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Sample records for iii helical structures

  1. Coulomb double helical structure

    Science.gov (United States)

    Kamimura, Tetsuo; Ishihara, Osamu

    2012-01-01

    Structures of Coulomb clusters formed by dust particles in a plasma are studied by numerical simulation. Our study reveals the presence of various types of self-organized structures of a cluster confined in a prolate spheroidal electrostatic potential. The stable configurations depend on a prolateness parameter for the confining potential as well as on the number of dust particles in a cluster. One-dimensional string, two-dimensional zigzag structure and three-dimensional double helical structure are found as a result of the transition controlled by the prolateness parameter. The formation of stable double helical structures resulted from the transition associated with the instability of angular perturbations on double strings. Analytical perturbation study supports the findings of numerical simulations.

  2. Synthesis, structure, and electrochemistry and magnetic properties of a novel 1D homochiral MnIII(5-Brsalen) coordination polymer with left-handed helical character

    Science.gov (United States)

    Dong, Dapeng; Yu, Naisen; Zhao, Haiyan; Liu, Dedi; Liu, Jia; Li, Zhenghua; Liu, Dongping

    2016-01-01

    A novel homochiral manganese (III) Mn(5-Brsalen) coordination polymer with left-handed helical character by spontaneous resolution on crystallization by using Mn(5-Brsalen) and 4,4-bipyridine, [MnIII(5-Brsalen)(4,4-bipy)]·ClO4·CH3OH (1) (4,4-bipy = 4,4-bipyridine) has been synthesized and structurally characterized by X-ray single-crystal diffraction, elemental analysis and infrared spectroscopy. In compound 1, each manganese(III) anion is six-coordinate octahedral being bonded to four atoms of 5-Brsalen ligand in an equatorial plane and two nitrogen atoms from a 4,4-bipyridine ligand in axial positions. The structure of compound 1 can be described a supramolecular 2D-like structure which was formed by the intermolecular π-stacking interactions between the neighboring chains of the aromatic rings of 4,4-bipyridine and 5-Brsalen molecules. UV-vis absorption spectrum, electrochemistry and magnetic properties of the compound 1 have also been studied.

  3. The helical structure of DNA facilitates binding

    International Nuclear Information System (INIS)

    Berg, Otto G; Mahmutovic, Anel; Marklund, Emil; Elf, Johan

    2016-01-01

    The helical structure of DNA imposes constraints on the rate of diffusion-limited protein binding. Here we solve the reaction–diffusion equations for DNA-like geometries and extend with simulations when necessary. We find that the helical structure can make binding to the DNA more than twice as fast compared to a case where DNA would be reactive only along one side. We also find that this rate advantage remains when the contributions from steric constraints and rotational diffusion of the DNA-binding protein are included. Furthermore, we find that the association rate is insensitive to changes in the steric constraints on the DNA in the helix geometry, while it is much more dependent on the steric constraints on the DNA-binding protein. We conclude that the helical structure of DNA facilitates the nonspecific binding of transcription factors and structural DNA-binding proteins in general. (paper)

  4. 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.

  5. Electronic Band Structure of Helical Polyisocyanides.

    Science.gov (United States)

    Champagne, Benoît; Liégeois, Vincent; Fripiat, Joseph G; Harris, Frank E

    2017-10-19

    Restricted Hartree-Fock computations are reported for a methyl isocyanide polymer (repeating unit -C═N-CH 3 ), whose most stable conformation is expected to be a helical chain. The computations used a standard contracted Gaussian orbital set at the computational levels STO-3G, 3-21G, 6-31G, and 6-31G**, and studies were made for two line-group configurations motivated by earlier work and by studies of space-filling molecular models: (1) A structure of line-group symmetry L9 5 , containing a 9-fold screw axis with atoms displaced in the axial direction by 5/9 times the lattice constant, and (2) a structure of symmetry L4 1 that had been proposed, containing a 4-fold screw axis with translation by 1/4 of the lattice constant. Full use of the line-group symmetry was employed to cause most of the computational complexity to depend only on the size of the asymmetric repeating unit. Data reported include computed bond properties, atomic charge distribution, longitudinal polarizability, band structure, and the convoluted density of states. Most features of the description were found to be insensitive to the level of computational approximation. The work also illustrates the importance of exploiting line-group symmetry to extend the range of polymer structural problems that can be treated computationally.

  6. Magnetic Helicity Estimations in Models and Observations of the Solar Magnetic Field. III. Twist Number Method

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Y. [School of Astronomy and Space Science and Key Laboratory of Modern Astronomy and Astrophysics in Ministry of Education, Nanjing University, Nanjing 210023 (China); Pariat, E.; Moraitis, K. [LESIA, Observatoire de Paris, PSL Research University, CNRS, Sorbonne Université, UPMC Univ. Paris 06, Univ. Paris Diderot, Sorbonne Paris Cité, F-92190 Meudon (France); Valori, G. [University College London, Mullard Space Science Laboratory, Holmbury St. Mary, Dorking, Surrey, RH5 6NT (United Kingdom); Anfinogentov, S. [Institute of Solar-Terrestrial Physics SB RAS 664033, Irkutsk, P.O. box 291, Lermontov Street, 126a (Russian Federation); Chen, F. [Max-Plank-Institut für Sonnensystemforschung, D-37077 Göttingen (Germany); Georgoulis, M. K. [Research Center for Astronomy and Applied Mathematics of the Academy of Athens, 4 Soranou Efesiou Street, 11527 Athens (Greece); Liu, Y. [W. W. Hansen Experimental Physics Laboratory, Stanford University, Stanford, CA 94305 (United States); Thalmann, J. K. [Institute of Physics, Univeristy of Graz, Universitätsplatz 5/II, A-8010 Graz (Austria); Yang, S., E-mail: guoyang@nju.edu.cn [Key Laboratory of Solar Activity, National Astronomical Observatories, Chinese Academy of Sciences, Beijing 100012 (China)

    2017-05-01

    We study the writhe, twist, and magnetic helicity of different magnetic flux ropes, based on models of the solar coronal magnetic field structure. These include an analytical force-free Titov–Démoulin equilibrium solution, non-force-free magnetohydrodynamic simulations, and nonlinear force-free magnetic field models. The geometrical boundary of the magnetic flux rope is determined by the quasi-separatrix layer and the bottom surface, and the axis curve of the flux rope is determined by its overall orientation. The twist is computed by the Berger–Prior formula, which is suitable for arbitrary geometry and both force-free and non-force-free models. The magnetic helicity is estimated by the twist multiplied by the square of the axial magnetic flux. We compare the obtained values with those derived by a finite volume helicity estimation method. We find that the magnetic helicity obtained with the twist method agrees with the helicity carried by the purely current-carrying part of the field within uncertainties for most test cases. It is also found that the current-carrying part of the model field is relatively significant at the very location of the magnetic flux rope. This qualitatively explains the agreement between the magnetic helicity computed by the twist method and the helicity contributed purely by the current-carrying magnetic field.

  7. Variation in the helical structure of native collagen.

    Directory of Open Access Journals (Sweden)

    Joseph P R O Orgel

    Full Text Available The structure of collagen has been a matter of curiosity, investigation, and debate for the better part of a century. There has been a particularly productive period recently, during which much progress has been made in better describing all aspects of collagen structure. However, there remain some questions regarding its helical symmetry and its persistence within the triple-helix. Previous considerations of this symmetry have sometimes confused the picture by not fully recognizing that collagen structure is a highly complex and large hierarchical entity, and this affects and is effected by the super-coiled molecules that make it. Nevertheless, the symmetry question is not trite, but of some significance as it relates to extracellular matrix organization and cellular integration. The correlation between helical structure in the context of the molecular packing arrangement determines which parts of the amino acid sequence of the collagen fibril are buried or accessible to the extracellular matrix or the cell. In this study, we concentrate primarily on the triple-helical structure of fibrillar collagens I and II, the two most predominant types. By comparing X-ray diffraction data collected from type I and type II containing tissues, we point to evidence for a range of triple-helical symmetries being extant in the molecules native environment. The possible significance of helical instability, local helix dissociation and molecular packing of the triple-helices is discussed in the context of collagen's supramolecular organization, all of which must affect the symmetry of the collagen triple-helix.

  8. Deceleration of arginine kinase refolding by induced helical structures.

    Science.gov (United States)

    Li, Hai-Long; Zhou, Sheng-Mei; Park, Daeui; Jeong, Hyoung Oh; Chung, Hae Young; Yang, Jun-Mo; Meng, Fan-Guo; Hu, Wei-Jiang

    2012-04-01

    Arginine kinase (AK) is a key metabolic enzyme for keeping energy balance in invertebrates. Therefore, regulation of the enzymatic activity and the folding studies of AK from the various invertebrates have been the focus of investigation. We studied the effects of helical structures by using hexafluoroisopropanol (HFIP) on AK folding. Folding kinetic studies showed that the folding rates of the urea-denatured AKs were significantly decelerated after being induced in various concentrations of HFIP. AK lost its activity completely at concentrations greater than 60%. The results indicated that the HFIP-induced helical structures in the denatured state play a negative role in protein folding, and the helical structures induced in 5% (v/v) HFIP act as the most effective barrier against AK taking its native structure. The computational docking simulations (binding energies for -2.19 kcal/mol for AutoDock4.2 and -20.47 kcal/mol for Dock6.3) suggested that HFIP interacts with the several important residues that are predicted by both programs. The excessively pre-organized helical structures not only hampered the folding process, but also ultimately brought about changes in the three-dimensional conformation and biological function of AK.

  9. Fast helicity switching of x-ray circular polarization at beamline P09 at PETRA III

    Energy Technology Data Exchange (ETDEWEB)

    Strempfer, J., E-mail: Joerg.Strempfer@desy.de; Mardegan, J. R. L.; Francoual, S.; Veiga, L. S. I.; Spitzbart, T.; Zink, H. [Deutsches Elektronen Synchrotron (DESY), Notkestrasse 85, 22603 Hamburg (Germany); Bouchenoire, L. [XMaS, ESRF, 6 rue Jules Horowitz, BP220, Grenoble 38043 (France); Department of Physics, University of Liverpool, Liverpool, L69 7ZE (United Kingdom)

    2016-07-27

    At the resonant scattering and diffraction beamline P09 at PETRA III/DESY, polarization manipulation in the X-ray energy range 3-13 keV is possible using wave-plates. Recently, fast flipping of circular polarization helicity using the Raspberry Pi controlled FPGA (PiLC) device developed at DESY and dedicated piezo-electric flippers has been commissioned. Functionality of the PiLC for XMCD and first XMCD measurements at the Fe K-and Dy-L{sub 3} absorption edges are presented.

  10. The generic geometry of helices and their close-packed structures

    DEFF Research Database (Denmark)

    Olsen, Kasper; Bohr, Jakob

    2010-01-01

    The formation of helices is an ubiquitous phenomenon for molecular structures whether they are biological, organic, or inorganic, in nature. Helical structures have geometrical constraints analogous to close packing of three-dimensional crystal structures. For helical packing the geometrical cons...

