generative probabilistic models instead of physical forcefields in the Bayesian formalism is not only conceptually attractive, but also improves precision and efficiency. Our results open new vistas for the use of sophisticated probabilistic models of biomolecular structure......Conventional methods for protein structure determination from NMR data rely on the ad hoc combination of physical forcefields and experimental data, along with heuristic determination of free parameters such as weight of experimental data relative to a physical forcefield. Recently, a theoretically...

  7. Rotational characterization of methyl methacrylate: Internal dynamics and structure determination

    Science.gov (United States)

    Herbers, Sven; Wachsmuth, Dennis; Obenchain, Daniel A.; Grabow, Jens-Uwe

    2018-01-01

    Rotational constants, Watson's S centrifugal distortion coefficients, and internal rotation parameters of the two most stable conformers of methyl methacrylate were retrieved from the microwave spectrum. Splittings of rotational energy levels were caused by two non equivalent methyl tops. Constraining the centrifugal distortion coefficients and internal rotation parameters to the values of the main isotopologues, the rotational constants of all single substituted 13C and 18O isotopologues were determined. From these rotational constants the substitution structures and semi-empirical zero point structures of both conformers were precisely determined.

  8. Organizational Structure as a Determinant of Job Burnout.

    Science.gov (United States)

    Bilal, Atif; Ahmed, Hafiz Mushtaq

    2017-03-01

    This exploratory study determined the impact of organizational structure, particularly participation in decision making, instrumental communication, formalization, integration, and promotional opportunity, on burnout among Pakistani pediatric nurses. Data were collected from pediatric nurses working for Punjab's largest state-run hospital. The findings revealed that participation in decision making, instrumental communication, and promotional opportunity prevented burnout. Formalization contributed to burnout but integration was not related to burnout. Quite interestingly, except for supervisory status, most control variables for this study were not significantly related to emotional burnout. Hence, the hypothesis that organizational structure is a determinant of job burnout was accepted.

  9. Structural characterization of inclusion complex of arbutin and ...

    African Journals Online (AJOL)

    Scanning electron micrographs of the inclusion complex showed that the original morphology of both components disappeared, and some tiny aggregates of amorphous areas of irregular size were present, revealing that the arbutin was dispersed in HP-β-CD. The powder XRD pattern of the inclusion complex was more ...

  10. Zinc(II) complexes of carboxamide derivatives: Crystal structures ...

    Indian Academy of Sciences (India)

    can form complexes with a variety of metal ions. Recently, bi- ... tural analyses of both ligands and complex 1 by single crystal X-ray ..... software over a Red Hat Linux IBM cluster using den- .... Change in the relative viscosity (η/ηo)1/3 of CT-.

  11. The structure and singularities of quotient arc complexes

    DEFF Research Database (Denmark)

    Penner, Robert

    2008-01-01

    A well-known combinatorial fact is that the simplicial complex consisting of disjointly embedded chords in a convex planar polygon is a sphere. For any surface F with non-empty boundary, there is an analogous complex QA(F) consisting of equivalence classes of arcs in F connecting a given finite set...

  12. Quantum chemical prediction of antennae structures in lanthanide complexes

    International Nuclear Information System (INIS)

    Ottonelli, M.; Musso, G.F.; Rizzo, F.; Dellepiane, G.; Porzio, W.; Destri, S.

    2008-01-01

    In this paper the quantum chemical semiempirical procedure recently proposed by us to predict ground- and excited-state geometries of lanthanide complexes, the pseudo coordination centre method (PCC), is preliminarily compared with the semiempirical sparkle model for the calculation of lanthanide complexes (SMLC). Contrary to the SMLC method, where the rare-earth ion is replaced by a reparameterized sparkle atom, in our approach we replace it with a metal ion which is already present in the chosen semiempirical parameterization. This implies that in the optimization of the geometry of the complexes a different weight is implicitly given to the complex region including the rare-earth ion and its neighbour atoms with respect to the region of the ligands aggregate. As a consequence our approach is expected to reproduce better than the SMLC one the geometry of the ligands aggregate embedded in the complex, while the contrary happens for the coordination distances

  13. Model-based flaw localization from perturbations in the dynamic response of complex mechanical structures

    Energy Technology Data Exchange (ETDEWEB)

    Chambers, D H

    2009-02-24

    A new method of locating structural damage using measured differences in vibrational response and a numerical model of the undamaged structure has been presented. This method is particularly suited for complex structures with little or no symmetry. In a prior study the method successively located simulated damage from measurements of the vibrational response on two simple structures. Here we demonstrate that it can locate simulated damage in a complex structure. A numerical model of a complex structure was used to calculate the structural response before and after the introduction of a void. The method can now be considered for application to structures of programmatic interest. It could be used to monitor the structural integrity of complex mechanical structures and assemblies over their lifetimes. This would allow early detection of damage, when repair is relatively easy and inexpensive. It would also allow one to schedule maintenance based on actual damage instead of a time schedule.

  14. Determination of the stability constants for the complexes of rare-earth elements and tetracycline

    International Nuclear Information System (INIS)

    Saiki, M.; Lima, F.W.

    1977-01-01

    Stability constants for the lanthanide elements complexes with tetracycline were determined by the methods of average number of ligands, the two parameters and by weighted least squares. The technique of solvent extraction was applied to obtain the values of the parameters required for the determination of the constants [pt

  15. Numerical Prediction of Elastic Springback in An Automotive Complex Structural Part

    International Nuclear Information System (INIS)

    Fratini, Livan; Ingarao, Giuseppe; Micari, Fabrizio

    2007-01-01

    The occurrence of elastic springback phenomena in sheet metal processing operations determines a relevant issue in the automotive industry. The routing and production of 3D complex parts for automotive applications is characterized by springback phenomena affecting the final geometry of the components both after the stamping operations and the trimming ones. In the present paper the full routing of a automotive structural part is considered and the springback phenomena occurring after forming and trimming are investigated through FE analyses utilizing an explicit implicit approach. In particular a sensitivity analysis on process parameter influencing springback occurrence is developed: blank holder force, draw bead penetration and blank shape

  16. Numerical Leak Detection in a Pipeline Network of Complex Structure with Unsteady Flow

    Science.gov (United States)

    Aida-zade, K. R.; Ashrafova, E. R.

    2017-12-01

    An inverse problem for a pipeline network of complex loopback structure is solved numerically. The problem is to determine the locations and amounts of leaks from unsteady flow characteristics measured at some pipeline points. The features of the problem include impulse functions involved in a system of hyperbolic differential equations, the absence of classical initial conditions, and boundary conditions specified as nonseparated relations between the states at the endpoints of adjacent pipeline segments. The problem is reduced to a parametric optimal control problem without initial conditions, but with nonseparated boundary conditions. The latter problem is solved by applying first-order optimization methods. Results of numerical experiments are presented.

  17. High-throughput determination of RNA structure by proximity ligation.

    Science.gov (United States)

    Ramani, Vijay; Qiu, Ruolan; Shendure, Jay

    2015-09-01

    We present an unbiased method to globally resolve RNA structures through pairwise contact measurements between interacting regions. RNA proximity ligation (RPL) uses proximity ligation of native RNA followed by deep sequencing to yield chimeric reads with ligation junctions in the vicinity of structurally proximate bases. We apply RPL in both baker's yeast (Saccharomyces cerevisiae) and human cells and generate contact probability maps for ribosomal and other abundant RNAs, including yeast snoRNAs, the RNA subunit of the signal recognition particle and the yeast U2 spliceosomal RNA homolog. RPL measurements correlate with established secondary structures for these RNA molecules, including stem-loop structures and long-range pseudoknots. We anticipate that RPL will complement the current repertoire of computational and experimental approaches in enabling the high-throughput determination of secondary and tertiary RNA structures.

  18. Direct electron crystallographic determination of zeolite zonal structures

    International Nuclear Information System (INIS)

    Dorset, Douglas L.; Gilmore, Christopher J.; Jorda, Jose Luis; Nicolopoulos, Stavros

    2007-01-01

    The prospect for improving the success of ab initio zeolite structure investigations with electron diffraction data is evaluated. First of all, the quality of intensities obtained by precession electron diffraction at small hollow cone illumination angles is evaluated for seven representative materials: ITQ-1, ITQ-7, ITQ-29, ZSM-5, ZSM-10, mordenite, and MCM-68. It is clear that, for most examples, an appreciable fraction of a secondary scattering perturbation is removed by precession at small angles. In one case, ZSM-10, it can also be argued that precession diffraction produces a dramatically improved 'kinematical' data set. There seems to no real support for application of a Lorentz correction to these data and there is no reason to expect for any of these samples that a two-beam dynamical scattering relationship between structure factor amplitude and observed intensity should be valid. Removal of secondary scattering by the precession mode appears to facilitate ab initio structure analysis. Most zeolite structures investigated could be solved by maximum entropy and likelihood phasing via error-correcting codes when precession data were used. Examples include the projected structure of mordenite that could not be determined from selected area data alone. One anomaly is the case of ZSM-5, where the best structure determination in projection is made from selected area diffraction data. In a control study, the zonal structure of SSZ-48 could be determined from selected area diffraction data by either maximum entropy and likelihood or traditional direct methods. While the maximum entropy and likelihood approach enjoys some advantages over traditional direct methods (non-dependence on predicted phase invariant sums), some effort must be made to improve the figures of merit used to identify potential structure solutions

  19. Document boundary determination using structural and lexical analysis

    Science.gov (United States)

    Taghva, Kazem; Cartright, Marc-Allen

    2009-01-01

    The document boundary determination problem is the process of identifying individual documents in a stack of papers. In this paper, we report on a classification system for automation of this process. The system employs features based on document structure and lexical content. We also report on experimental results to support the effectiveness of this system.

  20. New method to determine structures in thermonuclear plasmas

    International Nuclear Information System (INIS)

    Tanzi, C.P.

    1998-01-01

    The information from tomographic methods is not always sufficient to determine fast changing structures, e.g. very hot plasmas. A new method has been developed by means of which, among other things, physical mechanisms of plasma instability can be disentangled. 4 refs

  1. Dynamic Capital Structure: Dynamics, Determinants and Speed of Adjustment

    NARCIS (Netherlands)

    Tamirat, A.S.; Trujillo Barrera, A.A.; Pennings, J.M.E.

    2017-01-01

    The corporate finance literature has focused on explaining the determinants of firms target capital structure and speed of adjustment using the well-established theories such as pecking order, signaling and trade-off theories. However, less attention has been paid to understanding the financing

  2. Farm Target Capital Structure: Dynamics, Determinants and Speed of Adjustment

    NARCIS (Netherlands)

    Tamirat, A.S.; Trujillo Barrera, A.A.; Pennings, J.M.E.

    2017-01-01

    The corporate finance literature has focused on explaining the determinants of firms target capital structure and speed of adjustment using the well-established theories such as pecking order, signaling and trade-off theories. However, less attention has been paid to understanding the financing

  3. A Laboratory Exercise in the Determination of Carbohydrate Structures.

    Science.gov (United States)

    White, Bernard J.; Robyt, John F.

    1988-01-01

    Describes an experiment in which students are given a naturally occurring oligosaccharide as an unknown and are asked to determine both its monosaccharide composition and its structure. Discusses methods and experimental techniques including thin layer chromatography and the use of enzymes. (CW)

  4. Determining modulus of elasticity of ancient structural timber

    Science.gov (United States)

    Houjiang Zhang; Lei Zhu; Yanliang Sun; Xiping Wang; Haicheng Yan

    2011-01-01

    During maintenance of ancient timber architectures, it is important to determine mechanical properties of the wood component materials non-destructively and effectively, so that degraded members may be replaced or repaired to avoid structural failure. Experimental materials are four larch (Larix principis-rupprechtii Mayr.) components, which were taken down from the...