  11. Light scattering measurements supporting helical structures for chromatin in solution.

    Science.gov (United States)

    Campbell, A M; Cotter, R I; Pardon, J F

    1978-05-01

    Laser light scattering measurements have been made on a series of polynucleosomes containing from 50 to 150 nucleosomes. Radii of gyration have been determined as a function of polynucleosome length for different ionic strength solutions. The results suggest that at low ionic strength the chromatin adopts a loosely helical structure rather than a random coil. The helix becomes more regular on increasing the ionic strength, the dimension resembling those proposed by Finch and Klug for their solenoid model.

  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. Variation in the Helical Structure of Native Collagen

    Science.gov (United States)

    2014-02-24

    notochord were obtained in previous studies [4,10,20–22]. The scaled amplitudes of the central, meridional section of each data set were used to...including helical, structure) from rat tail tendon (collagen type I) and lamprey notochord (collagen type II) show several common features (Figure 5). Of...also a possible consequence of the type II collagen notochord samples being stretched, perhaps to a greater extant then the type I tendon samples to aid

  14. From plasma crystals and helical structures towards inorganic living matter

    International Nuclear Information System (INIS)

    Tsytovich, V N; Morfill, G E; Fortov, V E; Gusein-Zade, N G; Klumov, B A; Vladimirov, S V

    2007-01-01

    Complex plasmas may naturally self-organize themselves into stable interacting helical structures that exhibit features normally attributed to organic living matter. The self-organization is based on non-trivial physical mechanisms of plasma interactions involving over-screening of plasma polarization. As a result, each helical string composed of solid microparticles is topologically and dynamically controlled by plasma fluxes leading to particle charging and over-screening, the latter providing attraction even among helical strings of the same charge sign. These interacting complex structures exhibit thermodynamic and evolutionary features thought to be peculiar only to living matter such as bifurcations that serve as 'memory marks', self-duplication, metabolic rates in a thermodynamically open system, and non-Hamiltonian dynamics. We examine the salient features of this new complex 'state of soft matter' in light of the autonomy, evolution, progenity and autopoiesis principles used to define life. It is concluded that complex self-organized plasma structures exhibit all the necessary properties to qualify them as candidates for inorganic living matter that may exist in space provided certain conditions allow them to evolve naturally

  15. Antimicrobial peptides: the role of hydrophobicity in the alpha helical structure

    Directory of Open Access Journals (Sweden)

    Pandurangan Perumal

    2013-12-01

    Full Text Available The antimicrobial peptides (AMPs are a class of molecule obtained from plants, insects, animals, and humans. These peptides have been classified into five categories: 1. Anionic peptide, 2. Linear alpha helical cationic peptide, 3. Cationic peptide, 4. Anionic and cationic peptides with disulphide bonds, and 5. Anionic and cationic peptide fragments of larger proteins. Factors affecting AMPs are sequence, size, charge, hydrophobicity, amphipathicity, structure and conformation. Synthesis of these peptides is convenient by using solid phase peptide synthesis by using FMOC chemistry protocol. The secondary structures of three synthetic peptides were determined by circular dichroism. Also, it was compared the stability of the α-helical structure and confirmed the percentage of helix of these peptides by using circular dichroism. Some of these AMPs show therapeutic properties like antimicrobial, antiviral, contraceptive, and anticancer. The formulations of some peptides have been entered into the phase I, II, or III of clinical trials. This article to review briefly the sources, classification, factors affecting AMPs activity, synthesis, characterization, mechanism of action and therapeutic concern of AMPs and mainly focussed on percentage of α-helical structure in various medium.

  16. Syntheses, structures and luminescence properties of lanthanide coordination polymers with helical character

    International Nuclear Information System (INIS)

    Zhou Ruisha; Cui Xiaobing; Song Jiangfeng; Xu Xiaoyu; Xu Jiqing; Wang Tiegang

    2008-01-01

    A series of lanthanide coordination polymers, (Him) n [Ln(ip) 2 (H 2 O)] n [Ln=La(1), Pr(2), Nd(3) and Dy(4), H 2 ip=isophthalic acid, im=imidazole] and [Y 2 (ip) 3 (H 2 O) 2 ] n .nH 2 O (5), have been synthesized and characterized by elemental analyses, infrared (IR), ultraviolet-visible-near infrared (UV-Vis-NIR) and single-crystal X-ray diffraction analyses. The isostructural compounds 1-4 possess 3-D structures with three different kinds of channels. Compound 5 features a 2-D network making of two different kinds of quadruple-helical chains. Compounds 2 and 3 present the characteristic emissions of Pr(III) and Nd(III) ions in NIR region, respectively. Compound 4 shows sensitized luminescence of Dy(III) ions in visible region. - Graphical abstract: A series of lanthanide coodination polymers, (Him) n [Ln(ip) 2 (H 2 O)] n [Ln=La(1), Pr(2), Nd(3) and Dy(4)] and [Y 2 (ip) 3 (H 2 O) 2 ] n .nH 2 O (5), have been reported. The isostructural compounds 1-4 possess 3-D structures with three different kinds of channels. Compound 5 displays a 2-D network making of two kinds of quadruple-helical chains. Display Omitted

  17. Potential Magnetic Field around a Helical Flux-rope Current Structure in the Solar Corona

    OpenAIRE

    Petrie, G. J. D.

    2007-01-01

    We consider the potential magnetic field associated with a helical electric line current flow, idealizing the near-potential coronal field within which a highly localized twisted current structure is embedded. It is found that this field has a significant axial component off the helical magnetic axis where there is no current flow, such that the flux winds around the axis. The helical line current field, in including the effects of flux rope writhe, is therefore more topologically complex tha...

  18. Particle-in-cell simulation of helical structure onset in plasma fiber with dust grains

    International Nuclear Information System (INIS)

    Kulhanek, Petr; Bren, David; Kaizr, Vaclav; Pasek, Jan

    2002-01-01

    Fully three dimensional PIC program package for the helical pinch numerical simulation was developed in our department. Both electromagnetic and gravitational interactions are incorporated into the model. Collisions are treated via Monte Carlo methods. The program package enabled to prove the conditions of onset of spiral and helical structures in the pinch

  19. Structural analysis of compression helical spring used in suspension system

    Science.gov (United States)

    Jain, Akshat; Misra, Sheelam; Jindal, Arun; Lakhian, Prateek

    2017-07-01

    The main aim of this work has to develop a helical spring for shock absorber used in suspension system which is designed to reduce shock impulse and liberate kinetic energy. In a vehicle, it increases comfort by decreasing amplitude of disturbances and it improves ride quality by absorbing and dissipating energy. When a vehicle is in motion on a road and strikes a bump, spring comes into action quickly. After compression, spring will attempt to come to its equilibrium state which is on level road. Helical springs can be made lighter with more strength by reducing number of coils and increasing the area. In this research work, a helical spring is modeled and analyzed to substitute the existing steel spring which is used in suspension. By using different materials, stress and deflection of helical spring can be varied. Comparability between existing spring and newly replaced spring is used to verify the results. For finding detailed stress distribution, finite element analysis is used to find stresses and deflection in both the helical springs. Finite element analysis is a method which is used to find proximate solutions of a physical problem defined in a finite domain. In this research work, modeling of spring is accomplished using Solid Works and analysis on Ansys.

  20. Two unique ligand-binding clamps of Rhizopus oryzae starch binding domain for helical structure disruption of amylose.

    Directory of Open Access Journals (Sweden)

    Ting-Ying Jiang

    Full Text Available The N-terminal starch binding domain of Rhizopus oryzae glucoamylase (RoSBD has a high binding affinity for raw starch. RoSBD has two ligand-binding sites, each containing a ligand-binding clamp: a polyN clamp residing near binding site I is unique in that it is expressed in only three members of carbohydrate binding module family 21 (CBM21 members, and a Y32/F58 clamp located at binding site II is conserved in several CBMs. Here we characterized different roles of these sites in the binding of insoluble and soluble starches using an amylose-iodine complex assay, atomic force microscopy, isothermal titration calorimetry, site-directed mutagenesis, and structural bioinformatics. RoSBD induced the release of iodine from the amylose helical cavity and disrupted the helical structure of amylose type III, thereby significantly diminishing the thickness and length of the amylose type III fibrils. A point mutation in the critical ligand-binding residues of sites I and II, however, reduced both the binding affinity and amylose helix disruption. This is the first molecular model for structure disruption of the amylose helix by a non-hydrolytic CBM21 member. RoSBD apparently twists the helical amylose strands apart to expose more ligand surface for further SBD binding. Repeating the process triggers the relaxation and unwinding of amylose helices to generate thinner and shorter amylose fibrils, which are more susceptible to hydrolysis by glucoamylase. This model aids in understanding the natural roles of CBMs in protein-glycan interactions and contributes to potential molecular engineering of CBMs.

  1. Structures and related properties of helical, disulfide-stabilized peptides

    Energy Technology Data Exchange (ETDEWEB)

    Pagel, Mark D. [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry

    1993-11-01

    The three dimensional structure of several peptides were determined by NMR spectroscopy and distance geometry calculations. Each peptide formed a predictable, rigid structure, consisting of an α-helix, a "scaffold" region which packed along one face of the helix, and two disulfide bridges which covalently connect the helix and scaffold regions. The peptide Apa-M5 was designed to constrain the M5 peptide from MLCK in a helical geometry using the apamin disulfide scaffold. This scaffold constrains the N- terminal end of the helix with two disulfide bridges and a reverse turn. Like the M5 peptide, Apa-M5 was found to bind calmodulin in a Ca2+-dependent 1:1 stoichiometry. However, the dissociation constant of the (Apa-M5)-calmodulin complex, 107 nM, was 100-fold higher than the dissociation constant of the M5-calmodulin complex. This difference was due to a putative steric overlap between the Apa-M5 scaffold and calmodulin. The peptide Apa-Cro was designed to replace the large structural protein matrix of λ Cro with the apamin disulfide scaffold. However, Apa-Cro did not bind the consensus DNA operator half-site of λ Cro, probably due to a steric overlap between the Apa-Cro disulfide framework and the DNA. The amino acid sequence of the scaffold-disulfide bridge arrangement of the peptide Max was derived from the core sequence of scyllatoxin, which contains an α-helix constrained at the C-terminal end by two disulfide bridges and a two-stranded βsheet scaffold. Max was shown to fold with >84% yield to form a predictable, stable structure that is similar to scyllatoxin. The folding and stability properties of Max make this scaffold and disulfide bridge arrangement an ideal candidate for the development of hybrid sequence peptides. The dynamics of a fraying C-terminal end of the helix of the peptide Apa-AlaN was determined by analysis of 15N NMR relaxation properties.