  5. Birthday Cake Activity Structured Arrangement for Helping Children Determining Quantities

    Science.gov (United States)

    Mariana, Neni

    2010-01-01

    Few researches have been concerned about relation between children's spatial thinking and number sense. Narrowing for this small research, we focused on one component of spatial thinking, that is structuring objects, and one component of number senses, that is cardinality by determining quantities. This study focused on a design research that was…

  6. Simulation Based Optimization of Complex Monolithic Composite Structures Using Cellular Core Technology

    Science.gov (United States)

    Hickmott, Curtis W.

    Cellular core tooling is a new technology which has the capability to manufacture complex integrated monolithic composite structures. This novel tooling method utilizes thermoplastic cellular cores as inner tooling. The semi-rigid nature of the cellular cores makes them convenient for lay-up, and under autoclave temperature and pressure they soften and expand providing uniform compaction on all surfaces including internal features such as ribs and spar tubes. This process has the capability of developing fully optimized aerospace structures by reducing or eliminating assembly using fasteners or bonded joints. The technology is studied in the context of evaluating its capabilities, advantages, and limitations in developing high quality structures. The complex nature of these parts has led to development of a model using the Finite Element Analysis (FEA) software Abaqus and the plug-in COMPRO Common Component Architecture (CCA) provided by Convergent Manufacturing Technologies. This model utilizes a "virtual autoclave" technique to simulate temperature profiles, resin flow paths, and ultimately deformation from residual stress. A model has been developed simulating the temperature profile during curing of composite parts made with the cellular core technology. While modeling of composites has been performed in the past, this project will look to take this existing knowledge and apply it to this new manufacturing method capable of building more complex parts and develop a model designed specifically for building large, complex components with a high degree of accuracy. The model development has been carried out in conjunction with experimental validation. A double box beam structure was chosen for analysis to determine the effects of the technology on internal ribs and joints. Double box beams were manufactured and sectioned into T-joints for characterization. Mechanical behavior of T-joints was performed using the T-joint pull-off test and compared to traditional

  7. From bacterial to human dihydrouridine synthase: automated structure determination

    Energy Technology Data Exchange (ETDEWEB)

    Whelan, Fiona, E-mail: fiona.whelan@york.ac.uk; Jenkins, Huw T., E-mail: fiona.whelan@york.ac.uk [The University of York, Heslington, York YO10 5DD (United Kingdom); Griffiths, Samuel C. [University of Oxford, Headington, Oxford OX3 7BN (United Kingdom); Byrne, Robert T. [Ludwig-Maximilians-University Munich, Feodor-Lynen-Strasse 25, 81377 Munich (Germany); Dodson, Eleanor J.; Antson, Alfred A., E-mail: fiona.whelan@york.ac.uk [The University of York, Heslington, York YO10 5DD (United Kingdom)

    2015-06-30

    The crystal structure of a human dihydrouridine synthase, an enzyme associated with lung cancer, with 18% sequence identity to a T. maritima enzyme, has been determined at 1.9 Å resolution by molecular replacement after extensive molecular remodelling of the template. The reduction of uridine to dihydrouridine at specific positions in tRNA is catalysed by dihydrouridine synthase (Dus) enzymes. Increased expression of human dihydrouridine synthase 2 (hDus2) has been linked to pulmonary carcinogenesis, while its knockdown decreased cancer cell line viability, suggesting that it may serve as a valuable target for therapeutic intervention. Here, the X-ray crystal structure of a construct of hDus2 encompassing the catalytic and tRNA-recognition domains (residues 1–340) determined at 1.9 Å resolution is presented. It is shown that the structure can be determined automatically by phenix.mr-rosetta starting from a bacterial Dus enzyme with only 18% sequence identity and a significantly divergent structure. The overall fold of the human Dus2 is similar to that of bacterial enzymes, but has a larger recognition domain and a unique three-stranded antiparallel β-sheet insertion into the catalytic domain that packs next to the recognition domain, contributing to domain–domain interactions. The structure may inform the development of novel therapeutic approaches in the fight against lung cancer.

  8. From bacterial to human dihydrouridine synthase: automated structure determination

    International Nuclear Information System (INIS)

    Whelan, Fiona; Jenkins, Huw T.; Griffiths, Samuel C.; Byrne, Robert T.; Dodson, Eleanor J.; Antson, Alfred A.

    2015-01-01

    The crystal structure of a human dihydrouridine synthase, an enzyme associated with lung cancer, with 18% sequence identity to a T. maritima enzyme, has been determined at 1.9 Å resolution by molecular replacement after extensive molecular remodelling of the template. The reduction of uridine to dihydrouridine at specific positions in tRNA is catalysed by dihydrouridine synthase (Dus) enzymes. Increased expression of human dihydrouridine synthase 2 (hDus2) has been linked to pulmonary carcinogenesis, while its knockdown decreased cancer cell line viability, suggesting that it may serve as a valuable target for therapeutic intervention. Here, the X-ray crystal structure of a construct of hDus2 encompassing the catalytic and tRNA-recognition domains (residues 1–340) determined at 1.9 Å resolution is presented. It is shown that the structure can be determined automatically by phenix.mr-rosetta starting from a bacterial Dus enzyme with only 18% sequence identity and a significantly divergent structure. The overall fold of the human Dus2 is similar to that of bacterial enzymes, but has a larger recognition domain and a unique three-stranded antiparallel β-sheet insertion into the catalytic domain that packs next to the recognition domain, contributing to domain–domain interactions. The structure may inform the development of novel therapeutic approaches in the fight against lung cancer

  9. Epidemic spreading on complex networks with community structures

    NARCIS (Netherlands)

    Stegehuis, C.; van der Hofstad, R.W.; van Leeuwaarden, J.S.H.

    2016-01-01

    Many real-world networks display a community structure. We study two random graph models that create a network with similar community structure as a given network. One model preserves the exact community structure of the original network, while the other model only preserves the set of communities

  10. Structural systematics of some metal complexes with 4,5 ...

    Indian Academy of Sciences (India)

    study reveals that each metal(II) centre in the four complexes adopts distorted octahedral geometry with MN6 ... potassium permanganate (E Merck, India), potassium. 717 ... The final reaction solu- ..... ble in water, methanol, acetonitrile, etc.

  11. NMR studies of structures of lanthanide dicarboxylate complexes in solution

    International Nuclear Information System (INIS)

    Choppin, G.R.; Kullberg, L.

    PMR pand 13 C shift data were measured for complexes of Pr(III), Eu(III) and Yb(III) with ethylene 1,2-dioxydiacetate (EDODA), ethylene 1,2-dithiodiacetate (EDSDA), and ethylene, 1,2-diaminodiacetate (EDDA). Solubility problems limited analysis of the EDSDA and EDDA data to qualitative evaluation. In the EDSDA complexes, the data indicate that the sulfur atoms do not participate in bonding to the lanthanide cations. Moreover, both carboxylate groups seem to bind Pr and Eu while Yb interacts with only a single carboxylate group. The EDDA complexes are tetradentate with long lived (NMR scale) Ln-N bonds. Shift theory allowed more quantitative analysis of the EDODA complexes. They are tetradentate with a puckered chelate ring and Ln-O(ether) distances of 2.3 A

  12. Determination of iron in plutonium by extraction of the Fe (2): Bathophenanthroline complex

    International Nuclear Information System (INIS)

    Pichotin, B.; Chasseur, Ph.

    1966-06-01

    The present report describes the method to determine micro quantities of iron in plutonium, by extraction with hexyl alcohol of the complex that give iron (II) with bathophenanthroline (4,7 diphenyl - 1.10 phenanthroline). The reagent has been applied to the determination of amounts of iron ranging from 1 to 10 μg in 20 ml of solvent The determination is made by spectrophotometry at 530 mμ. Others cations present do not interfere. (authors) [fr

  13. Purohit's spectrophotometric method for determination of stability constants of complexes using Job's curves

    International Nuclear Information System (INIS)

    Purohit, D.N.; Goswami, A.K.; Chauhan, R.S.; Ressalan, S.

    1999-01-01

    A spectrophotometric method for determination of stability constants making use of Job's curves has been developed. Using this method stability constants of Zn(II), Cd(II), Mo(VI) and V(V) complexes of hydroxytriazenes have been determined. For the sake of comparison, values of the stability constants were also determined using Harvey and Manning's method. The values of the stability constants developed by two methods compare well. This new method has been named as Purohit's method. (author)

  14. [Description of the phylogenetic structure of hydrolytic prokaryotic complex in the soils].

    Science.gov (United States)

    Lukacheva, E G; Chernov, T I; Bykova, E M; Vlasenko, A N; Manucharova, N A

    2013-01-01

    With the help of the molecular-biological method of cell hybridization in situ (FISH), the abundance of a physiologically active hydrolytic prokaryotic complex in chernozem and gley-podzolic soils is determined. The total proportion of metabolically active cells, which were detected by hybridization with universal probes as representatives of the domains Bacteria and Archaea, in samples of the studied soil, was from 38% for chernozem up to 78% for gley-podzolic soil of the total number of cells. The differences in the structure of chitinolytic and pectinolytic prokaryotic soil complexes are detected. Along with the high abundance of Actinobacteria and Firmicutes in the soils with chitin, an increase in phylogenetic groups such as Alphaproteobacteria and Bacteroidetes is observed.

  15. Influence of Superplasticizer-Microsilica Complex on Cement Hydration, Structure and Properties of Cement Stone

    Science.gov (United States)

    Ivanov, I. M.; Kramar, L. Ya; Orlov, A. A.

    2017-11-01

    According to the study results, the influence of complex additives based on microsilica and superplasticizers on the processes of the heat release, hydration, hardening, formation of the structure and properties of cement stone was determined. Calorimetry, derivatography, X-ray phase analysis, electronic microscopy and physical-mechanical methods for analyzing the properties of cement stone were used for the studies. It was established that plasticizing additives, in addition to the main water-reducing and rheological functions, regulate cement solidification and hardening while polycarboxylate superplasticizers even contribute to the formation of a special, amorphized microstructure of cement stone. In a complex containing microsilica and a polycarboxylate superplasticizer the strength increases sharply with a sharp drop in the capillary porosity responsible for the density, permeability, durability, and hence, the longevity of concrete. All this is a weighty argument in favor of the use of microsilica jointly with a polycarboxylate superplasticizer in road concretes operated under aggressive conditions.

  16. Interpolymer complexation: comparisons of bulk and interfacial structures.

    Science.gov (United States)

    Cattoz, Beatrice; de Vos, Wiebe M; Cosgrove, Terence; Crossman, Martin; Espidel, Youssef; Prescott, Stuart W

    2015-04-14

    The interactions between the strong polyelectrolyte sodium poly(styrenesulfonate), NaPSS, and the neutral polymer poly(vinylpyrrolidone), PVP, were investigated in bulk and at the silica/solution interface using a combination of diffusion nuclear magnetic resonance spectroscopy (NMR), small-angle neutron scattering (SANS), solvent relaxation NMR, and ellipsometry. We show for the first time that complex formation occurs between NaPSS and PVP in solution; the complexes formed were shown not to be influenced by pH variation, whereas increasing the ionic strength increases the complexation of NaPSS but does not influence the PVP directly. The complexes formed contained a large proportion of NaPSS. Study of these interactions at the silica interface demonstrated that complexes also form at the nanoparticle interface where PVP is added in the system prior to NaPSS. For a constant PVP concentration and varying NaPSS concentration, the system remains stable until NaPSS is added in excess, which leads to depletion flocculation. Surface complex formation using the layer-by-layer technique was also reported at a planar silica interface.