  2. Control of Helical Chirality of Ferrocene-Dipeptide Conjugates by the Secondary Structure of Dipeptide Chains.

    Science.gov (United States)

    Moriuchi, Toshiyuki; Nishiyama, Taiki; Nobu, Masaki; Hirao, Toshikazu

    2017-09-18

    Controlling helical chirality and creating protein secondary structures in cyclic/acyclic ferrocene-dipeptide bioorganometallic conjugates were achieved by adjusting the conformational flexibility of the dipeptide chains. In systems reported to date, the helical chirality of a conjugate was determined by the absolute configuration of the adjacent amino acid reside. In contrast, it was possible to induce both M- and P-helical chirality, even when the configuration of the adjacent amino acid was the same. It is particularly interesting to note that M-helical chirality was produced in a cyclic ferrocene-dipeptide conjugate composed of the l-Ala-d-Pro-cystamine-d-Pro-l-Ala dipeptide sequence (1), in which a type II β-turn-like secondary structure was established. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Structure determination of helical filaments by solid-state NMR spectroscopy

    Science.gov (United States)

    Ahmed, Mumdooh; Spehr, Johannes; König, Renate; Lünsdorf, Heinrich; Rand, Ulfert; Lührs, Thorsten; Ritter, Christiane

    2016-01-01

    The controlled formation of filamentous protein complexes plays a crucial role in many biological systems and represents an emerging paradigm in signal transduction. The mitochondrial antiviral signaling protein (MAVS) is a central signal transduction hub in innate immunity that is activated by a receptor-induced conversion into helical superstructures (filaments) assembled from its globular caspase activation and recruitment domain. Solid-state NMR (ssNMR) spectroscopy has become one of the most powerful techniques for atomic resolution structures of protein fibrils. However, for helical filaments, the determination of the correct symmetry parameters has remained a significant hurdle for any structural technique and could thus far not be precisely derived from ssNMR data. Here, we solved the atomic resolution structure of helical MAVSCARD filaments exclusively from ssNMR data. We present a generally applicable approach that systematically explores the helical symmetry space by efficient modeling of the helical structure restrained by interprotomer ssNMR distance restraints. Together with classical automated NMR structure calculation, this allowed us to faithfully determine the symmetry that defines the entire assembly. To validate our structure, we probed the protomer arrangement by solvent paramagnetic resonance enhancement, analysis of chemical shift differences relative to the solution NMR structure of the monomer, and mutagenesis. We provide detailed information on the atomic contacts that determine filament stability and describe mechanistic details on the formation of signaling-competent MAVS filaments from inactive monomers. PMID:26733681

  4. The supernova-regulated ISM. III. Generation of vorticity, helicity, and mean flows

    Science.gov (United States)

    Käpylä, M. J.; Gent, F. A.; Väisälä, M. S.; Sarson, G. R.

    2018-03-01

    Context. The forcing of interstellar turbulence, driven mainly by supernova (SN) explosions, is irrotational in nature, but the development of significant amounts of vorticity and helicity, accompanied by large-scale dynamo action, has been reported. Aim. Several earlier investigations examined vorticity production in simpler systems; here all the relevant processes can be considered simultaneously. We also investigate the mechanisms for the generation of net helicity and large-scale flow in the system. Methods: We use a three-dimensional, stratified, rotating and shearing local simulation domain of the size 1 × 1 × 2 kpc3, forced with SN explosions occurring at a rate typical of the solar neighbourhood in the Milky Way. In addition to the nominal simulation run with realistic Milky Way parameters, we vary the rotation and shear rates, but keep the absolute value of their ratio fixed. Reversing the sign of shear vs. rotation allows us to separate the rotation- and shear-generated contributions. Results: As in earlier studies, we find the generation of significant amounts of vorticity, the rotational flow comprising on average 65% of the total flow. The vorticity production can be related to the baroclinicity of the flow, especially in the regions of hot, dilute clustered supernova bubbles. In these regions, the vortex stretching acts as a sink of vorticity. In denser, compressed regions, the vortex stretching amplifies vorticity, but remains sub-dominant to baroclinicity. The net helicities produced by rotation and shear are of opposite signs for physically motivated rotation laws, with the solar neighbourhood parameters resulting in the near cancellation of the total net helicity. We also find the excitation of oscillatory mean flows, the strength and oscillation period of which depend on the Coriolis and shear parameters; we interpret these as signatures of the anisotropic-kinetic-α (AKA) effect. We use the method of moments to fit for the turbulent transport

  5. Interactions between Radial Electric Field, Transport and Structure in Helical Plasmas

    International Nuclear Information System (INIS)

    Ida, Katsumi and others

    2006-01-01

    Control of the radial electric field is considered to be important in helical plasmas, because the radial electric field and its shear are expected to reduce neoclassical and anomalous transport, respectively. Particle and heat transport, that determines the radial structure of density and electron profiles, sensitive to the structure of radial electric field. On the other hand, the radial electric field itself is determined by the plasma parameters. In general, the sign of the radial electric field is determined by the plasma collisionality, while the magnitude of the radial electric field is determined by the temperature and/or density gradients. Therefore the structure of radial electric field and temperature and density are strongly coupled through the particle and heat transport and formation mechanism of radial electric field. Interactions between radial electric field, transport and structure in helical plasmas is discussed based on the experiments on Large Helical Device

  6. Cryogenic structural material and design of support structures for the Large Helical Device

    International Nuclear Information System (INIS)

    Nishimura, Arata; Imagawa, Shinsaku; Tamura, Hitoshi

    1997-01-01

    This paper describes a short history of material selection for the cryogenic support structures for the Large Helical Device (LHD) which has superconducting coils. Since the support structures are cooled down to 4.4 K together with the coils, SUS 316 was chosen because of its stable austenitic phase, sufficient mechanical properties at cryogenic temperature and good weldability. Also, outlines of the design and fabrication processes of the support structures are summarized. On the design of the support structures, a deformation analysis was carried out to maintain the proper magnetic field during operation. Afterwards, a stress analysis was performed. During machining and assembling, tolerance was noticed to keep coil positions accurate. Special welding grooves and fabrication processes were considered and achieved successfully. Finally, a cryogenic supporting post which sustains the cryogenic structures and superconducting coils is presented. CFRP was used in this specially developed supporting post to reduce the heat conduction from ambient 300 K structures. (author)

  7. Chiral Organic Cages with a Triple-Stranded Helical Structure Derived from Helicene.

    Science.gov (United States)

    Malik, Abaid Ullah; Gan, Fuwei; Shen, Chengshuo; Yu, Na; Wang, Ruibin; Crassous, Jeanne; Shu, Mouhai; Qiu, Huibin

    2018-02-28

    We report the use of helicene with an intrinsic helical molecular structure to prepare covalent organic cages via imine condensation. The organic cages revealed a [3+2]-type architecture containing a triple-stranded helical structure with three helicene units arranged in a propeller-like fashion with the framework integrally twisted. Such structural chirality was retained upon dissolution in organic solvents, as indicated by a strong diastereotopy effect in proton NMR and unique Cotton effects in circular dichroism spectra. Further study on chiral adsorption showed that the chiral organic cages possess considerable enantioselectivity toward a series of aromatic racemates.

  8. alpha-helical structural elements within the voltage-sensing domains of a K(+) channel.

    Science.gov (United States)

    Li-Smerin, Y; Hackos, D H; Swartz, K J

    2000-01-01

    Voltage-gated K(+) channels are tetramers with each subunit containing six (S1-S6) putative membrane spanning segments. The fifth through sixth transmembrane segments (S5-S6) from each of four subunits assemble to form a central pore domain. A growing body of evidence suggests that the first four segments (S1-S4) comprise a domain-like voltage-sensing structure. While the topology of this region is reasonably well defined, the secondary and tertiary structures of these transmembrane segments are not. To explore the secondary structure of the voltage-sensing domains, we used alanine-scanning mutagenesis through the region encompassing the first four transmembrane segments in the drk1 voltage-gated K(+) channel. We examined the mutation-induced perturbation in gating free energy for periodicity characteristic of alpha-helices. Our results are consistent with at least portions of S1, S2, S3, and S4 adopting alpha-helical secondary structure. In addition, both the S1-S2 and S3-S4 linkers exhibited substantial helical character. The distribution of gating perturbations for S1 and S2 suggest that these two helices interact primarily with two environments. In contrast, the distribution of perturbations for S3 and S4 were more complex, suggesting that the latter two helices make more extensive protein contacts, possibly interfacing directly with the shell of the pore domain.

  9. α-Helical Structural Elements within the Voltage-Sensing Domains of a K+ Channel

    Science.gov (United States)

    Li-Smerin, Yingying; Hackos, David H.; Swartz, Kenton J.

    2000-01-01

    Voltage-gated K+ channels are tetramers with each subunit containing six (S1–S6) putative membrane spanning segments. The fifth through sixth transmembrane segments (S5–S6) from each of four subunits assemble to form a central pore domain. A growing body of evidence suggests that the first four segments (S1–S4) comprise a domain-like voltage-sensing structure. While the topology of this region is reasonably well defined, the secondary and tertiary structures of these transmembrane segments are not. To explore the secondary structure of the voltage-sensing domains, we used alanine-scanning mutagenesis through the region encompassing the first four transmembrane segments in the drk1 voltage-gated K+ channel. We examined the mutation-induced perturbation in gating free energy for periodicity characteristic of α-helices. Our results are consistent with at least portions of S1, S2, S3, and S4 adopting α-helical secondary structure. In addition, both the S1–S2 and S3–S4 linkers exhibited substantial helical character. The distribution of gating perturbations for S1 and S2 suggest that these two helices interact primarily with two environments. In contrast, the distribution of perturbations for S3 and S4 were more complex, suggesting that the latter two helices make more extensive protein contacts, possibly interfacing directly with the shell of the pore domain. PMID:10613917

  10. Numerical modeling of formation of helical structures in reversed-field-pinch plasma

    International Nuclear Information System (INIS)

    Mizuguchi, N.; Ichiguchi, K.; Todo, Y.; Sanpei, A.; Oki, K.; Masamune, S.; Himura, H.

    2012-11-01

    Nonlinear three-dimensional magnetohydrodynamic(MHD) simulations have been executed for the low-aspect-ratio reversed-field-pinch (RFP) plasma to reveal the physical mechanism of the formation processes of helical structures. The simulation results show a clear formation of n=4 structure as a result of dominant growth of resistive modes, where n represents the toroidal mode number. The resultant relaxed helical state consists of a unique bean-shaped and hollow pressure profile in the poloidal cross section for both cases of resonant and non-resonant triggering instability modes. The results are partially comparable to the experimental observations. The physical mechanisms of those processes are examined. (author)

  11. Magnetic field structure near the plasma boundary in helical systems and divertor tokamaks

    International Nuclear Information System (INIS)

    Nagasaki, Kazunobu; Itoh, Kimitaka

    1990-02-01

    Magnetic field structure of the scrape off layer (SOL) region in both helical systems and divertor tokamaks is studied numerically by using model fields. The connection length of the field line to the wall is calculated. In helical systems, the connection length, L, has a logarithmic dependence on the distance from the outermost magnetic surface or that from the residual magnetic islands. The effect of axisymmetric fields on the field structure is also determined. In divertor tokamaks, the connection length also has logarithmic properties near the separatrix. Even when the perturbations, which resonate to rational surfaces near the plasma boundary, are added, logarithmic properties still remain. We compare the connection length of torsatron/helical-heliotron systems with that of divertor tokamaks. It is found that the former is shorter than the latter by one order magnitude with similar aspect ratio. (author)

  12. Helicity in proton–proton elastic scattering and the spin structure of the pomeron

    Directory of Open Access Journals (Sweden)

    Carlo Ewerz

    2016-12-01

    Full Text Available We discuss different models for the spin structure of the nonperturbative pomeron: scalar, vector, and rank-2 symmetric tensor. The ratio of single-helicity-flip to helicity-conserving amplitudes in polarised high-energy proton–proton elastic scattering, known as the complex r5 parameter, is calculated for these models. We compare our results to experimental data from the STAR experiment. We show that the spin-0 (scalar pomeron model is clearly excluded by the data, while the vector pomeron is inconsistent with the rules of quantum field theory. The tensor pomeron is found to be perfectly consistent with the STAR data.

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

    Science.gov (United States)

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

    2008-01-01

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

  14. Chirality and helicity of poly-benzyl-L-glutamate in liquid crystals and a wave structure that mimics collagen helicity in crimp

    Directory of Open Access Journals (Sweden)

    Vidal Benedicto de Campos

    2001-01-01

    Full Text Available Ideal biocompatible polymers must show a mimetic superstructure with biological supra-organization. Collagen-rich structures like tendons and ligaments are materials with various levels of order, from molecules to bundles of fibers, which affect their biomechanical properties and cellular interactions. Poly-benzyl-L-glutamate (PBLG displaying helicity was used here to test the development of wave-like structures as those occurring in collagen fibers. Birefringence of PBLG under various crystallization conditions was studied with a lambda/4 compensator according to Sénarmont. Qualitative observations were plainly sufficient to conclude that the PBLG fibrils were supra-organized helically as a chiral object. During crystallization stretched PBLG formed a helical superstructure with characteristic striation resembling waves (crimp. Supported by optical anisotropy findings, a twisted grain boundary liquid crystal type is proposed as a transition phase in the formation of the PBLG chiral object. A similarity with the wavy organization (crimp of collagen bundles is proposed.

  15. New helical-shape magnetic pole design for Magnetic Lead Screw enabling structure simplification

    DEFF Research Database (Denmark)

    Lu, Kaiyuan; Xia, Yongming; Wu, Weimin

    2015-01-01

    Magnetic lead screw (MLS) is a new type of high performance linear actuator that is attractive for many potential applications. The main difficulty of the MLS technology lies in the manufacturing of its complicated helical-shape magnetic poles. Structure simplification is, therefore, quite...

  16. Computational Prediction of Atomic Structures of Helical Membrane Proteins Aided by EM Maps

    Science.gov (United States)

    Kovacs, Julio A.; Yeager, Mark; Abagyan, Ruben

    2007-01-01

    Integral membrane proteins pose a major challenge for protein-structure prediction because only ≈100 high-resolution structures are available currently, thereby impeding the development of rules or empirical potentials to predict the packing of transmembrane α-helices. However, when an intermediate-resolution electron microscopy (EM) map is available, it can be used to provide restraints which, in combination with a suitable computational protocol, make structure prediction feasible. In this work we present such a protocol, which proceeds in three stages: 1), generation of an ensemble of α-helices by flexible fitting into each of the density rods in the low-resolution EM map, spanning a range of rotational angles around the main helical axes and translational shifts along the density rods; 2), fast optimization of side chains and scoring of the resulting conformations; and 3), refinement of the lowest-scoring conformations with internal coordinate mechanics, by optimizing the van der Waals, electrostatics, hydrogen bonding, torsional, and solvation energy contributions. In addition, our method implements a penalty term through a so-called tethering map, derived from the EM map, which restrains the positions of the α-helices. The protocol was validated on three test cases: GpA, KcsA, and MscL. PMID:17496035

  17. Assembly of alginate microfibers to form a helical structure using micromanipulation with a magnetic field

    International Nuclear Information System (INIS)

    Sun, Tao; Huang, Qiang; Shi, Qing; Wang, Huaping; Li, Pengyun; Fukuda, Toshio; Hu, Chengzhi; Nakajima, Masahiro

    2016-01-01

    Helical structures assembled using alginate microfibers have a promising spatial architecture mimicking in vivo vessels for culturing vascular cells. However, the helical structure can only be assembled at the macroscale, since a microassembly-based approach has not yet been developed. In this paper, we propose a magnetic-field-based micromanipulation method to fabricate a helical microstructure. By microfluidic spinning, alginate microfibers encapsulating magnetic nanoparticles are synthesized to enable the control of an electromagnetic needle (EMN). We developed a microrobotic system to actuate a micropipette to fix a free end of the microfiber, and then move the EMN to reel the microfiber around a micropillar. The motion of the EMN is guided using an upright microscope and a side-view camera. Because of the limitation of operation space, a spacer sleeve was designed to keep the tip of the EMN attracted to the microfiber, and simultaneously to keep the other part of the EMN isolated from the microfiber. To ensure the availability of the microfiber for continuously coiling, we enable the EMN tip to slide on the surface of the microfiber without changing the tensioning of the microfiber for positioning control. Furthermore, stable and repeatable micromanipulation was achieved to form multi-turn microfiber coils based on the motion planning of the EMN. Finally, we successfully fabricated a helical microstructure that can be applied in vascular tissue engineering in the future. (paper)

  18. Analysis on sliding helices and strands in protein structural ...

    Indian Academy of Sciences (India)

    PRAKASH KUMAR

    2007-06-16

    Jun 16, 2007 ... such studies. Several structural ... relationships such as hydrogen bonding and employed dynamic ..... thus be expected to improve prediction protocols such as ... International Conference on Intelligent Systems for Molecular.

  19. Accurate determination of interfacial protein secondary structure by combining interfacial-sensitive amide I and amide III spectral signals.

    Science.gov (United States)

    Ye, Shuji; Li, Hongchun; Yang, Weilai; Luo, Yi

    2014-01-29

    Accurate determination of protein structures at the interface is essential to understand the nature of interfacial protein interactions, but it can only be done with a few, very limited experimental methods. Here, we demonstrate for the first time that sum frequency generation vibrational spectroscopy can unambiguously differentiate the interfacial protein secondary structures by combining surface-sensitive amide I and amide III spectral signals. This combination offers a powerful tool to directly distinguish random-coil (disordered) and α-helical structures in proteins. From a systematic study on the interactions between several antimicrobial peptides (including LKα14, mastoparan X, cecropin P1, melittin, and pardaxin) and lipid bilayers, it is found that the spectral profiles of the random-coil and α-helical structures are well separated in the amide III spectra, appearing below and above 1260 cm(-1), respectively. For the peptides with a straight backbone chain, the strength ratio for the peaks of the random-coil and α-helical structures shows a distinct linear relationship with the fraction of the disordered structure deduced from independent NMR experiments reported in the literature. It is revealed that increasing the fraction of negatively charged lipids can induce a conformational change of pardaxin from random-coil to α-helical structures. This experimental protocol can be employed for determining the interfacial protein secondary structures and dynamics in situ and in real time without extraneous labels.

  20. Exploring the nucleon helicity structure with pp collisions

    International Nuclear Information System (INIS)

    Deshpande, Abhay

    2007-01-01

    After a brief history of nucleon spin crisis I will motivate the need for a high energy polarized proton collider. I will then describe the distinct advantages of this new facility to study the spin structure of the proton. I will highlight the recent achievements of the RHIC Spin program from the experimental side, and review the achievements in terms of physics impact now and in near future

  1. Observation of helical structure in a low energy plasma focus pinch

    International Nuclear Information System (INIS)

    Rout, R.K.; Shyam, A.

    1989-01-01

    Helical structure and hot spots were observed in a Mather-type plasma focus operated at 3 KJ of bank energy. The experiments were carried out with the help of a fast optical framing camera and two X-ray pin-hole cameras with different filters. It was observed that initially a conical pinch (with base diameter of 6 mm and length of 14 mm) with temperature of ≅ 10 2 eV was formed. This pinch disintegrated after ≅ 50 ns by a single lobe sausage instability into a central high temperature (≅ 10 3 eV) filament of 1 mm diameter and 8 mm length containing a high emissivity helical structure. This helix is probably responsible for generation of axial magnetic field and relaxation of the focus pinch. Hot spots of high X-ray intensity and temperature (≅ 10 3 eV) were also observed much beyond the filament region. (author)

  2. Phase diagram of structure of radial electric field in helical plasmas

    International Nuclear Information System (INIS)

    Toda, S.; Itoh, K.

    2002-01-01

    A set of transport equations in toroidal helical plasmas is analyzed, including the bifurcation of the radial electric field. Multiple solutions of E r for the ambipolar condition induces domains of different electric polarities. A structure of the domain interface is analyzed and a phase diagram is obtained in the space of the external control parameters. The region of the reduction of the anomalous transport is identified. (author)

  3. Integrated Structural Biology for α-Helical Membrane Protein Structure Determination.

    Science.gov (United States)

    Xia, Yan; Fischer, Axel W; Teixeira, Pedro; Weiner, Brian; Meiler, Jens

    2018-04-03

    While great progress has been made, only 10% of the nearly 1,000 integral, α-helical, multi-span membrane protein families are represented by at least one experimentally determined structure in the PDB. Previously, we developed the algorithm BCL::MP-Fold, which samples the large conformational space of membrane proteins de novo by assembling predicted secondary structure elements guided by knowledge-based potentials. Here, we present a case study of rhodopsin fold determination by integrating sparse and/or low-resolution restraints from multiple experimental techniques including electron microscopy, electron paramagnetic resonance spectroscopy, and nuclear magnetic resonance spectroscopy. Simultaneous incorporation of orthogonal experimental restraints not only significantly improved the sampling accuracy but also allowed identification of the correct fold, which is demonstrated by a protein size-normalized transmembrane root-mean-square deviation as low as 1.2 Å. The protocol developed in this case study can be used for the determination of unknown membrane protein folds when limited experimental restraints are available. Copyright © 2018 Elsevier Ltd. All rights reserved.

  4. Buckwheat trypsin inhibitor with helical hairpin structure belongs to a new family of plant defence peptides.

    Science.gov (United States)

    Oparin, Peter B; Mineev, Konstantin S; Dunaevsky, Yakov E; Arseniev, Alexander S; Belozersky, Mikhail A; Grishin, Eugene V; Egorov, Tsezi A; Vassilevski, Alexander A

    2012-08-15

    A new peptide trypsin inhibitor named BWI-2c was obtained from buckwheat (Fagopyrum esculentum) seeds by sequential affinity, ion exchange and reversed-phase chromatography. The peptide was sequenced and found to contain 41 amino acid residues, with four cysteine residues involved in two intramolecular disulfide bonds. Recombinant BWI-2c identical to the natural peptide was produced in Escherichia coli in a form of a cleavable fusion with thioredoxin. The 3D (three-dimensional) structure of the peptide in solution was determined by NMR spectroscopy, revealing two antiparallel α-helices stapled by disulfide bonds. Together with VhTI, a trypsin inhibitor from veronica (Veronica hederifolia), BWI-2c represents a new family of protease inhibitors with an unusual α-helical hairpin fold. The linker sequence between the helices represents the so-called trypsin inhibitory loop responsible for direct binding to the active site of the enzyme that cleaves BWI-2c at the functionally important residue Arg(19). The inhibition constant was determined for BWI-2c against trypsin (1.7×10(-1)0 M), and the peptide was tested on other enzymes, including those from various insect digestive systems, revealing high selectivity to trypsin-like proteases. Structural similarity shared by BWI-2c, VhTI and several other plant defence peptides leads to the acknowledgement of a new widespread family of plant peptides termed α-hairpinins.