  17. Direct experimental determination of the atomic structure at internal interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Browning, N.D. [Oak Ridge National Lab., TN (United States)]|[Illinois Univ., Chicago, IL (United States); Pennycook, S.J. [Oak Ridge National Lab., TN (United States)

    1995-07-01

    A crucial first step in understanding the effect that internal interfaces have on the properties of materials is the ability to determine the atomic structure at the interface. As interfaces can contain atomic disorder, dislocations, segregated impurities and interphases, sensitivity to all of these features is essential for complete experimental characterization. By combining Z-contrast imaging and electron energy loss spectroscopy (EELS) in a dedicated scanning transmission electron microscope (STEM), the ability to probe the structure, bonding and composition at interfaces with the necessary atomic resolution has been obtained. Experimental conditions can be controlled to provide, simultaneously, both incoherent imaging and spectroscopy. This enables interface structures observed in the image to be interpreted intuitively and the bonding in a specified atomic column to be probed directly by EELS. The bonding and structure information can then be correlated using bond-valence sum analysis to produce structural models. This technique is demonstrated for 25{degrees}, 36{degrees} and 67{degrees} symmetric and 45{degrees} and 25{degrees} asymmetric [001] tilt grain boundaries in SrTiO{sub 3} The structures of both types of boundary were found to contain partially occupied columns in the boundary plane. From these experimental results, a series of structural units were identified which could be combined, using continuity of gain boundary structure principles, to construct all [001] tilt boundaries in SrTiO{sub 3}. Using these models, the ability of this technique to address the issues of vacancies and dopant segregation at grain boundaries in electroceramics is discussed.

  18. Curvilinear immersed boundary method for simulating fluid structure interaction with complex 3D rigid bodies

    Science.gov (United States)

    Borazjani, Iman; Ge, Liang; Sotiropoulos, Fotis

    2008-08-01

    The sharp-interface CURVIB approach of Ge and Sotiropoulos [L. Ge, F. Sotiropoulos, A numerical method for solving the 3D unsteady incompressible Navier-Stokes equations in curvilinear domains with complex immersed boundaries, Journal of Computational Physics 225 (2007) 1782-1809] is extended to simulate fluid structure interaction (FSI) problems involving complex 3D rigid bodies undergoing large structural displacements. The FSI solver adopts the partitioned FSI solution approach and both loose and strong coupling strategies are implemented. The interfaces between immersed bodies and the fluid are discretized with a Lagrangian grid and tracked with an explicit front-tracking approach. An efficient ray-tracing algorithm is developed to quickly identify the relationship between the background grid and the moving bodies. Numerical experiments are carried out for two FSI problems: vortex induced vibration of elastically mounted cylinders and flow through a bileaflet mechanical heart valve at physiologic conditions. For both cases the computed results are in excellent agreement with benchmark simulations and experimental measurements. The numerical experiments suggest that both the properties of the structure (mass, geometry) and the local flow conditions can play an important role in determining the stability of the FSI algorithm. Under certain conditions the FSI algorithm is unconditionally unstable even when strong coupling FSI is employed. For such cases, however, combining the strong coupling iteration with under-relaxation in conjunction with the Aitken's acceleration technique is shown to effectively resolve the stability problems. A theoretical analysis is presented to explain the findings of the numerical experiments. It is shown that the ratio of the added mass to the mass of the structure as well as the sign of the local time rate of change of the force or moment imparted on the structure by the fluid determine the stability and convergence of the FSI

  19. CAPITAL STRUCTURE DETERMINANTS: EVIDENCE FROM PALESTINE AND EGYPT STOCK EXCHANGES

    Directory of Open Access Journals (Sweden)

    Abdul Razak Abdul Hadi

    2017-04-01

    Full Text Available Abstract -This study is driven by the motivation to examine the capital structure determinants for Palestine Stock Exchange (PEX and Egypt Stock Exchange (EGX. Within the framework of capital structure theories, this study uses Generalized Method of Moments (GMM,1982 as an estimation model employing quarterly panel data analysis during the observed period from 2008 till 2012. The test results from GMM indicate that all the examined determinants have significant relationship with leverage. It has a negative value with liquidity, non-debt tax shield, profitability, size and growth. The Egyptian firms have some uniqueness in its trend. Current assets, debt ratio and liquidity behave positively with leverage except for growth. The other tested determinants in Egyptian companies are found to be not significant.

  20. 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).

  1. Testing and Analysis of Complex Structures to Improve CalcuRep

    National Research Council Canada - National Science Library

    Verhoeven, Stephan

    2000-01-01

    ...: The contractor shall investigate the performance of bonded composite repairs to complex metal aircraft structures in comparison with analytical predictions in order to verify new analytical models...

  2. A simple method for determining polymeric IgA-containing immune complexes.

    Science.gov (United States)

    Sancho, J; Egido, J; González, E

    1983-06-10

    A simplified assay to measure polymeric IgA-immune complexes in biological fluids is described. The assay is based upon the specific binding of a secretory component for polymeric IgA. In the first step, multimeric IgA (monomeric and polymeric) immune complexes are determined by the standard Raji cell assay. Secondly, labeled secretory component added to the assay is bound to polymeric IgA-immune complexes previously fixed to Raji cells, but not to monomeric IgA immune complexes. To avoid false positives due to possible complement-fixing IgM immune complexes, prior IgM immunoadsorption is performed. Using anti-IgM antiserum coupled to CNBr-activated Sepharose 4B this step is not time-consuming. Polymeric IgA has a low affinity constant and binds weakly to Raji cells, as Scatchard analysis of the data shows. Thus, polymeric IgA immune complexes do not bind to Raji cells directly through Fc receptors, but through complement breakdown products, as with IgG-immune complexes. Using this method, we have been successful in detecting specific polymeric-IgA immune complexes in patients with IgA nephropathy (Berger's disease) and alcoholic liver disease, as well as in normal subjects after meals of high protein content. This new, simple, rapid and reproducible assay might help to study the physiopathological role of polymeric IgA immune complexes in humans and animals.

  3. Using Project Complexity Determinations to Establish Required Levels of Project Rigor

    Energy Technology Data Exchange (ETDEWEB)

    Andrews, Thomas D.

    2015-10-01

    This presentation discusses the project complexity determination process that was developed by National Security Technologies, LLC, for the U.S. Department of Energy, National Nuclear Security Administration Nevada Field Office for implementation at the Nevada National Security Site (NNSS). The complexity determination process was developed to address the diversity of NNSS project types, size, and complexity; to fill the need for one procedure but with provision for tailoring the level of rigor to the project type, size, and complexity; and to provide consistent, repeatable, effective application of project management processes across the enterprise; and to achieve higher levels of efficiency in project delivery. These needs are illustrated by the wide diversity of NNSS projects: Defense Experimentation, Global Security, weapons tests, military training areas, sensor development and testing, training in realistic environments, intelligence community support, sensor development, environmental restoration/waste management, and disposal of radioactive waste, among others.

  4. Structural investigation of the complexation of uranyl and lanthanide ions by CMPO-functionalized calixarenes

    International Nuclear Information System (INIS)

    Cherfa, S.

    1998-12-01

    A way to reduce the volume of nuclear wastes is to make a simultaneous extraction of actinides and lanthanides for their ulterior separation. Historically, the two first series of extractants used for the reprocessing of these wastes are the phosphine oxides and the CMPO (carbamoyl methyl phosphine oxide). In order to better know the type of complexes formed during the extraction, have been carried out structural studies concerning these two series (uranyl complexes and lanthanide nitrates). These studies have been carried out by X-ray diffraction on monocrystals. More recently, a new series of extracting molecules of lanthanides (III) and actinides (III) have been developed. It has been shown that in functionalizing an organic macrocycle of calixarene type (cyclic oligomer resulting of the poly-condensation of phenolic units) by a ligand of CMPO type, the extracting power of these molecules in terms of yield and selectivity towards the lighter lanthanides was superior to those of the CMPO alone. This study, carried out by X-ray diffraction on monocrystals of complexes formed between these ligands calix[4]arenes-CMPO (with 4 phenolic units) with uranyl and lanthanides nitrates, has allowed to define the type of the formed complexes, that is to say to establish the stoichiometry and the coordination mode (monodentate or bidentate) of the CMPO functions. These different steps of characterization have allowed too to determine the correlations existing between the complexes structures in the one hand and the selectivity and the exacerbation of the extracting power measured in liquid phase on the other hand. (O.M.)

  5. Silver(I) complexes with hydantoins and allantoin: synthesis, crystal and molecular structure, cytotoxicity and pharmacokinetics.

    Science.gov (United States)

    Puszyńska-Tuszkanow, Mariola; Grabowski, Tomasz; Daszkiewicz, Marek; Wietrzyk, Joanna; Filip, Beata; Maciejewska, Gabriela; Cieślak-Golonka, Maria

    2011-01-01

    Coordination polymers [Ag(L(1,3))](n) (L(1)=hydantoin, L(3)=5,5-dimethylhydantoin), {[Ag(L(2))](.)0.5H(2)O}(n) (L(2)=1-methylhydantoin) and [Ag(NH(3))(L(4))](n) (L(4)=allantoin) were prepared and characterized by elemental analysis, spectroscopic (IR, FTIR and NMR), thermal and mass spectrometry methods. The crystal structure of {[Ag(1-methylhydantoin)]·0,5H(2)O}(n) was determined and analyzed. Three 1-methylhydantoinate ligands create a T-shape (CN=3) coordination sphere around the Ag(+) ion. Additionally, a short Ag⋯Ag distance of 2.997Å was found in the structure resulting in the expanded [3+2] environment of a distorted square shape. The [Ag(L(2))] entities are bound to each other by the bridging organic ligands. Thus a two-dimensional coordination polymer is created with water molecules located between the layers. In contrast to hydantoins, the allantoin complex contains an additional ammonia molecule in the coordination sphere. Moreover, in the Ag-alla complex the M-organic ligand binding site is shifted to the N-atom of the ureid chain. Free ligands are cytotoxically inactive against human MCF-7 and A549 cancer cell lines and mouse fibroblasts Balb/3T3. The silver hydantoin complexes exhibit a very strong activity against these lines. (The introduction of the methyl groups to the ring slightly increases resistance only against the A549 cell line.) In contrast, the silver complex of allantoin shows only a weak activity which may be related to the presence of the cytotoxic ammonia group in the composition of the compound and/or the different binding site of the ligand. Calculated in silico physiochemical parameters are promising for the future application of the complexes as drugs. Copyright © 2010 Elsevier Inc. All rights reserved.

  6. Probing the structure of complex solids using a distributed computing approach-Applications in zeolite science

    International Nuclear Information System (INIS)

    French, Samuel A.; Coates, Rosie; Lewis, Dewi W.; Catlow, C. Richard A.

    2011-01-01

    We demonstrate the viability of distributed computing techniques employing idle desktop computers in investigating complex structural problems in solids. Through the use of a combined Monte Carlo and energy minimisation method, we show how a large parameter space can be effectively scanned. By controlling the generation and running of different configurations through a database engine, we are able to not only analyse the data 'on the fly' but also direct the running of jobs and the algorithms for generating further structures. As an exemplar case, we probe the distribution of Al and extra-framework cations in the structure of the zeolite Mordenite. We compare our computed unit cells with experiment and find that whilst there is excellent correlation between computed and experimentally derived unit cell volumes, cation positioning and short-range Al ordering (i.e. near neighbour environment), there remains some discrepancy in the distribution of Al throughout the framework. We also show that stability-structure correlations only become apparent once a sufficiently large sample is used. - Graphical Abstract: Aluminium distributions in zeolites are determined using e-science methods. Highlights: → Use of e-science methods to search configurationally space. → Automated control of space searching. → Identify key structural features conveying stability. → Improved correlation of computed structures with experimental data.