  5. Structural fragment clustering reveals novel structural and functional motifs in α-helical transmembrane proteins

    Directory of Open Access Journals (Sweden)

    Vassilev Boris

    2010-04-01

    Full Text Available Abstract Background A large proportion of an organism's genome encodes for membrane proteins. Membrane proteins are important for many cellular processes, and several diseases can be linked to mutations in them. With the tremendous growth of sequence data, there is an increasing need to reliably identify membrane proteins from sequence, to functionally annotate them, and to correctly predict their topology. Results We introduce a technique called structural fragment clustering, which learns sequential motifs from 3D structural fragments. From over 500,000 fragments, we obtain 213 statistically significant, non-redundant, and novel motifs that are highly specific to α-helical transmembrane proteins. From these 213 motifs, 58 of them were assigned to function and checked in the scientific literature for a biological assessment. Seventy percent of the motifs are found in co-factor, ligand, and ion binding sites, 30% at protein interaction interfaces, and 12% bind specific lipids such as glycerol or cardiolipins. The vast majority of motifs (94% appear across evolutionarily unrelated families, highlighting the modularity of functional design in membrane proteins. We describe three novel motifs in detail: (1 a dimer interface motif found in voltage-gated chloride channels, (2 a proton transfer motif found in heme-copper oxidases, and (3 a convergently evolved interface helix motif found in an aspartate symporter, a serine protease, and cytochrome b. Conclusions Our findings suggest that functional modules exist in membrane proteins, and that they occur in completely different evolutionary contexts and cover different binding sites. Structural fragment clustering allows us to link sequence motifs to function through clusters of structural fragments. The sequence motifs can be applied to identify and characterize membrane proteins in novel genomes.

  6. Stochastic field line structures appearing in field line tracing calculations for a helical magnetic limiter on TORE SUPRA

    International Nuclear Information System (INIS)

    Fuchs, G.; Steffen, B.; Blenski, T.; Grosman, A.; Samain, A.

    1985-05-01

    The influence on the structure of the magnetic field of a tokamak produced by small helical currents flowing near the plasma in TORE SUPRA was investigated numerically by drawing Poincare plots. The current in the helical conductors, the pitch of the windings, the rotational transform and the plasma pressure have been varied. The topology of the magnetic field line structure is discussed in some detail and simple examples are given for illustration. (orig.)

  7. Energy landscape, structure and rate effects on strength properties of alpha-helical proteins

    International Nuclear Information System (INIS)

    Bertaud, Jeremie; Hester, Joshua; Jimenez, Daniel D; Buehler, Markus J

    2010-01-01

    The strength of protein domains is crucial to identify the mechanical role of protein domains in biological processes such as mechanotransduction, tissue mechanics and tissue remodeling. Whereas the concept of strength has been widely investigated for engineered materials, the strength of fundamental protein material building blocks and how it depends on structural parameters such as the chemical bonding, the protein filament length and the timescale of observation or deformation velocity remains poorly understood. Here we report a systematic analysis of the influence of key parameters that define the energy landscape of the strength properties of alpha-helical protein domains, including energy barriers, unfolding and refolding distances, the locations of folded and unfolded states, as well as variations of the length and pulling velocity of alpha-helical protein filaments. The analysis is facilitated by the development of a double-well mesoscale potential formulation, utilized here to carry out a systematic numerical analysis of the behavior of alpha-helices. We compare the results against widely used protein strength models based on the Bell model, one of the simplest models used to characterize the strength of protein filaments. We find that, whereas Bell-type models are a reasonable approximation to describe the rupture of alpha-helical protein domains for a certain range of pulling speeds and values of energy barriers, the model ceases to hold for very large energy barriers and for very small pulling speeds, in agreement with earlier findings. We conclude with an application of our mesoscale model to investigate the effect of the length of alpha-helices on their mechanical strength. We find a weakening effect as the length of alpha-helical proteins increases, followed by an asymptotic regime in which the strength remains constant. We compare strand lengths found in biological proteins with the scaling law of strength versus alpha-helix filament length. The

  8. Crystal structure of bromidobis(naphthalen-1-ylantimony(III

    Directory of Open Access Journals (Sweden)

    Omar bin Shawkataly

    2014-10-01

    Full Text Available In the title compound, [SbBr(C10H72], the SbIII atom has a distorted trigonal–pyramidal coordination geometry and the planes of the two naphthalene ring systems make a dihedral angle of 80.26 (18°. An intramolecular C—H...Br hydrogen bond forms an S(5 ring motif. In the crystal, weak C—H...Br interactions link the molecules into helical chains along the b-axis direction.

  9. Single-molecule magnet behavior in an octanuclear dysprosium(iii) aggregate inherited from helical triangular Dy3 SMM-building blocks.

    Science.gov (United States)

    Zhang, Li; Zhang, Peng; Zhao, Lang; Wu, Jianfeng; Guo, Mei; Tang, Jinkui

    2016-06-28

    An unprecedented octanuclear dysprosium(iii) cluster with the formula [Dy8L6(μ3-OH)4(μ2-CH3O)2(CH3OH)6(H2O)2]·6H2O·10CH3OH·2CH3CN () based on a nonlinearly tritopic aroylhydrazone ligand H3L has been isolated, realizing the successful linking of pairwise interesting triangular Dy3 SMMs. It is noteworthy that two enantiomers (Λ and Δ configurations) individually behaving as a coordination-induced chirality presented in the Dy3 helicate are connected in the meso Dy8 cluster. Remarkably, alternating-current magnetic susceptibility measurements revealed that the Dy8 cluster shows typical SMM behavior inherited from its Dy3 helical precursor. It is one of the rare polynuclear Lnn SMMs (n > 7) under zero dc field.

  10. Elasto-dynamic analysis of a gear pump-Part III: Experimental validation procedure and model extension to helical gears

    Science.gov (United States)

    Mucchi, E.; Dalpiaz, G.

    2015-01-01

    This work concerns external gear pumps for automotive applications, which operate at high speed and low pressure. In previous works of the authors (Part I and II, [1,2]), a non-linear lumped-parameter kineto-elastodynamic model for the prediction of the dynamic behaviour of external gear pumps was presented. It takes into account the most important phenomena involved in the operation of this kind of machine. The two main sources of noise and vibration are considered: pressure pulsation and gear meshing. The model has been used in order to foresee the influence of working conditions and design modifications on vibration generation. The model's experimental validation is a difficult task. Thus, Part III proposes a novel methodology for the validation carried out by the comparison of simulations and experimental results concerning forces and moments: it deals with the external and inertial components acting on the gears, estimated by the model, and the reactions and inertial components on the pump casing and the test plate, obtained by measurements. The validation is carried out comparing the level of the time synchronous average in the time domain and the waterfall maps in the frequency domain, with particular attention to identify system resonances. The validation results are satisfactory globally, but discrepancies are still present. Moreover, the assessed model has been properly modified for the application to a new virtual pump prototype with helical gears in order to foresee gear accelerations and dynamic forces. Part IV is focused on improvements in the modelling and analysis of the phenomena bound to the pressure evolution around the gears in order to achieve results closer to the measured values. As a matter of fact, the simulation results have shown that a variable meshing stiffness has a notable contribution on the dynamic behaviour of the pump but this is not as important as the pressure phenomena. As a consequence, the original model was modified with the

  11. Helical filaments

    Energy Technology Data Exchange (ETDEWEB)

    Barbieri, Nicholas; Lim, Khan; Durand, Magali; Baudelet, Matthieu; Richardson, Martin [Townes Laser Institute, CREOL—The College of Optics and Photonics, University of Central Florida, Orlando, Florida 32816 (United States); Hosseinimakarem, Zahra; Johnson, Eric [Micro-Photonics Laboratory – Center for Optical Material Science, Clemson, Anderson, South Carolina 29634 (United States)

    2014-06-30

    The shaping of laser-induced filamenting plasma channels into helical structures by guiding the process with a non-diffracting beam is demonstrated. This was achieved using a Bessel beam superposition to control the phase of an ultrafast laser beam possessing intensities sufficient to induce Kerr effect driven non-linear self-focusing. Several experimental methods were used to characterize the resulting beams and confirm the observed structures are laser air filaments.

  12. Helical structures in vertically aligned dust particle chains in a complex plasma

    Science.gov (United States)

    Hyde, Truell W.; Kong, Jie; Matthews, Lorin S.

    2013-05-01

    Self-assembly of structures from vertically aligned, charged dust particle bundles within a glass box placed on the lower, powered electrode of a Gaseous Electronics Conference rf reference cell were produced and examined experimentally. Self-organized formation of one-dimensional vertical chains, two-dimensional zigzag structures, and three-dimensional helical structures of triangular, quadrangular, pentagonal, hexagonal, and heptagonal symmetries are shown to occur. System evolution is shown to progress from a one-dimensional chain structure, through a zigzag transition to a two-dimensional, spindlelike structure, and then to various three-dimensional, helical structures exhibiting multiple symmetries. Stable configurations are found to be dependent upon the system confinement, γ2=ω0h/ω0v2 (where ω0h,v are the horizontal and vertical dust resonance frequencies), the total number of particles within a bundle, and the rf power. For clusters having fixed numbers of particles, the rf power at which structural phase transitions occur is repeatable and exhibits no observable hysteresis. The critical conditions for these structural phase transitions as well as the basic symmetry exhibited by the one-, two-, and three-dimensional structures that subsequently develop are in good agreement with the theoretically predicted configurations of minimum energy determined employing molecular dynamics simulations for charged dust particles confined in a prolate, spheroidal potential as presented theoretically by Kamimura and Ishihara [Kamimura and Ishihara, Phys. Rev. EPLEEE81063-651X10.1103/PhysRevE.85.016406 85, 016406 (2012)].