  7. Complex of structural roentgenometric and optical parameters of chest X-ray picture for automated fluorograms processing

    International Nuclear Information System (INIS)

    Rodzaevskij, S.A.

    1986-01-01

    The formalized description necessary for the development of algorithms for determination of main object boundaries by the roentgenologic picture during computerized photoroentgenograms processing is drawn up on the basis of the complex of structural roentgenometric parameters of the chest X-ray picture

  8. Structure, Dynamics, and Kinetics of Weak Protein-Protein Complexes from NMR Spin Relaxation Measurements of Titrated Solutions

    International Nuclear Information System (INIS)

    Salmon, L.; Licinio, A.; Jensen, M.R.; Blackledge, M.; Ortega Roldan, J.L.; Van Nuland, N.; Lescop, E.

    2011-01-01

    We have recently presented a titration approach for the determination of residual dipolar couplings (RDCs) from experimentally inaccessible complexes. Here, we extend this approach to the measurement of 15 N spin relaxation rates and demonstrate that this can provide long-range structural, dynamic, and kinetic information about these elusive systems. (authors)

  9. Determination of nonmetallic elements in actinide complexes by oxygen flask combustion (OFC) (Part 2). Sulphur

    International Nuclear Information System (INIS)

    Ruikar, P.B.; Nagar, M.S.; Subramanian, M.S.

    1989-01-01

    This report describes the determination of sulphur in metallic complexes by oxygen flask combustion followed by conductivity titration with standard barium acetate solution in alcoholic medium and lead electrode titration using a lead ion sensitive electrode. Various organic ligands and uranyl and plutonyl synergistic complexes have been analysed by both these methods and the precision and accuracy of the results have been found to be satisfactory. (author). 12 refs., 12 tabs

  10. Simulation of complex data structures for planning of studies with focus on biomarker comparison.

    Science.gov (United States)

    Schulz, Andreas; Zöller, Daniela; Nickels, Stefan; Beutel, Manfred E; Blettner, Maria; Wild, Philipp S; Binder, Harald

    2017-06-13

    There are a growing number of observational studies that do not only focus on single biomarkers for predicting an outcome event, but address questions in a multivariable setting. For example, when quantifying the added value of new biomarkers in addition to established risk factors, the aim might be to rank several new markers with respect to their prediction performance. This makes it important to consider the marker correlation structure for planning such a study. Because of the complexity, a simulation approach may be required to adequately assess sample size or other aspects, such as the choice of a performance measure. In a simulation study based on real data, we investigated how to generate covariates with realistic distributions and what generating model should be used for the outcome, aiming to determine the least amount of information and complexity needed to obtain realistic results. As a basis for the simulation a large epidemiological cohort study, the Gutenberg Health Study was used. The added value of markers was quantified and ranked in subsampling data sets of this population data, and simulation approaches were judged by the quality of the ranking. One of the evaluated approaches, the random forest, requires original data at the individual level. Therefore, also the effect of the size of a pilot study for random forest based simulation was investigated. We found that simple logistic regression models failed to adequately generate realistic data, even with extensions such as interaction terms or non-linear effects. The random forest approach was seen to be more appropriate for simulation of complex data structures. Pilot studies starting at about 250 observations were seen to provide a reasonable level of information for this approach. We advise to avoid oversimplified regression models for simulation, in particular when focusing on multivariable research questions. More generally, a simulation should be based on real data for adequately reflecting

  11. Structural and functional insights into the malaria parasite moving junction complex.

    Directory of Open Access Journals (Sweden)

    Brigitte Vulliez-Le Normand

    Full Text Available Members of the phylum Apicomplexa, which include the malaria parasite Plasmodium, share many features in their invasion mechanism in spite of their diverse host cell specificities and life cycle characteristics. The formation of a moving junction (MJ between the membranes of the invading apicomplexan parasite and the host cell is common to these intracellular pathogens. The MJ contains two key parasite components: the surface protein Apical Membrane Antigen 1 (AMA1 and its receptor, the Rhoptry Neck Protein (RON complex, which is targeted to the host cell membrane during invasion. In particular, RON2, a transmembrane component of the RON complex, interacts directly with AMA1. Here, we report the crystal structure of AMA1 from Plasmodium falciparum in complex with a peptide derived from the extracellular region of PfRON2, highlighting clear specificities of the P. falciparum RON2-AMA1 interaction. The receptor-binding site of PfAMA1 comprises the hydrophobic groove and a region that becomes exposed by displacement of the flexible Domain II loop. Mutations of key contact residues of PfRON2 and PfAMA1 abrogate binding between the recombinant proteins. Although PfRON2 contacts some polymorphic residues, binding studies with PfAMA1 from different strains show that these have little effect on affinity. Moreover, we demonstrate that the PfRON2 peptide inhibits erythrocyte invasion by P. falciparum merozoites and that this strong inhibitory potency is not affected by AMA1 polymorphisms. In parallel, we have determined the crystal structure of PfAMA1 in complex with the invasion-inhibitory peptide R1 derived by phage display, revealing an unexpected structural mimicry of the PfRON2 peptide. These results identify the key residues governing the interactions between AMA1 and RON2 in P. falciparum and suggest novel approaches to antimalarial therapeutics.

  12. Simulation of complex data structures for planning of studies with focus on biomarker comparison

    Directory of Open Access Journals (Sweden)

    Andreas Schulz

    2017-06-01

    Full Text Available Abstract Background There are a growing number of observational studies that do not only focus on single biomarkers for predicting an outcome event, but address questions in a multivariable setting. For example, when quantifying the added value of new biomarkers in addition to established risk factors, the aim might be to rank several new markers with respect to their prediction performance. This makes it important to consider the marker correlation structure for planning such a study. Because of the complexity, a simulation approach may be required to adequately assess sample size or other aspects, such as the choice of a performance measure. Methods In a simulation study based on real data, we investigated how to generate covariates with realistic distributions and what generating model should be used for the outcome, aiming to determine the least amount of information and complexity needed to obtain realistic results. As a basis for the simulation a large epidemiological cohort study, the Gutenberg Health Study was used. The added value of markers was quantified and ranked in subsampling data sets of this population data, and simulation approaches were judged by the quality of the ranking. One of the evaluated approaches, the random forest, requires original data at the individual level. Therefore, also the effect of the size of a pilot study for random forest based simulation was investigated. Results We found that simple logistic regression models failed to adequately generate realistic data, even with extensions such as interaction terms or non-linear effects. The random forest approach was seen to be more appropriate for simulation of complex data structures. Pilot studies starting at about 250 observations were seen to provide a reasonable level of information for this approach. Conclusions We advise to avoid oversimplified regression models for simulation, in particular when focusing on multivariable research questions. More generally

  13. Linking Wave Forcing to Coral Cover and Structural Complexity Across Coral Reef Flats

    Science.gov (United States)

    Harris, D. L.; Rovere, A.; Parravicini, V.; Casella, E.

    2015-12-01

    The hydrodynamic regime is a significant component in the geomorphic and ecological development of coral reefs. The energy gradients and flow conditions generated by the breaking and transformation of waves across coral reef crests and flats drive changes in geomorphic structure, and coral growth form and distribution. One of the key aspects in regulating the wave energy propagating across reef flats is the rugosity or roughness of the benthic substrate. Rugosity and structural complexity of coral reefs is also a key indicator of species diversity, ecological functioning, and reef health. However, the links between reef rugosity, coral species distribution and abundance, and hydrodynamic forcing are poorly understood. In this study we examine this relationship by using high resolution measurement of waves in the surf zone and coral reef benthic structure.Pressure transducers (logging at 4 Hz) were deployed in cross reef transects at two sites (Tiahura and Ha'apiti reef systems) in Moorea, French Polynesia with wave characteristics determined on a wave by wave basis. A one dimensional hydrodynamic model (XBeach) was calibrated from this data to determine wave processes on the reef flats under average conditions. Transects of the reef benthic structure were conducted using photographic analysis and the three dimensional reef surface was constructed using structure from motion procedures. From this analysis reef rugosity, changes in coral genus and growth form, and across reef shifts in benthic community were determined. The results show clear changes in benthic assemblages along wave energy gradients with some indication of threshold values of wave induced bed shear stress above which live coral cover was reduced. Reef rugosity was shown to be significantly along the cross-reef transect which has important implications for accurate assessment of wave dissipation across coral reef flats. Links between reef rugosity and coral genus were also observed and may indicate

  14. Structures of RNA Polymerase Closed and Intermediate Complexes Reveal Mechanisms of DNA Opening and Transcription Initiation.

    Science.gov (United States)

    Glyde, Robert; Ye, Fuzhou; Darbari, Vidya Chandran; Zhang, Nan; Buck, Martin; Zhang, Xiaodong

    2017-07-06

    Gene transcription is carried out by RNA polymerases (RNAPs). For transcription to occur, the closed promoter complex (RPc), where DNA is double stranded, must isomerize into an open promoter complex (RPo), where the DNA is melted out into a transcription bubble and the single-stranded template DNA is delivered to the RNAP active site. Using a bacterial RNAP containing the alternative σ 54 factor and cryoelectron microscopy, we determined structures of RPc and the activator-bound intermediate complex en route to RPo at 3.8 and 5.8 Å. Our structures show how RNAP-σ 54 interacts with promoter DNA to initiate the DNA distortions required for transcription bubble formation, and how the activator interacts with RPc, leading to significant conformational changes in RNAP and σ 54 that promote RPo formation. We propose that DNA melting is an active process initiated in RPc and that the RNAP conformations of intermediates are significantly different from that of RPc and RPo. Copyright © 2017 The Author(s). Published by Elsevier Inc. All rights reserved.

  15. A constraint logic programming approach to associate 1D and 3D structural components for large protein complexes.

    Science.gov (United States)

    Dal Palù, Alessandro; Pontelli, Enrico; He, Jing; Lu, Yonggang

    2007-01-01

    The paper describes a novel framework, constructed using Constraint Logic Programming (CLP) and parallelism, to determine the association between parts of the primary sequence of a protein and alpha-helices extracted from 3D low-resolution descriptions of large protein complexes. The association is determined by extracting constraints from the 3D information, regarding length, relative position and connectivity of helices, and solving these constraints with the guidance of a secondary structure prediction algorithm. Parallelism is employed to enhance performance on large proteins. The framework provides a fast, inexpensive alternative to determine the exact tertiary structure of unknown proteins.

  16. The local structure of U(VI)-ferri-hydrite sorption complexes revisited: EXAFS spectroscopy and Monte-Carlo simulations

    International Nuclear Information System (INIS)

    Rossberg, A.; Ulrich, K.U.; Scheinost, A.C.