  13. Three-dimensional structure of a schistosome serpin revealing an unusual configuration of the helical subdomain

    Energy Technology Data Exchange (ETDEWEB)

    Granzin, Joachim [Institute of Complex Systems, ICS-6: Structural Biochemistry, Forschungszentrum Jülich, 52425 Jülich (Germany); Huang, Ying; Topbas, Celalettin [Department of Cell Biology, Lerner Research Institute, Cleveland Clinic, Cleveland, OH 44195 (United States); Huang, Wenying [Department of Cancer Biology, Lerner Research Institute, Cleveland Clinic, Cleveland, OH 44195 (United States); Wu, Zhiping [Department of Cell Biology, Lerner Research Institute, Cleveland Clinic, Cleveland, OH 44195 (United States); Misra, Saurav [Department of Molecular Cardiology, Lerner Research Institute, Cleveland Clinic, Cleveland, OH 44195 (United States); Hazen, Stanley L. [Department of Cell Biology, Lerner Research Institute, Cleveland Clinic, Cleveland, OH 44195 (United States); Blanton, Ronald E. [Department of Infectious Diseases, Case Western Reserve University, Cleveland, OH 44190 (United States); Lee, Xavier [Department of Cell Biology, Lerner Research Institute, Cleveland Clinic, Cleveland, OH 44195 (United States); Weiergräber, Oliver H., E-mail: o.h.weiergraeber@fz-juelich.de [Institute of Complex Systems, ICS-6: Structural Biochemistry, Forschungszentrum Jülich, 52425 Jülich (Germany)

    2012-06-01

    The crystal structure of ShSPI, a serpin from the blood fluke S. haematobium, reveals some peculiar features of the helical subdomain which have not been observed previously in the serpin superfamily. Parasitic organisms are constantly challenged by the defence mechanisms of their respective hosts, which often depend on serine protease activities. Consequently, protease inhibitors such as those belonging to the serpin superfamily have emerged as protective elements that support the survival of the parasites. This report describes the crystal structure of ShSPI, a serpin from the trematode Schistosoma haematobium. The protein is exposed on the surface of invading cercaria as well as of adult worms, suggesting its involvement in the parasite–host interaction. While generally conforming to the well established serpin fold, the structure reveals several distinctive features, mostly concerning the helical subdomain of the protein. It is proposed that these peculiarities are related to the unique biological properties of a small serpin subfamily which is conserved among pathogenic schistosomes.

  14. Magnetohydrodynamic helical structures in nominally axisymmetric low-shear tokamak plasmas

    International Nuclear Information System (INIS)

    Graves, J P; Brunetti, D; Cooper, W A; Reimerdes, H; Halpern, F; Pochelon, A; Sauter, O; Chapman, I T

    2013-01-01

    The primary goal of hybrid scenarios in tokamaks is to enable high performance operation with large plasma currents whilst avoiding MHD instabilities. However, if a local minimum in the safety factor is allowed to approach unity, the energy required to overcome stabilizing magnetic field line bending is very small, and as a consequence, large MHD structures can be created, with typically dominant m = n = 1 helical component. If there is no exact q = 1 rational surface the essential character of these modes can be modelled assuming ideal nested magnetic flux surfaces. The methods used to characterize these structures include linear and non-linear ideal MHD stability calculations which evaluate the departure from an axisymmetric plasma state, and also equilibrium calculations using a 3D equilibrium code. While these approaches agree favourably for simulations of ITER relevant hybrid regimes in this paper, the relevance of the ideal MHD model itself is tested through empirical examination of helical states in MAST and TCV. While long lived modes in MAST do not have island structures, some of the continuous mode oscillations exhibited in high elongation experiments in TCV indicate that resistivity may play a role in further weakening the ability of the tokamak core to remain axisymmetric. The simulations and experiments consistently highlight the need to control the safety factor in hybrid scenarios planned for future fusion grade tokamaks such as ITER. (paper)

  15. In situ structure solution of helical sulphur at 3 GPa and 400 C

    International Nuclear Information System (INIS)

    Crichton, W.A.; Vaughan, G.B.M.; Mezouar, M.

    2001-01-01

    The structure of a 2-chain helical form of sulphur with 9 atoms per unit-cell has been determined from powder synchrotron X-ray diffraction data obtained at 3 GPa and 400 C, using a combination of global optimization, simulated annealing and Rietveld refinement techniques. Final refinement of the structure in trigonal space group P3 2 21 (no. 154) results in a = 7.0897(2) A, c = 4.30238(9) A and V = 187.282(10) A 3 . There are two unique S sites per unit cell, the general S1 6c position with x = 0.7727(9), y = 0.3067(11) and z = 0.6105(12) and the S2 3b with x = 0.8755(8) A. Bond length and angle analysis shows S1-S1 = 2.070(4) A and S2-S2 = 2.096(7) A with an helical S1-S1-S1 divalent angle of 102.7(2) and 101.7(3) for S2-S2-S2. The 2 helices formed, contrary to other polymeric sulphur phases (principally, ψ-S), are non-chiral and evidently have repeats along the (001) translation; that is one turn includes each of the 3 equivalent atoms about the 3 2 -screw axis (S1 helix) and vertex (S2) of the cell. This phase, although temperature quenchable, is observed to back transform to a 4.04 A phase at pressures less than 0.5 GPa. It is likely that this phase represents the true form of the phase XII of Vezzoli and Walsh. (orig.)

  16. In situ structure solution of helical sulphur at 3 GPa and 400 C

    Energy Technology Data Exchange (ETDEWEB)

    Crichton, W.A.; Vaughan, G.B.M.; Mezouar, M. [European Synchrotron Radiation Facility (ESRF), 38 - Grenoble (France)

    2001-07-01

    The structure of a 2-chain helical form of sulphur with 9 atoms per unit-cell has been determined from powder synchrotron X-ray diffraction data obtained at 3 GPa and 400 C, using a combination of global optimization, simulated annealing and Rietveld refinement techniques. Final refinement of the structure in trigonal space group P3{sub 2}21 (no. 154) results in a = 7.0897(2) A, c = 4.30238(9) A and V = 187.282(10) A{sup 3}. There are two unique S sites per unit cell, the general S1 6c position with x = 0.7727(9), y = 0.3067(11) and z = 0.6105(12) and the S2 3b with x = 0.8755(8) A. Bond length and angle analysis shows S1-S1 = 2.070(4) A and S2-S2 = 2.096(7) A with an helical S1-S1-S1 divalent angle of 102.7(2) and 101.7(3) for S2-S2-S2. The 2 helices formed, contrary to other polymeric sulphur phases (principally, {psi}-S), are non-chiral and evidently have repeats along the (001) translation; that is one turn includes each of the 3 equivalent atoms about the 3{sub 2}-screw axis (S1 helix) and vertex (S2) of the cell. This phase, although temperature quenchable, is observed to back transform to a 4.04 A phase at pressures less than 0.5 GPa. It is likely that this phase represents the true form of the phase XII of Vezzoli and Walsh. (orig.)

  17. Pressure effect on the amide I frequency of the solvated α-helical structure in water

    International Nuclear Information System (INIS)

    Takekiyo, T; Yoshimura, Y; Shimizu, A; Koizumi, T; Kato, M; Taniguchi, Y

    2007-01-01

    As a model system of the pressure dependence of the amide I mode of the solvated α-helical structure in a helical peptide, we have calculated the frequency shifts of the amide I modes as a function of the distance between trans-N-methylacetamide (t-NMA) dimer and a water molecule (d C=O···H-O ) by the density-functional theory (DFT) method at the B3LYP/6-31G++(d,p) level. Two amide I frequencies at 1652 and 1700 cm -1 were observed under this calculation. The former is ascribed to the amide I mode forming the intermolecular hydrogen bond (H-bond) between t-NMA and H 2 O in addition to the intermolecular H-bond in the t-NMA dimer. The latter is due to the amide I mode forming only the intermolecular H-bond in the t-NMA dimer. We have found that the amide I frequency at 1652 cm -1 shifts to a lower frequency with decreasing d C=O···H-O ) (i.e., increasing pressure), whereas that at 1700 cm -1 shifts to a higher frequency. The amide I frequency shift of 1652 cm -1 is larger than that of 1700 cm -1 by the intermolecular H-bond. Thus, our results clearly indicate that the pressure-induced amide I frequency shift of the solvated α-helical structure correlates with the change in d C=O···H-O )

  18. Polarization Selectivity of Artificial Anisotropic Structures Based on DNA-Like Helices

    International Nuclear Information System (INIS)

    Semchenko, I. V.; Khakhomov, S. A.; Balmakov, A. P.

    2010-01-01

    Currently, 2D and 3D structures of different symmetries can be formed from DNA molecules. The electromagnetic properties of this new natural chiral material can be changed by metalizing DNA. Spatial structures of this type can be used in nanotechnology to prepare metamaterials for the far-UV region. It is shown by the example of an octahedron and a cube composed of DNA-like helices that these structures may exhibit polarization selectivity to electromagnetic radiation. In addition, it is suggested that the effect of the polarization selectivity of DNA-like artificial structures may also occur in the soft X-ray region for all living organisms in nature due to the universal DNA form.

  19. Circularly-polarized, semitransparent and double-sided holograms based on helical photonic structures.

    Science.gov (United States)

    Kobashi, Junji; Yoshida, Hiroyuki; Ozaki, Masanori

    2017-11-28

    Recent advances in nanofabrication techniques are opening new frontiers in holographic devices, with the capability to integrate various optical functions in a single device. However, while most efficient holograms are achieved in reflection-mode configurations, they are in general opaque because of the reflective substrate that must be used, and therefore, have limited applicability. Here, we present a semi-transparent, reflective computer-generated hologram that is circularly-polarization dependent, and reconstructs different wavefronts when viewed from different sides. The integrated functionality is realized using a single thin-film of liquid crystal with a self-organized helical structure that Bragg reflects circularly-polarized light over a certain band of wavelengths. Asymmetry depending on the viewing side is achieved by exploiting the limited penetration depth of light in the helical structure as well as the nature of liquid crystals to conform to different orientational patterns imprinted on the two substrates sandwiching the material. Also, because the operation wavelength is determined by the reflection band position, pseudo-color holograms can be made by simply stacking layers with different designs. The unique characteristics of this hologram may find applications in polarization-encoded security holograms and see-through holographic signage where different information need to be displayed depending on the viewing direction.