    2005-01-01

    Full text of publication follows: EXAFS analysis of actinyl sorption complexes is a complicated task due to the presence of overlapping shells, structural disorder and the presence of multiple scattering paths due to the specific actinyl structure. Hence often controversial interpretations arise from conventional shell fitting. A typical example is the proposed formation of ternary uranyl carbonato surface complexes on ferri-hydrite, where a peak at ∼2.4 Angstrom in the Fourier transform is explained by backscattering carbon atoms at 2.86-2.94 Angstrom. While such ternary carbonate complexes have been confirmed by complementary techniques like FTIR and electrophoretic mobility measurements, the EXAFS peak shows even up in those uranyl ferri-hydrite systems, where great care has been taken to keep the system carbonate-free, rendering an EXAFS fit with carbon meaningless. To overcome this common problem of EXAFS shell fitting, we developed a new analysis approach based on Monte-Carlo simulations coupled to theoretical EXAFS modeling using FEFF. Here, the position of the uranyl atom is first refined in relation to a given ferri-hydrite surface structure. In a second step, the whole complex structure is refined to allow for e.g. surface relaxation effects. Using this approach, a match to the experimental EXAFS spectra of U(VI) ferri-hydrite complexes without carbonate could be achieved. The local structure indicates a mononuclear bidentate (edge-sharing) surface complex, which was identified for the first time by EXAFS spectroscopy. Further fits were performed to elucidate the influence of carbonate and other anions on the structure of the surface complex. The results demonstrate the potential of the Monte-Carlo approach for determining the structure of actinyl surface complexes. (authors)

  17. Group actions, non-Kähler complex manifolds and SKT structures

    Directory of Open Access Journals (Sweden)

    Poddar Mainak

    2018-02-01

    Full Text Available We give a construction of integrable complex structures on the total space of a smooth principal bundle over a complex manifold, with an even dimensional compact Lie group as structure group, under certain conditions. This generalizes the constructions of complex structure on compact Lie groups by Samelson and Wang, and on principal torus bundles by Calabi-Eckmann and others. It also yields large classes of new examples of non-Kähler compact complex manifolds. Moreover, under suitable restrictions on the base manifold, the structure group, and characteristic classes, the total space of the principal bundle admits SKT metrics. This generalizes recent results of Grantcharov et al. We study the Picard group and the algebraic dimension of the total space in some cases. We also use a slightly generalized version of the construction to obtain (non-Kähler complex structures on tangential frame bundles of complex orbifolds.

  18. Translational Capacity of a Cell Is Determined during Transcription Elongation via the Ccr4-Not Complex

    Directory of Open Access Journals (Sweden)

    Ishaan Gupta

    2016-05-01

    Full Text Available The current understanding of gene expression considers transcription and translation to be independent processes. Challenging this notion, we found that translation efficiency is determined during transcription elongation through the imprinting of mRNAs with Not1, the central scaffold of the Ccr4-Not complex. We determined that another subunit of the complex, Not5, defines Not1 binding to specific mRNAs, particularly those produced from ribosomal protein genes. This imprinting mechanism specifically regulates ribosomal protein gene expression, which in turn determines the translational capacity of cells. We validate our model by SILAC and polysome profiling experiments. As a proof of concept, we demonstrate that enhanced translation compensates for transcriptional elongation stress. Taken together, our data indicate that in addition to defining mRNA stability, components of the Ccr4-Not imprinting complex regulate RNA translatability, thus ensuring global gene expression homeostasis.

  19. Ring and Volcano Structures Formed by a Metal Dipyrromethene Complex

    Energy Technology Data Exchange (ETDEWEB)

    Son, Seung Bae; Hahn, Jae Ryang [Chonbuk National Univ., Jeonju (Korea, Republic of); Miao, Qing; Shin, Jiyoung; Dolphin, David [Univ. of British Columbia, Columbia (Canada)

    2014-06-15

    Dichloromethane liquid droplets containing a cobalt dipyrromethene trimer deposited on a graphite surface were found to form coffee ring, toroid ring, or volcano dot structures due to the redistribution of the solute during solvent evaporation. The shapes and size distributions of the ring structures depended on the drying temperature. The shape differences were attributed to the fact that the solvent evaporation rate controlled the self-assembly process that yielded the coffee stain and pinhole structures.

  20. Temperature field simulation of complex structures in fire environment

    International Nuclear Information System (INIS)

    Li Weifen; Hao Zhiming; Li Minghai

    2010-01-01

    In this paper, the typical model of the system of dangerous goods - steel - wood composite structure including components of explosives is used as the research object. Using MARC program, the temperature field of the structure in the fire environment is simulated. Radiation, conduction and convection heat transfer within the gap of the structure are taken into account, contact heat transfer is also considered. The phenomenon of thermal decomposition of wood in high temperature is deal with by equivalent method. The results show that the temperature of the explosives is not high in the fire environment. The timber inside the composite structure has played a very good insulation effect of explosives.

  1. New technique to determine beta half-lives in complex background conditions

    International Nuclear Information System (INIS)

    Kurtukian-Nieto, T.; Benlliure, J.; Casarejos, E.; Cortina-Gil, D.; Fernandez-Ordonez, M.; Pereira, J.; Schmidt, K.H.; Becker, F.; Henzlova, D.; Yordanov, O.; Audouin, L.; Blank, B.; Giovinazzo, J.; Jurado, B.; Rejmund, F.

    2008-01-01

    Very neutron-rich nuclei near the A = 195 r-process waiting point were produced as projectile fragments from a 208 Pb primary beam at GSI, Darmstadt, by cold fragmentation. After in-flight separation, the fragments were implanted in an active catcher, and time correlations to the subsequent beta-decay were established. Due to the periodic operation cycles of the synchrotron, providing the primary beam, the background shows a complex time structure, which prevents applying well established analytical methods to extract the half-life information. A new mathematical analysis method has been developed, which is based on a Monte Carlo code, simulating the time sequence of implantation and beta detection according to the experimental conditions, leaving the beta lifetimes and the beta detection efficiency as free parameters. In addition, both the analysis of the experimental data and the simulation were performed in time-reversed sequence. The ratio of forward/backward time spectra contains the information of the 'true' fragment-beta correlations. Half-lives were obtained from two-dimensional fits of the measured and simulated ratios of time correlations in forward- and backward-time direction by the least-squares method, being the lifetime and the beta-detection efficiency the two fitting parameters. Half-lives of 8 heavy neutron-rich nuclei approaching the r-process waiting point A = 195 have been determined. (authors)

  2. X-ray structure determination and deuteration of nattokinase

    International Nuclear Information System (INIS)

    Yanagisawa, Yasuhide; Chatake, Toshiyuki; Naito, Sawa; Ohsugi, Tadanori; Yatagai, Chieko; Sumi, Hiroyuki; Kawaguchi, Akio; Chiba-Kamosida, Kaori; Ogawa, Megumi; Adachi, Tatsumi; Morimoto, Yukio

    2013-01-01

    X-ray structure determination and deuteration of nattokinase were performed to facilitate neutron crystallographic analysis. Nattokinase (NK) is a strong fibrinolytic enzyme, which is produced in abundance by Bacillus subtilis natto. Although NK is a member of the subtilisin family, it displays different substrate specificity when compared with other subtilisins. The results of molecular simulations predict that hydrogen arrangements around Ser221 at the active site probably account for the substrate specificity of NK. Therefore, neutron crystallographic analysis should provide valuable information that reveals the enzymatic mechanism of NK. In this report, the X-ray structure of the non-hydrogen form of undeuterated NK was determined, and the preparation of deuterated NK was successfully achieved. The non-hydrogen NK structure was determined at 1.74 Å resolution. The three-dimensional structures of NK and subtilisin E from Bacillus subtilis DB104 are near identical. Deuteration of NK was carried out by cultivating Bacillus subtilis natto in deuterated medium. The D 2 O resistant strain of Bacillus subtilis natto was obtained by successive cultivation rounds, in which the concentration of D 2 O in the medium was gradually increased. NK was purified from the culture medium and its activity was confirmed by the fibrin plate method. The results lay the framework for neutron protein crystallography analysis

  3. X-ray structure determination and deuteration of nattokinase

    Energy Technology Data Exchange (ETDEWEB)

    Yanagisawa, Yasuhide [Chiba Institute of Science, 15-8 Shiomi-cho, Cho-shi, Chiba 288-025 (Japan); Chatake, Toshiyuki [Kyoto University, Asashironishi 2, Kumatori, Osaka 590-0494 (Japan); Naito, Sawa; Ohsugi, Tadanori; Yatagai, Chieko; Sumi, Hiroyuki [Kurashiki University of Science and the Arts, 2640 Nishinoura, Tsurajima-cho, Kurashiki, Okayama 712-8505 (Japan); Kawaguchi, Akio [Kyoto University, Asashironishi 2, Kumatori, Osaka 590-0494 (Japan); Chiba-Kamosida, Kaori [Nippon Advanced Technology Co. Ltd, J-PARC, 2-4 Shirane Shirakata, Tokai, Ibaraki 319-1195 (Japan); Ogawa, Megumi; Adachi, Tatsumi [Chiba Institute of Science, 15-8 Shiomi-cho, Cho-shi, Chiba 288-025 (Japan); Morimoto, Yukio [Kyoto University, Asashironishi 2, Kumatori, Osaka 590-0494 (Japan)

    2013-11-01

    X-ray structure determination and deuteration of nattokinase were performed to facilitate neutron crystallographic analysis. Nattokinase (NK) is a strong fibrinolytic enzyme, which is produced in abundance by Bacillus subtilis natto. Although NK is a member of the subtilisin family, it displays different substrate specificity when compared with other subtilisins. The results of molecular simulations predict that hydrogen arrangements around Ser221 at the active site probably account for the substrate specificity of NK. Therefore, neutron crystallographic analysis should provide valuable information that reveals the enzymatic mechanism of NK. In this report, the X-ray structure of the non-hydrogen form of undeuterated NK was determined, and the preparation of deuterated NK was successfully achieved. The non-hydrogen NK structure was determined at 1.74 Å resolution. The three-dimensional structures of NK and subtilisin E from Bacillus subtilis DB104 are near identical. Deuteration of NK was carried out by cultivating Bacillus subtilis natto in deuterated medium. The D{sub 2}O resistant strain of Bacillus subtilis natto was obtained by successive cultivation rounds, in which the concentration of D{sub 2}O in the medium was gradually increased. NK was purified from the culture medium and its activity was confirmed by the fibrin plate method. The results lay the framework for neutron protein crystallography analysis.

  4. Overconfidence, Managerial Optimism, and the Determinants of Capital Structure

    Directory of Open Access Journals (Sweden)

    Alexandre di Miceli da Silveira

    2008-12-01

    Full Text Available This research examines the determinants of the capital structure of firms introducing a behavioral perspective that has received little attention in corporate finance literature. The following central hypothesis emerges from a set of recently developed theories: firms managed by optimistic and/or overconfident people will choose more levered financing structures than others, ceteris paribus. We propose different proxies for optimism/overconfidence, based on the manager’s status as an entrepreneur or non-entrepreneur, an idea that is supported by theories and solid empirical evidence, as well as on the pattern of ownership of the firm’s shares by its manager. The study also includes potential determinants of capital structure used in earlier research. We use a sample of Brazilian firms listed in the Sao Paulo Stock Exchange (Bovespa in the years 1998 to 2003. The empirical analysis suggests that the proxies for the referred cognitive biases are important determinants of capital structure. We also found as relevant explanatory variables: profitability, size, dividend payment and tangibility, as well as some indicators that capture the firms’ corporate governance standards. These results suggest that behavioral approaches based on human psychology research can offer relevant contributions to the understanding of corporate decision making.

  5. [Characterization of the Structure of the Prokaryotic Complex of Antarctic Permafrost by Molecular Genetic Techniques].

    Science.gov (United States)

    Manucharova, N A; Trosheva, E V; Kol'tsova, E M; Demkina, E V; Karaevskaya, E V; Rivkina, E M; Mardanov, A V; El'-Registan, G I

    2016-01-01

    A prokaryotic mesophilic organotrophic community responsible for 10% of the total microbial number determined by epifluorescence microscopy was reactivated in the samples ofAntarctic permafrost retrieved from the environment favoring long-term preservation of microbial communities (7500 years). No culturable forms were obtained without resuscitation procedures (CFU = 0). Proteobacteria, Actinobacteria, and Firmicutes were the dominant microbial groups in the complex. Initiation of the reactivated microbial complex by addition of chitin (0.1% wt/vol) resulted in an increased share of metabolically active biomass (up to 50%) due to the functional domination of chitinolytics caused by the target resource. Thus, sequential application of resuscitation procedures and initiation of a specific physiological group (in this case, chitinolytics) to a permafrost-preserved microbial community made it possible to reveal a prokaryotic complex capable of reversion of metabolic activity (FISH data), to determine its phylogenetic structure by metagenomic anal-ysis, and to isolate a pure culture of the dominant microorganism with high chitinolytic activity.

  6. Iron-dextran complex: geometrical structure and magneto-optical features.

    Science.gov (United States)

    Graczykowski, Bartłomiej; Dobek, Andrzej

    2011-11-15

    Molecular mass of the iron-dextran complex (M(w)=1133 kDa), diameter of its particles (∼8.3 nm) and the content of iron ions in the complex core (N(Fe)=6360) were determined by static light scattering, measurements of refractive index increment and the Cotton-Mouton effect in solution. The known number of iron ions permitted the calculation of the permanent magnetic dipole moment value to be μ(Fe)=3.17×10(-18) erg Oe(-1) and the determination of anisotropy of linear magneto-optical polarizabilities components as Δχ=9.2×10(-21) cm(3). Knowing both values and the value of the mean linear optical polarizability α=7.3×10(-20) cm(3), it was possible to show that the total measured CM effect was due to the reorientation of the permanent and the induced magnetic dipole moments of the complex. Analysis of the measured magneto-optical birefringence indicated very small optical anisotropy of linear optical polarizability components, κ(α), which suggested a homogeneous structure of particles of spherical symmetry. Copyright © 2011 Elsevier Inc. All rights reserved.

  7. Structural basis of RNA folding and recognition in an AMP-RNA aptamer complex.

    Science.gov (United States)

    Jiang, F; Kumar, R A; Jones, R A; Patel, D J

    1996-07-11

    The catalytic properties of RNA and its well known role in gene expression and regulation are the consequence of its unique solution structures. Identification of the structural determinants of ligand recognition by RNA molecules is of fundamental importance for understanding the biological functions of RNA, as well as for the rational design of RNA Sequences with specific catalytic activities. Towards this latter end, Szostak et al. used in vitro selection techniques to isolate RNA sequences ('aptamers') containing a high-affinity binding site for ATP, the universal currency of cellular energy, and then used this motif to engineer ribozymes with polynucleotide kinase activity. Here we present the solution structure, as determined by multidimensional NMR spectroscopy and molecular dynamics calculations, of both uniformly and specifically 13C-, 15N-labelled 40-mer RNA containing the ATP-binding motif complexed with AMP. The aptamer adopts an L-shaped structure with two nearly orthogonal stems, each capped proximally by a G x G mismatch pair, binding the AMP ligand at their junction in a GNRA-like motif.

  8. Theoretical study of the structure and reactivity of lanthanide and actinide based organometallic complexes; Etude theorique de la structure et de la reactivite de complexes organometalliques de lanthanides et d'actinides

    Energy Technology Data Exchange (ETDEWEB)

    Barros, N

    2007-06-15

    In this PhD thesis, lanthanide and actinide based organometallic complexes are studied using quantum chemistry methods. In a first part, the catalytic properties of organo-lanthanide compounds are evaluated by studying two types of reactions: the catalytic hydro-functionalization of olefins and the polymerisation of polar monomers. The reaction mechanisms are theoretically determined and validated, and the influence of possible secondary non productive reactions is envisaged. A second part focuses on uranium-based complexes. Firstly, the electronic structure of uranium metallocenes is analysed. An analogy with the uranyl compounds is proposed. In a second chapter, two isoelectronic complexes of uranium IV are studied. After validating the use of DFT methods for describing the electronic structure and the reactivity of these compounds, it is shown that their reactivity difference can be related to a different nature of chemical bonding in these complexes. (author)

  9. Crystal structure of a complex of human chymase with its benzimidazole derived inhibitor

    International Nuclear Information System (INIS)

    Matsumoto, Yoshiyuki; Kakuda, Shinji; Koizumi, Masahiro; Mizuno, Tsuyoshi; Muroga, Yumiko; Kawamura, Takashi; Takimoto-Kamimura, Midori

    2013-01-01

    The crystal structure of human chymase complexed with a novel benzimidazole inhibitor, TJK002, was determined at 2.8 Å resolution. The present study shows that the benzimidazole ring of the inhibitor takes the stable stacking interaction with the protonated His57 in the catalytic domain of human chymase. The crystal structure of human chymase complexed with a novel benzimidazole inhibitor, TJK002, was determined at 2.8 Å resolution. The X-ray crystallographic study shows that the benzimidazole inhibitor forms a non-covalent interaction with the catalytic domain of human chymase. The hydrophobic fragment of the inhibitor occupies the S1 pocket. The carboxylic acid group of the inhibitor forms hydrogen bonds with the imidazole N(∊) atom of His57 and/or the O(γ) atom of Ser195 which are members of the catalytic triad. This imidazole ring of His57 induces π–π stacking to the benzene ring of the benzimidazole scaffold as P2 moiety. Fragment molecular orbital calculation of the atomic coordinates by X-ray crystallography shows that this imidazole ring of His57 could be protonated with the carboxyl group of Asp102 or hydroxyl group of Ser195 and the stacking interaction is stabilized. A new drug design strategy is proposed where the stacking to the protonated imidazole of the drug target protein with the benzimidazole scaffold inhibitor causes unpredicted potent inhibitory activity for some enzymes

  10. Unexpected structural complexity of supernumerary marker chromosomes characterized by microarray comparative genomic hybridization

    Directory of Open Access Journals (Sweden)

    Hing Anne V

    2008-04-01

    Full Text Available Abstract Background Supernumerary marker chromosomes (SMCs are structurally abnormal extra chromosomes that cannot be unambiguously identified by conventional banding techniques. In the past, SMCs have been characterized using a variety of different molecular cytogenetic techniques. Although these techniques can sometimes identify the chromosome of origin of SMCs, they are cumbersome to perform and are not available in many clinical cytogenetic laboratories. Furthermore, they cannot precisely determine the region or breakpoints of the chromosome(s involved. In this study, we describe four patients who possess one or more SMCs (a total of eight SMCs in all four patients that were characterized by microarray comparative genomic hybridization (array CGH. Results In at least one SMC from all four patients, array CGH uncovered unexpected complexity, in the form of complex rearrangements, that could have gone undetected using other molecular cytogenetic techniques. Although array CGH accurately defined the chromosome content of all but two minute SMCs, fluorescence in situ hybridization was necessary to determine the structure of the markers. Conclusion The increasing use of array CGH in clinical cytogenetic laboratories will provide an efficient method for more comprehensive characterization of SMCs. Improved SMC characterization, facilitated by array CGH, will allow for more accurate SMC/phenotype correlation.

  11. Crystal Structure of an L-Carnitine Complex with Pyrogallol[4]arene

    International Nuclear Information System (INIS)

    Fujisawa, I; Takeuchi, D; Kitamura, Y; Okamoto, R; Aoki, K

    2012-01-01

    L-Carnitine is essential for the transport of long-chain fatty acids from cytosol into mitochondria for generating metabolic energy. The survey of crystal structures of carnitine-containing proteins in the Protein Data Bank reveals that carnitine can take several conformations with the quarternary trimethylammonium terminal being always bound to aromatic residues through cation-π interactions in acyltransferases or carnitine-binding proteins. In order to demonstrate the importance of cation-π interaction as a carnitine recognition mechanism in the artificial receptor-ligand system that mimics the carnitine-binding sites, we have determined the crystal structure of a complex formed between L-carnitine and pyrogallol[4]arene (pyrogallol cyclic tetramer: PCT) as a carnitine receptor, 2PCT·2(L-carnitine)·4EtOH. There form two crystallographically independent monomeric [PCT·L-carnitine] substructures, which further form an obliquely arranged capsule-like dimeric [PCT·L-carnitine] 2 structure through a pair of O-H (PCT)···O (L-carnitine) hydrogen bonds. This is the first report of PCT complex with chiral molecules. In each of the two monomeric [PCT·L-carnitine] substructures, the L-carnitine molecule takes the elongated form with an intramolecular hydrogen bond between the hydroxyl group and the carboxylate oxygen, and the cationic trimethylammonium moiety is incorporated into the cavity of the bowl-shaped PCT molecule through cation-π interactions. These features are similar to those at the D-carnitine-binding site in the crystal structure of the glycine betaine/carnitine/choline-binding protein complex.

  12. Building Structural Complexity in Semiconductor Nanocrystals through Chemical Transformations

    Energy Technology Data Exchange (ETDEWEB)

    Sadtler, Bryce F [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

    2009-05-01

    Methods are presented for synthesizing nanocrystal heterostructures comprised of two semiconductor materials epitaxially attached within individual nanostructures. The chemical transformation of cation exchange, where the cations within the lattice of an ionic nanocrystal are replaced with a different metal ion species, is used to alter the chemical composition at specific regions ofa nanocrystal. Partial cation exchange was performed in cadmium sulfide (CdS) nanorods of well-defined size and shape to examine the spatial organization of materials within the resulting nanocrystal heterostructures. The selectivity for cation exchange to take place at different facets of the nanocrystal plays an important role in determining the resulting morphology of the binary heterostructure. The exchange of copper (I) (Cu+) cations in CdS nanorods occurs preferentially at the ends of the nanorods. Theoretical modeling of epitaxial attachments between different facets of CdS and Cu2S indicate that the selectivity for cation exchange at the ends of the nanorods is a result of the low formation energy of the interfaces produced. During silver (I) (Ag+) cation exchange in CdS nanorods, non-selective nucleation of silver sulfide (Ag2S), followed by partial phase segregation leads to significant changes in the spatial arrangement of CdS and Ag2S regions at the exchange reaction proceeds through the nanocrystal. A well-ordered striped pattern of alternating CdS and Ag2S segments is found at intermediate fractions of exchange. The forces mediating this spontaneous process are a combination of Ostwald ripening to reduce the interfacial area along with a strain-induced repulsive interaction between Ag2S segments. To elucidate why Cu+ and Ag+ cation exchange with CdS nanorods produce different morphologies, models for epitaxial attachments between various facets of CdS with Cu2S or

  13. Structural basis for receptor recognition of vitamin-B(12)-intrinsic factor complexes

    DEFF Research Database (Denmark)

    Andersen, Christian Brix Folsted; Madsen, Mette; Storm, Tina

    2010-01-01

    Cobalamin (Cbl, vitamin B(12)) is a bacterial organic compound and an essential coenzyme in mammals, which take it up from the diet. This occurs by the combined action of the gastric intrinsic factor (IF) and the ileal endocytic cubam receptor formed by the 460-kilodalton (kDa) protein cubilin...... and the 45-kDa transmembrane protein amnionless. Loss of function of any of these proteins ultimately leads to Cbl deficiency in man. Here we present the crystal structure of the complex between IF-Cbl and the cubilin IF-Cbl-binding-region (CUB(5-8)) determined at 3.3 A resolution. The structure provides...... of how Cbl indirectly induces ligand-receptor coupling. Finally, the comparison of Ca(2+)-binding CUB domains and the low-density lipoprotein (LDL) receptor-type A modules suggests that the electrostatic pairing of a basic ligand arginine/lysine residue with Ca(2+)-coordinating acidic aspartates...

  14. Complex network perspective on structure and function of ...

    Indian Academy of Sciences (India)

    of community social networks, which are dense node–node links within modules, but have sparser links between ... 3.2 Bow tie structure. The whole metabolic network of S. aureus is then decomposed into four parts based on the 'bow tie' structure (figure 2, table 2). It should be noted that most nodes in S, P and IS parts are ...