  20. Continuous liquid level detection based on two parallel plastic optical fibers in a helical structure

    Science.gov (United States)

    Zhang, Yingzi; Hou, Yulong; Zhang, Yanjun; Hu, Yanjun; Zhang, Liang; Gao, Xiaolong; Zhang, Huixin; Liu, Wenyi

    2018-02-01

    A simple and low-cost continuous liquid-level sensor based on two parallel plastic optical fibers (POFs) in a helical structure is presented. The change in the liquid level is determined by measuring the side-coupling power in the passive fiber. The side-coupling ratio is increased by just filling the gap between the two POFs with ultraviolet-curable optical cement, making the proposed sensor competitive. The experimental results show that the side-coupling power declines as the liquid level rises. The sensitivity and the measurement range are flexible and affected by the geometric parameters of the helical structure. A higher sensitivity of 0.0208 μW/mm is acquired for a smaller curvature radius of 5 mm, and the measurement range can be expanded to 120 mm by enlarging the screw pitch to 40 mm. In addition, the reversibility and temperature dependence are studied. The proposed sensor is a cost-effective solution offering the advantages of a simple fabrication process, good reversibility, and compensable temperature dependence.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-07-15

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

  2. HELICAL MOTIONS OF FINE-STRUCTURE PROMINENCE THREADS OBSERVED BY HINODE AND IRIS

    Energy Technology Data Exchange (ETDEWEB)

    Okamoto, Takenori J. [National Astronomical Observatory of Japan, Mitaka, Tokyo 181-8588 (Japan); Liu, Wei [Bay Area Environmental Research Institute, 625 2nd Street, Suite 209, Petaluma, CA 94952 (United States); Tsuneta, Saku, E-mail: joten.okamoto@nao.ac.jp [ISAS/JAXA, Sagamihara, Kanagawa 252-5210 (Japan)

    2016-11-10

    Fine-structure dynamics in solar prominences holds critical clues to understanding their physical nature of significant space-weather implications. We report evidence of rotational motions of horizontal helical threads in two active-region prominences observed by the Hinode and/or Interface Region Imaging Spectrograph satellites at high resolution. In the first event, we found transverse motions of brightening threads at speeds up to 55 km s{sup -1} seen in the plane of the sky. Such motions appeared as sinusoidal space–time trajectories with a typical period of ∼390 s, which is consistent with plane-of-sky projections of rotational motions. Phase delays at different locations suggest the propagation of twists along the threads at phase speeds of 90–270 km s{sup -1}. At least 15 episodes of such motions occurred in two days, none associated with an eruption. For these episodes, the plane-of-sky speed is linearly correlated with the vertical travel distance, suggestive of a constant angular speed. In the second event, we found Doppler velocities of 30–40 km s{sup -1} in opposite directions in the top and bottom portions of the prominence, comparable to the plane-of-sky speed. The moving threads have about twice broader line widths than stationary threads. These observations, when taken together, provide strong evidence for rotations of helical prominence threads, which were likely driven by unwinding twists triggered by magnetic reconnection between twisted prominence magnetic fields and ambient coronal fields.

  3. Effect of Anisotropy Structure on Plume Entropy and Reactive Mixing in Helical Flows

    DEFF Research Database (Denmark)

    Ye, Yu; Chiogna, Gabriele; Lu, Chunhui

    2018-01-01

    Plume dilution and reactive mixing can be considerably enhanced by helical flows occurring in three-dimensional anisotropic porous media. In this study, we perform conservative and reactive transport simulations considering different anisotropy structures of a single inclusion with the objective...... of exploring the effect of the inclusion’s geometry and orientation on the patterns of twisted streamlines and on the overall dilution and reaction of solute plumes. We analyzed 100 different scenarios by varying key parameters such as the angle of the anisotropic structures with respect to the average flow...... velocity, the spacing between alternated heterogeneous zones of coarse and fine materials, the permeability contrast between such matrices, and the magnitude of the seepage velocity. Entropy conservation equations and entropy-based metrics for both conservative and reactive species were adopted to quantify...

  4. Influence of 63Ser phosphorylation and dephosphorylation on the structure of the stathmin helical nucleation sequence: a molecular dynamics study.

    Science.gov (United States)

    Missimer, John H; Steinmetz, Michel O; van Gunsteren, Wilfred F; Dolenc, Jožica

    2012-10-23

    Phosphorylation is an important mechanism regulating protein-protein interactions involving intrinsically disordered protein regions. Stathmin, an archetypical example of an intrinsically disordered protein, is a key regulator of microtubule dynamics in which phosphorylation of 63Ser within the helical nucleation sequence strongly down-regulates the tubulin binding and microtubule destabilizing activities of the protein. Experimental studies on a peptide encompassing the 19-residue helical nucleation sequence of stathmin (residues 55-73) indicate that phosphorylation of 63Ser destabilizes the peptide's secondary structure by disrupting the salt bridges supporting its helical conformation. In order to investigate this hypothesis at atomic resolution, we performed molecular dynamics simulations of nonphosphorylated and phosphorylated stathmin-[55-73] at room temperature and pressure, neutral pH, and explicit solvation using the recently released GROMOS force field 54A7. In the simulations of nonphosphorylated stathmin-[55-73] emerged salt bridges associated with helical configurations. In the simulations of 63Ser phosphorylated stathmin-[55-73] these configurations dispersed and were replaced by a proliferation of salt bridges yielding disordered configurations. The transformation of the salt bridges was accompanied by emergence of numerous interactions between main and side chains, involving notably the oxygen atoms of the phosphorylated 63Ser. The loss of helical structure induced by phosphorylation is reversible, however, as a final simulation showed. The results extend the hypothesis of salt bridge derangement suggested by experimental observations of the stathmin nucleation sequence, providing new insights into regulation of intrinsically disordered protein systems mediated by phosphorylation.

  5. Hydration structure of Ti(III) and Cr(III): Monte Carlo simulation ...

    African Journals Online (AJOL)

    Classical Monte Carlo simulations were performed to investigate the solvation structures of Ti(III) and Cr(III) ions in water with only ion-water pair interaction potential and by including three-body correction terms. The hydration structures were evaluated in terms of radial distribution functions, coordination numbers and ...

  6. TRANSAT-- method for detecting the conserved helices of functional RNA structures, including transient, pseudo-knotted and alternative structures.

    Science.gov (United States)

    Wiebe, Nicholas J P; Meyer, Irmtraud M

    2010-06-24

    The prediction of functional RNA structures has attracted increased interest, as it allows us to study the potential functional roles of many genes. RNA structure prediction methods, however, assume that there is a unique functional RNA structure and also do not predict functional features required for in vivo folding. In order to understand how functional RNA structures form in vivo, we require sophisticated experiments or reliable prediction methods. So far, there exist only a few, experimentally validated transient RNA structures. On the computational side, there exist several computer programs which aim to predict the co-transcriptional folding pathway in vivo, but these make a range of simplifying assumptions and do not capture all features known to influence RNA folding in vivo. We want to investigate if evolutionarily related RNA genes fold in a similar way in vivo. To this end, we have developed a new computational method, Transat, which detects conserved helices of high statistical significance. We introduce the method, present a comprehensive performance evaluation and show that Transat is able to predict the structural features of known reference structures including pseudo-knotted ones as well as those of known alternative structural configurations. Transat can also identify unstructured sub-sequences bound by other molecules and provides evidence for new helices which may define folding pathways, supporting the notion that homologous RNA sequence not only assume a similar reference RNA structure, but also fold similarly. Finally, we show that the structural features predicted by Transat differ from those assuming thermodynamic equilibrium. Unlike the existing methods for predicting folding pathways, our method works in a comparative way. This has the disadvantage of not being able to predict features as function of time, but has the considerable advantage of highlighting conserved features and of not requiring a detailed knowledge of the cellular

  7. Generation of uniform magnetic field using a spheroidal helical coil structure

    International Nuclear Information System (INIS)

    Öztürk, Yavuz; Aktaş, Bekir

    2016-01-01

    Uniformity of magnetic fields are of great importance especially in magnetic resonance studies, namely in magnetic resonance spectroscopy applications (NMR, FMR, ESR, EPR etc.) and magnetic resonance imaging applications (MRI, FMRI). Field uniformity is also required in some other applications such as eddy current probes, magnetometers, magnetic traps, particle counters etc. Here we proposed a coil winding regime, which follows the surface of a spheroid (an ellipsoid of rotation); in light of previous theoretical studies suggesting perfect uniformity for a constant ampere per turn in the axial direction thereof. We demonstrated our theoretical results from finite element calculations suggesting 0.15% of field uniformity for the proposed structure, which we called a Spheroidal Helical Coil. (paper)

  8. Structural transitions and guest/host complexing of liquid crystal helical nanofilaments induced by nanoconfinement.

    Science.gov (United States)

    Kim, Hanim; Ryu, Seong Ho; Tuchband, Michael; Shin, Tae Joo; Korblova, Eva; Walba, David M; Clark, Noel A; Yoon, Dong Ki

    2017-02-01

    A lamellar liquid crystal (LC) phase of certain bent-core mesogenic molecules can be grown in a manner that generates a single chiral helical nanofilament in each of the cylindrical nanopores of an anodic aluminum oxide (AAO) membrane. By introducing guest molecules into the resulting composite chiral nanochannels, we explore the structures and functionality of the ordered guest/host LC complex, verifying the smectic-like positional order of the fluidic nematic LC phase, which is obtained by the combination of the LC organization and the nanoporous AAO superstructure. The guest nematic LC 4'- n -pentyl-4-cyanobiphenyl is found to form a distinctive fluid layered ordered LC complex at the nanofilament/guest interface with the host 1,3-phenylene bis[4-(4-nonyloxyphenyliminomethyl)benzoate], where this interface contacts the AAO cylinder wall. Filament growth form is strongly influenced by mixture parameters and pore dimensions.

  9. Prospective Phase I-II Trial of Helical Tomotherapy With or Without Chemotherapy for Postoperative Cervical Cancer Patients

    International Nuclear Information System (INIS)

    Schwarz, Julie K.; Wahab, Sasa; Grigsby, Perry W.

    2011-01-01

    Purpose: To investigate, in a prospective trial, the acute and chronic toxicity of patients with cervical cancer treated with surgery and postoperative intensity-modulated radiotherapy (RT) delivered using helical tomotherapy, with or without the administration of concurrent chemotherapy. Patients and Methods: A total of 24 evaluable patients entered the study between March 2006 and August 2009. The indications for postoperative RT were tumor size, lymphovascular space invasion, and the depth of cervical stromal invasion in 15 patients; 9 patients underwent postoperative RT because of surgically positive lymph nodes. All patients underwent pelvic RT delivered with helical tomotherapy and intracavitary high-dose-rate brachytherapy. Treatment consisted of concurrent weekly platinum in 17, sequential carboplatin/Taxol in 1, and RT alone in 6. The patients were monitored for acute and chronic toxicity using the Common Toxicity Criteria, version 3.0. Results: The median follow-up was 24 months (range, 4–49). At the last follow-up visit, 23 patients were alive and disease free. Of the 24 patients, 12 (50%) experienced acute Grade 3 gastrointestinal toxicity (anorexia in 5, diarrhea in 4, and nausea in 3). One patient developed acute Grade 4 genitourinary toxicity (vesicovaginal fistula). For patients treated with concurrent chemotherapy, the incidence of acute Grade 3 and 4 hematologic toxicity was 71% and 24%, respectively. For patients treated without concurrent chemotherapy, the incidence of acute Grade 3 and 4 hematologic toxicity was 29% and 14%, respectively. Two long-term toxicities occurred (vesicovaginal fistula at 25 months and small bowel obstruction at 30 months). The overall and progression-free survival rate at 3 years for all patients was 100% and 89%, respectively. Conclusion: The results of our study have shown that postoperative external RT for cervical cancer delivered with helical tomotherapy and high-dose-rate brachytherapy and with or without

  10. Prospective Phase I-II Trial of Helical Tomotherapy With or Without Chemotherapy for Postoperative Cervical Cancer Patients

    Energy Technology Data Exchange (ETDEWEB)