  15. Experimental determination of the structure of H3+

    International Nuclear Information System (INIS)

    Gaillard, M.J.; Gemmell, D.S.; Goldring, G.; Levine, I.; Pietsch, W.J.; Poizat, J.C.; Ratkowski, A.J.; Remillieux, J.; Vager, Z.; Zabransky, B.J.

    1978-01-01

    Three different measurements on the structure of the H 3 + molecular ion are reported. The measurements all make use of a new technique: the foil-induced dissociation of a fast molecular-ion beam. It is shown that the structure is equilaterally triangular in shape. The most probable length of side of the triangle is determined by the three measurements to be 0.97 +- 0.03 A, 0.95 +- 0.06 A, and 1.2 +- 0.2 A, respectively

  16. Sulfated oligosaccharide structures, as determined by NMR techniques

    Energy Technology Data Exchange (ETDEWEB)

    Noseda, M.D.; Duarte, M.E.R.; Tischer, C.A.; Gorin, P.A.J. [Parana Univ., Curitiba, PR (Brazil). Dept. De Bioquimica; Cerezo, A.S. [Buenos Aires Univ. Nacional (Argentina). Dept. de Quimica Organica

    1997-12-31

    Carrageenans are sulfated polysaccharides, produced by red seaweeds (Rhodophyta), that have important biological and physico-chemical properties. Using partial autohydrolysis, we obtained sulfated oligosaccharides from a {lambda}-carrageenan (Noseda and Cerezo, 1993). These oligosaccharides are valuable not only for the study of the structures of the parent carrageenans but also for their possible biological activities. In this work we determined the chemical structure of one of the sulfated oligosaccharides using 1D and 2D NMR techniques. (author) 4 refs., 8 figs., 1 tabs.

  17. Taking MAD to the extreme: ultrafast protein structure determination

    International Nuclear Information System (INIS)

    Walsh, M.A.; Dementieva, I.; Evans, G.; Sanishvili, R.; Joachimiak, A.

    1999-01-01

    Multiwavelength anomalous diffraction data were measured in 23 min from a 16 kDa selenomethionyl-substituted protein, producing experimental phases to 2.25 (angstrom) resolution. The data were collected on a mosaic 3 x 3 charge-coupled device using undulator radiation from the Structural Biology Center 19ID beamline at the Argonne National Laboratory's Advanced Photon Source. The phases were independently obtained semiautomatically by two crystallographic program suites, CCP4 and CNS. The quality and speed of this data acquisition exemplify the opportunities at third-generation synchrotron sources for high-throughput protein crystal structure determination

  18. Implantation measurements to determine tritium permeation in first wall structures

    International Nuclear Information System (INIS)

    Holland, D.F.; Causey, R.A.

    1983-01-01

    A principal safety concern for a D-T burning fusion reactor is release of tritium during routine operation. Tritium implantation into first wall structures, and subsequent permeation into coolants, is potentially an important source of tritium loss. This paper reports on an experiment in which an ion accelerator was used to implant deuterium atoms in a stainless steel disk to simulate tritium implantation in first wall structures. The permeation rate was measured under various operating conditions. These results were used in the TMAP computer code to determine potential tritium loss rates for fusion reactors

  19. DETERMINANT FACTORS OF THE CAPITAL STRUCTURE OF BRAZILIAN TECHNOLOGY COMPANIES

    Directory of Open Access Journals (Sweden)

    Camila Freitas Sant´Ana

    2015-12-01

    Full Text Available The purpose of this study is to identify determinant factors of the capital structure of Brazilian technology companies. The research was characterized as descriptive, document and quantitative, consisting of 21 companies in the communications, telecommunications and digital industry, according to the Exame magazine ranking. The analysis was established from 2009 to 2013 using panel data regression. The results indicate that the growth rate of capital and control type have a positive relationship with the general and long-term debt. However, it was found that company size, profitability and type of capital point to a negative relationship with the capital structure.

  20. Using Plants to Explore the Nature & Structural Complexity of Life

    Science.gov (United States)

    Howard, Ava R.

    2014-01-01

    Use of real specimens brings the study of biology to life. This activity brings easily acquired plant specimens into the classroom to tackle common alternative conceptions regarding life, size, complexity, the nature of science, and plants as multicellular organisms. The activity occurs after a discussion of the characteristics of life and engages…

  1. Shear wave velocity structure of the Bushveld Complex, South Africa

    CSIR Research Space (South Africa)

    Kgaswane, EM

    2012-07-01

    Full Text Available crustal layers may be as high as 3.7–3.8 km/s, consistent with the presence of mafic lithologies. These results favor a continuous-sheet model for the Bushveld Complex in which the outcropping mafic layers of the western and eastern limbs are continuous...

  2. Structure and Stability of Complex Coacervate Core Micelles with Lysozyme

    NARCIS (Netherlands)

    Lindhoud, Saskia; de Vries, Renko; Norde, Willem; Cohen Stuart, Martinus Abraham

    2007-01-01

    Encapsulation of enzymes by polymers is a promising method to influence their activity and stability. Here, we explore the use of complex coacervate core micelles for encapsulation of enzymes. The core of the micelles consists of negatively charged blocks of the diblock copolymer PAA42PAAm417 and

  3. Structure and stability of complex coacervate core micelles with lysozyme

    NARCIS (Netherlands)

    Lindhoud, Saskia; de Vries, Renko; Norde, Willem; Cohen Stuart, Martien A.

    Encapsulation of enzymes by polymers is a promising method to influence their activity and stability. Here, we explore the use of complex coacervate core micelles for encapsulation of enzymes. The core of the micelles consists of negatively charged blocks of the diblock copolymer PAA(42)PAAm(417)

  4. Complexometric determination: Part I - EDTA and complex formation with the Cu2+ ion

    Directory of Open Access Journals (Sweden)

    Rajković Miloš B.

    2002-01-01

    Full Text Available Compounds forming very stable complexes - chelates, have a wide field of application in analytical chemistry. The most famous group of these compounds are complexons. Complexons represent organic polyaminocarbonic acids as for example ethylenediaminetetraacetic acid (EDTA and its salts. The EDTA molecule has six coordinative sites. It is a hexadentate ligands i.e. it has two binding nitrogen atoms and four oxygen atoms from carboxyl groups and it forms complexes with almost all metal ions. EDTA as a tetraprotonic acid, H4Y disociates through four steps, yielding the ions HsY-, H2Y2-, HY3- and Y4-. Which of the EDTA forms will be encountered in a solution, depends on the pH. Due to the poor solubility of EDTA in pure water, as well as in most organic solvents, the disodium salt of EDTA Na2H2Y-2H2O, under the commercial name complexon III, is utilized for analytical determinations. In water, EDTA forms soluble, stabile chelate complexes with all cations, at the molar ratio 1:1, regardless of the charge of the metal ion. In contrast to other equilibria, which are mainly defined by Le Chatellier's principle, equilibria related to metal-EDTA complex formation are also dependent on the influence of the secondary equilibria of EDTA complex formation. Complexing reactions, which are equilibrium reactions, are simultaneously influenced by the following factors: solution pH and the presence of complexing agents which may also form a stabile complex with metal ions. The secondary reaction influence may be viewed and monitored through conditional stability constants. In the first part of the paper, the reaction of the formation of the Cu2+-ion complex with EDTA is analyzed beginning from the main reaction through various influences of secondary reactions on the complex Cu2+-EDTA: pH effect, complexation effect and hydrolysis effect. The equations are given for conditional stability constants, which include equilibrium reactions under actual conditions.

  5. Lutetium(III) aqua ion: On the dynamical structure of the heaviest lanthanoid hydration complex

    Energy Technology Data Exchange (ETDEWEB)

    Sessa, Francesco; D’Angelo, Paola, E-mail: p.dangelo@uniroma1.it [Dipartimento di Chimica, Università di Roma “La Sapienza,” P. le A. Moro 5, 00185 Roma (Italy); Spezia, Riccardo [CNRS, UMR 8587, Laboratoire Analyse et Modelisation Pour la Biologie et l’Environnement, Université d’Evry Val d’Essonne, Blvd. F. Mitterrand, 91025 Evry Cedex (France)

    2016-05-28

    The structure and dynamics of the lutetium(III) ion in aqueous solution have been investigated by means of a polarizable force field molecular dynamics (MD). An 8-fold square antiprism (SAP) geometry has been found to be the dominant configuration of the lutetium(III) aqua ion. Nevertheless, a low percentage of 9-fold complexes arranged in a tricapped trigonal prism (TTP) geometry has been also detected. Dynamic properties have been explored by carrying out six independent MD simulations for each of four different temperatures: 277 K, 298 K, 423 K, 632 K. The mean residence time of water molecules in the first hydration shell at room temperature has been found to increase as compared to the central elements of the lanthanoid series in agreement with previous experimental findings. Water exchange kinetic rate constants at each temperature and activation parameters of the process have been determined from the MD simulations. The obtained structural and dynamical results suggest that the water exchange process for the lutetium(III) aqua ion proceeds with an associative mechanism, in which the SAP hydration complex undergoes temporary structural changes passing through a 9-fold TTP intermediate. Such results are consistent with the water exchange mechanism proposed for heavy lanthanoid atoms.

  6. Structure of local interactions in complex financial dynamics.

    Science.gov (United States)

    Jiang, X F; Chen, T T; Zheng, B

    2014-06-17

    With the network methods and random matrix theory, we investigate the interaction structure of communities in financial markets. In particular, based on the random matrix decomposition, we clarify that the local interactions between the business sectors (subsectors) are mainly contained in the sector mode. In the sector mode, the average correlation inside the sectors is positive, while that between the sectors is negative. Further, we explore the time evolution of the interaction structure of the business sectors, and observe that the local interaction structure changes dramatically during a financial bubble or crisis.

  7. A formalism for scattering of complex composite structures. I. Applications to branched structures of asymmetric sub-units

    DEFF Research Database (Denmark)

    Svaneborg, Carsten; Pedersen, Jan Skov

    2012-01-01

    to structural connectivity is completely decoupled from internal structure of the sub-units. This allows sub-units to be replaced by more complex structures. We illustrate the physical interpretation of the formalism diagrammatically. By applying a self-consistency requirement, we derive the pair distributions...

  8. Determination of phosphorus and silicon in tungsten trioxide as reduced molybdotungsten complexes without matrix separation

    International Nuclear Information System (INIS)

    Chkanikova, O.K.; Dorokhova, E.N.

    1979-01-01

    Studied are conditions of formation and reduction of molybdotungsten phosphorus (MTPC) and molybdotungsten silicon (MTSC) complexes at high excess of the ligand. It is established that MTPC are formed in a wide pH range, limited by aggregate stability of the solution (pH 4.5). Using the method of isomolar series it is shown that at pH 1.2 a complex with one Mo atom in coordination sphere is formed, at pH 3.2 - with two Mo atoms. Spectrophotometric method of phosphorus and silicon determination of tungsten trioxide without the base separation is developed. The method is based on silicon determination after MTPC decomposition in the presence of citric acid and determination of silicon and phosphorus sum under conditions of MTPC formation in the presence of oxalic acid. Phosphorus amount is determined according to the difference

  9. Crystal structure of Clostridium botulinum whole hemagglutinin reveals a huge triskelion-shaped molecular complex.

    Science.gov (United States)

    Amatsu, Sho; Sugawara, Yo; Matsumura, Takuhiro; Kitadokoro, Kengo; Fujinaga, Yukako

    2013-12-06

    Clostridium botulinum HA is a component of the large botulinum neurotoxin complex and is critical for its oral toxicity. HA plays multiple roles in toxin penetration in the gastrointestinal tract, including protection from the digestive environment, binding to the intestinal mucosal surface, and disruption of the epithelial barrier. At least two properties of HA contribute to these roles: the sugar-binding activity and the barrier-disrupting activity that depends on E-cadherin binding of HA. HA consists of three different proteins, HA1, HA2, and HA3, whose structures have been partially solved and are made up mainly of β-strands. Here, we demonstrate structural and functional reconstitution of whole HA and present the complete structure of HA of serotype B determined by x-ray crystallography at 3.5 Å resolution. This structure reveals whole HA to be a huge triskelion-shaped molecule. Our results suggest that whole HA is functionally and structurally separable into two parts: HA1, involved in recognition of cell-surface carbohydrates, and HA2-HA3, involved in paracellular barrier disruption by E-cadherin binding.

  10. The potential for biological structure determination with pulsed neutrons

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, C.C. [CLRC Rutherford Appleton Laboratory, Chilton Didcot Oxon (United Kingdom)

    1994-12-31

    The potential of pulsed neutron diffraction in structural determination of biological materials is discussed. The problems and potential solutions in this area are outlined, with reference to both current and future sources and instrumentation. The importance of developing instrumentation on pulsed sources in emphasized, with reference to the likelihood of future expansion in this area. The possibilities and limitations of single crystal, fiber and powder diffraction in this area are assessed.

  11. The potential for biological structure determination with pulsed neutrons

    International Nuclear Information System (INIS)

    Wilson, C.C.

    1994-01-01

    The potential of pulsed neutron diffraction in structural determination of biological materials is discussed. The problems and potential solutions in this area are outlined, with reference to both current and future sources and instrumentation. The importance of developing instrumentation on pulsed sources in emphasized, with reference to the likelihood of future expansion in this area. The possibilities and limitations of single crystal, fiber and powder diffraction in this area are assessed

  12. Determining the helicity structure of third generation resonances

    International Nuclear Information System (INIS)

    Papaefstathiou, Andreas

    2011-11-01

    We examine methods that have been proposed for determining the helicity structure of decays of new resonances to third generation quarks and/or leptons. We present analytical and semi-analytical predictions and assess the applicability of the relevant variables in realistic reconstruction scenarios using Monte Carlo-generated events, including the effects of QCD radiation and multiple parton interactions, combinatoric ambiguities and fast detector simulation. (orig.)

  13. Determination of the Basin Structure Beneath European Side of Istanbul

    Science.gov (United States)

    Karabulut, Savas; Cengiz Cinku, Mulla; Thomas, Michael; Lamontagne, Maurice

    2016-04-01

    Istanbul (near North Anatolian Fault Zone:NAFZ, Turkey) is located in northern part of Sea of Marmara, an area that has been influenced by possible Marmara Earthquakes. The general geology of Istanbul divided into two stratigraphic unit such as sedimentary (from Oligocene to Quaternary Deposits) and bedrock (Paleozoic and Eocene). The bedrock units consists of sand stone, clay stone to Paleozoic age and limestone to Eocene age and sedimentary unit consist of sand, clay, mil and gravel from Oligocene to Quaternary age. Earthquake disaster mitigation studies divided into two important phases, too. Firstly, earthquake, soil and engineering structure problems identify for investigation area, later on strategic emergency plan can prepare for these problems. Soil amplification play important role the disaster mitigation and the site effect analysis and basin structure is also a key parameter for determining of site effect. Some geophysical, geological and geotechnical measurements are requeired to defined this relationship. Istanbul Megacity has been waiting possible Marmara Earthquake and their related results. In order to defined to possible damage potential related to site effect, gravity measurements carried out for determining to geological structure, basin geometry and faults in Istanbul. Gravity data were collected at 640 sites by using a Scientrex CG-5 Autogravity meter Standard corrections applied to the gravity data include those for instrumental drift, Earth tides and latitude, and the free-air and Bouguer corrections. The corrected gravity data were imported into a Geosoft database to create a grid and map of the Bouguer gravity anomaly (grid cell size of 200 m). As a previously results, we determined some lineminants, faults and basins beneath Istanbul City. Especially, orientation of faults were NW-SE direction and some basin structures determined on between Buyukcekmece and Kucukcekmece Lake.

  14. Structure of β- N-dimethylamino-4-dodecyloxypropiophenone complexes with di- and polycarboxylic acids

    Science.gov (United States)

    Lebedeva, Tamara L.; Shandryuk, George A.; Sycheva, Tatyana I.; Bezborodov, Vladimir S.; Talroze, Raissa V.; Platé, Nicolai A.

    1995-07-01

    The type of bonds responsible for the complexation of di- and polyacids with the tertiary amine β- N-dimethylamino-4-dodecyloxypropiophenone is studied by means of FTIR spectroscopy. The complexes are shown to be stable due to strong H-bonding with partial charge transfer. The characteristic composition for complexes of polyacrylic, polymethacrylic and malonic acids is calculated as 2:1 (number of carboxylic groups per number of amine molecules) whereas glutaric acid forms complexes of different composition including 1:1. The characteristic composition results from the structure of the initial acid. The structures of both the characteristic complex and "excess" acid are also discussed.

  15. Nitrido-technetium(V) complexes with amino acids: Preparation and X-ray crystal structure of the L-cysteinate ethyl ester technetium(V) complex

    International Nuclear Information System (INIS)

    Marchi, A.; Rossi, R.; Marvelli, L.; Bertolasi, V.

    1993-01-01

    Technetium-99m is the radionuclide of choice in diagnostic nuclear medicine due to its ideal photon energy of 140 keV and half-life of 6 h. Neutral, stable, and lipophilic technetium complexes with diamino dithiol ligands (DADT) have been widely studied as potential brain perfusion agents and a 99m Tc complex of N,N'-1,2-ethylenediylbis(L-cysteine diethyl ester) (L,L-ECD) has been proposed as a marker of regional cerebral blood flow. It crosses the blood brain barrier (BBB) and is retained in the brain owing to enzymatic hydrolysis of one ester group yielding to a more polar species. More recently, 99m Tc-cysteine complex has been evaluated in animal distribution studies for tumor diagnosis, but its chemical structure has not been determined. A large number of transition metal complexes with amino acids and peptides have been synthesized and structurally characterized to understand their interactions with proteins and antibodies, as well as biocatalytic processes, but only a limited number of rhenium and technetium compounds have been reported. Up to now, the only technetium complex to be characterized by X-ray analysis that contains amino acids as ligand is [TcO(L,L-ECD)]. The author's interest in the nitrido-technetium chemistry is due to the discovery of a new method for preparing radiopharmaceuticals containing the [ 99m Tc triple-bond N] 2+ core. In this communication the authors report the synthesis and characterization of nitrido-technetium complexes with L-cysteine ethyl ester (CYS-OEt), L-cysteine (CYS) and cysteamine (CSA) and the first X-ray crystal structure of a [TcN] 2+ -amino acid complex

  16. Amine free crystal structure: The crystal structure of d(CGCGCG)2 and methylamine complex crystal

    International Nuclear Information System (INIS)

    Ohishi, Hirofumi; Tsukamoto, Koji; Hiyama, Yoichi; Maezaki, Naoyoshi; Tanaka, Tetsuaki; Ishida, Toshimasa

    2006-01-01

    We succeeded in the crystallization of d(CGCGCG) 2 and methylamine Complex. The crystal was clear and of sufficient size to collect the X-ray crystallographic data up to 1.0 A resolution using synchrotron radiation. As a result of X-ray crystallographic analysis of 2F o - F c map was much clear and easily traced. It is First time monoamine co-crystallizes with d(CGCGCG) 2 . However, methylamine was not found from the complex crystal of d(CGCGCG) 2 and methylamine. Five Mg ions were found around d(CGCGCG) 2 molecules. These Mg ions neutralized the anion of 10 values of the phosphate group of DNA with five Mg 2+ . DNA stabilized only by a metallic ion and there is no example of analyzing the X-ray crystal structure like this. Mg ion stabilizes the conformation of Z-DNA. To use monoamine for crystallization of DNA, we found that we can get only d(CGCGCG) 2 and Mg cation crystal. Only Mg cation can stabilize the conformation of Z-DNA. The method of using the monoamine for the crystallization of DNA can be applied to the crystallization of DNA of long chain of length in the future like this

  17. MOTIVATION INTERNALIZATION AND SIMPLEX STRUCTURE IN SELF-DETERMINATION THEORY.

    Science.gov (United States)

    Ünlü, Ali; Dettweiler, Ulrich

    2015-12-01

    Self-determination theory, as proposed by Deci and Ryan, postulated different types of motivation regulation. As to the introjected and identified regulation of extrinsic motivation, their internalizations were described as "somewhat external" and "somewhat internal" and remained undetermined in the theory. This paper introduces a constrained regression analysis that allows these vaguely expressed motivations to be estimated in an "optimal" manner, in any given empirical context. The approach was even generalized and applied for simplex structure analysis in self-determination theory. The technique was exemplified with an empirical study comparing science teaching in a classical school class versus an expeditionary outdoor program. Based on a sample of 84 German pupils (43 girls, 41 boys, 10 to 12 years old), data were collected using the German version of the Academic Self-Regulation Questionnaire. The science-teaching format was seen to not influence the pupils' internalization of identified regulation. The internalization of introjected regulation differed and shifted more toward the external pole in the outdoor teaching format. The quantification approach supported the simplex structure of self-determination theory, whereas correlations may disconfirm the simplex structure.

  18. Determinants of capital structure: evidence from the Czech automotive industry

    Directory of Open Access Journals (Sweden)

    Pavlína Pinková

    2012-01-01

    Full Text Available The objective of the paper is to identify the determinants influencing the capital structure of large and medium-sized enterprises of the automotive industry in the Czech Republic. The sample consists of 100 companies belonging to NACE division 29. The data come from financial statements of selected companies and cover a period from 2006 to 2010. For the purpose of the paper quantitative research is used. The selection of appropriate dependent and independent is realized on the basis of secondary research on studies of capital structure. The analysis of variance, correlation and regression analyses have been performed to see the nature of relationship between variables. Size, tangibility, profitability and liquidity appear to be relevant determinants of capital structure. Growth is not a statistically significant determinant of leverage. It has been observed that the maturity of debt has to be considered, since the investigation of total debt only does not provide precious results. The findings do not unequivocally support either the static trade-off theory or the pecking order theory.

  19. Resolving complex chromosome structures during meiosis: versatile deployment of Smc5/6

    NARCIS (Netherlands)

    Verver, Dideke E.; Hwang, Grace H.; Jordan, Philip W.; Hamer, Geert

    2016-01-01

    The Smc5/6 complex, along with cohesin and condensin, is a member of the structural maintenance of chromosome (SMC) family, large ring-like protein complexes that are essential for chromatin structure and function. Thanks to numerous studies of the mitotic cell cycle, Smc5/6 has been implicated to

  20. Local magnetic structure determination using polarized neutron holography

    International Nuclear Information System (INIS)

    Szakál, Alex; Markó, Márton; Cser, László

    2015-01-01

    A unique and important property of the neutron is that it possesses magnetic moment. This property is widely used for determination of magnetic structure of crystalline samples observing the magnetic components of the diffraction peaks. Investigations of diffraction patterns give information only about the averaged structure of a crystal but for discovering of local spin arrangement around a specific (e.g., impurity) nucleus remains still a challenging problem. Neutron holography is a useful tool to investigate the local structure around a specific nucleus embedded in a crystal lattice. The method has been successfully applied experimentally in several cases using non-magnetic short range interaction of the neutron and the nucleus. A mathematical model of the hologram using interaction between magnetic moment of the atom and the neutron spin for polarized neutron holography is provided. Validity of a polarized neutron holographic experiment is demonstrated by applying the proposed method on model systems