    Schwarz, Julie K., E-mail: jschwarz@radonc.wustl.edu [Department of Radiation Oncology, Mallinckrodt Institute of Radiology, Washington University School of Medicine, St. Louis, MO (United States); Department of Cell Biology and Physiology, Mallinckrodt Institute of Radiology, Washington University School of Medicine, St. Louis, MO (United States); Alvin J. Siteman Cancer Center, Washington University School of Medicine, St. Louis, MO (United States); Wahab, Sasa [Cobb Center for Radiation Oncology Center, Austell, GA (United States); Grigsby, Perry W. [Department of Radiation Oncology, Mallinckrodt Institute of Radiology, Washington University School of Medicine, St. Louis, MO (United States); Alvin J. Siteman Cancer Center, Washington University School of Medicine, St. Louis, MO (United States); Division of Nuclear Medicine, Mallinckrodt Institute of Radiology, Washington University School of Medicine, St. Louis, MO (United States); Department of Obstetrics and Gynecology, Mallinckrodt Institute of Radiology, Washington University School of Medicine, St. Louis, MO (United States)

    2011-12-01

    Purpose: To investigate, in a prospective trial, the acute and chronic toxicity of patients with cervical cancer treated with surgery and postoperative intensity-modulated radiotherapy (RT) delivered using helical tomotherapy, with or without the administration of concurrent chemotherapy. Patients and Methods: A total of 24 evaluable patients entered the study between March 2006 and August 2009. The indications for postoperative RT were tumor size, lymphovascular space invasion, and the depth of cervical stromal invasion in 15 patients; 9 patients underwent postoperative RT because of surgically positive lymph nodes. All patients underwent pelvic RT delivered with helical tomotherapy and intracavitary high-dose-rate brachytherapy. Treatment consisted of concurrent weekly platinum in 17, sequential carboplatin/Taxol in 1, and RT alone in 6. The patients were monitored for acute and chronic toxicity using the Common Toxicity Criteria, version 3.0. Results: The median follow-up was 24 months (range, 4-49). At the last follow-up visit, 23 patients were alive and disease free. Of the 24 patients, 12 (50%) experienced acute Grade 3 gastrointestinal toxicity (anorexia in 5, diarrhea in 4, and nausea in 3). One patient developed acute Grade 4 genitourinary toxicity (vesicovaginal fistula). For patients treated with concurrent chemotherapy, the incidence of acute Grade 3 and 4 hematologic toxicity was 71% and 24%, respectively. For patients treated without concurrent chemotherapy, the incidence of acute Grade 3 and 4 hematologic toxicity was 29% and 14%, respectively. Two long-term toxicities occurred (vesicovaginal fistula at 25 months and small bowel obstruction at 30 months). The overall and progression-free survival rate at 3 years for all patients was 100% and 89%, respectively. Conclusion: The results of our study have shown that postoperative external RT for cervical cancer delivered with helical tomotherapy and high-dose-rate brachytherapy and with or without

  11. Multireversible redox processes in pentanuclear bis(triple-helical) manganese complexes featuring an oxo-centered triangular {Mn(II)2Mn(III)(μ3-O)}5+ or {Mn(II)Mn(III)2(μ3-O)}6+ core wrapped by two {Mn(II)2(bpp)3}-.

    Science.gov (United States)

    Romain, Sophie; Rich, Jordi; Sens, Cristina; Stoll, Thibaut; Benet-Buchholz, Jordi; Llobet, Antoni; Rodriguez, Montserrat; Romero, Isabel; Clérac, Rodolphe; Mathonière, Corine; Duboc, Carole; Deronzier, Alain; Collomb, Marie-Noëlle

    2011-09-05

    A new pentanuclear bis(triple-helical) manganese complex has been isolated and characterized by X-ray diffraction in two oxidation states: [{Mn(II)(μ-bpp)(3)}(2)Mn(II)(2)Mn(III)(μ-O)](3+) (1(3+)) and [{Mn(II)(μ-bpp)(3)}(2)Mn(II)Mn(III)(2)(μ-O)](4+) (1(4+)). The structure consists of a central {Mn(3)(μ(3)-O)} core of Mn(II)(2)Mn(III) (1(3+)) or Mn(II)Mn(III)(2) ions (1(4+)) which is connected to two apical Mn(II) ions through six bpp(-) ligands. Both cations have a triple-stranded helicate configuration, and a pair of enantiomers is present in each crystal. The redox properties of 1(3+) have been investigated in CH(3)CN. A series of five distinct and reversible one-electron waves is observed in the -1.0 and +1.50 V potential range, assigned to the Mn(II)(4)Mn(III)/Mn(II)(5), Mn(II)(3)Mn(III)(2)/Mn(II)(4)Mn(III), Mn(II)(2)Mn(III)(3)/Mn(II)(3)Mn(III)(2), Mn(II)Mn(III)(4)/Mn(II)(2)Mn(III)(3), and Mn(III)(5)/Mn(II)Mn(III)(4) redox couples. The two first oxidation processes leading to Mn(II)(3)Mn(III)(2) (1(4+)) and Mn(II)(2)Mn(III)(3) (1(5+)) are related to the oxidation of the Mn(II) ions of the central core and the two higher oxidation waves, close in potential, are thus assigned to the oxidation of the two apical Mn(II) ions. The 1(4+) and 1(5+) oxidized species and the reduced Mn(4)(II) (1(2+)) species are quantitatively generated by bulk electrolyses demonstrating the high stability of the pentanuclear structure in four oxidation states (1(2+) to 1(5+)). The spectroscopic characteristics (X-band electron paramagnetic resonance, EPR, and UV-visible) of these species are also described as well as the magnetic properties of 1(3+) and 1(4+) in solid state. The powder X- and Q-band EPR signature of 1(3+) corresponds to an S = 5/2 spin state characterized by a small zero-field splitting parameter (|D| = 0.071 cm(-1)) attributed to the two apical Mn(II) ions. At 40 K, the magnetic behavior is consistent for 1(3+) with two apical S = 5/2 {Mn(II)(bpp)(3)}(-) and one S

  12. Salt-bridging effects on short amphiphilic helical structure and introducing sequence-based short beta-turn motifs.

    Science.gov (United States)

    Guarracino, Danielle A; Gentile, Kayla; Grossman, Alec; Li, Evan; Refai, Nader; Mohnot, Joy; King, Daniel

    2018-02-01

    Determining the minimal sequence necessary to induce protein folding is beneficial in understanding the role of protein-protein interactions in biological systems, as their three-dimensional structures often dictate their activity. Proteins are generally comprised of discrete secondary structures, from α-helices to β-turns and larger β-sheets, each of which is influenced by its primary structure. Manipulating the sequence of short, moderately helical peptides can help elucidate the influences on folding. We created two new scaffolds based on a modestly helical eight-residue peptide, PT3, we previously published. Using circular dichroism (CD) spectroscopy and changing the possible salt-bridging residues to new combinations of Lys, Arg, Glu, and Asp, we found that our most helical improvements came from the Arg-Glu combination, whereas the Lys-Asp was not significantly different from the Lys-Glu of the parent scaffold, PT3. The marked 3 10 -helical contributions in PT3 were lessened in the Arg-Glu-containing peptide with the beginning of cooperative unfolding seen through a thermal denaturation. However, a unique and unexpected signature was seen for the denaturation of the Lys-Asp peptide which could help elucidate the stages of folding between the 3 10 and α-helix. In addition, we developed a short six-residue peptide with β-turn/sheet CD signature, again to help study minimal sequences needed for folding. Overall, the results indicate that improvements made to short peptide scaffolds by fine-tuning the salt-bridging residues can enhance scaffold structure. Likewise, with the results from the new, short β-turn motif, these can help impact future peptidomimetic designs in creating biologically useful, short, structured β-sheet-forming peptides.

  13. Localization of functional receptor epitopes on the structure of ciliary neurotrophic factor indicates a conserved, function-related epitope topography among helical cytokines.

    Science.gov (United States)

    Panayotatos, N; Radziejewska, E; Acheson, A; Somogyi, R; Thadani, A; Hendrickson, W A; McDonald, N Q

    1995-06-09

    By rational mutagenesis, receptor-specific functional analysis, and visualization of complex formation in solution, we identified individual amino acid side chains involved specifically in the interaction of ciliary neurotrophic factor (CNTF) with CNTFR alpha and not with the beta-components, gp130 and LIFR. In the crystal structure, the side chains of these residues, which are located in helix A, the AB loop, helix B, and helix D, are surface accessible and are clustered in space, thus constituting an epitope for CNTFR alpha. By the same analysis, a partial epitope for gp130 was also identified on the surface of helix A that faces away from the alpha-epitope. Superposition of the CNTF and growth hormone structures showed that the location of these epitopes on CNTF is analogous to the location of the first and second receptor epitopes on the surface of growth hormone. Further comparison with proposed binding sites for alpha- and beta-receptors on interleukin-6 and leukemia inhibitory factor indicated that this epitope topology is conserved among helical cytokines. In each case, epitope I is utilized by the specificity-conferring component, whereas epitopes II and III are used by accessory components. Thus, in addition to a common fold, helical cytokines share a conserved order of receptor epitopes that is function related.

  14. Zn(II) coordination polymers with flexible V-shaped dicarboxylate ligand: Syntheses, helical structures and properties

    Energy Technology Data Exchange (ETDEWEB)

    Li, Lin [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Liu, Chong-Bo, E-mail: cbliu@nchu.edu.cn [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Yang, Gao-Shan [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Xiong, Zhi-Qiang [Center for Analysis and Testing, Nanchang Hangkong University, Nanchang 330063 (China); Liu, Hong [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Wen, Hui-Liang [State Key Laboratory of Food Science and Technology, Nanchang University, Nanchang 330047 (China)

    2015-11-15

    Hydrothermal reactions of 2,2′-[hexafluoroisopropylidenebis(p-phenyleneoxy)]diacetic acid (H{sub 2}L) and zinc ions in the presence of N-donor ancillary ligands afford four novel coordination polymers, namely, [Zn{sub 2}(μ{sub 2}-OH)(μ{sub 4}-O){sub 0.5}(L)]·0.5H{sub 2}O (1), [Zn(L)(2,2′-bipy)(H{sub 2}O)] (2), [Zn{sub 3}(L){sub 3}(phen){sub 2}]·H{sub 2}O (3) and [Zn{sub 2}(L){sub 2}(4,4′-bipy)] (4) (2,2′-bipy=2,2′-bipyridine; 4,4′-bipy=4,4′-bipyridine; phen=1,10-phenanthroline). Their structures have been determined by single-crystal X-ray diffraction analyses, elemental analyses, IR spectra, powder X-ray diffraction (PXRD), and thermogravimetric (TG) analyses. Complex 1 shows a 3-D clover framework consisting of [Zn{sub 4}(µ{sub 4}-O)(µ{sub 2}-OH){sub 2}]{sup 4+} clusters, and exhibits a novel (3,8)-connected topological net with the Schläfli symbol of {3·4·5}{sub 2}{3"4·4"4·5"2·6"6·7"1"0·8"2}, and contains double-stranded and two kinds of meso-helices. 2 displays a helical chain structure, which is further extended via hydrogen bonds into a 3-D supramolecular structure with meso-helix chains. 3 displays a 2-D {4"4·6"2} parallelogram structure, which is further extended via hydrogen bonds into a 3-D supramolecular structure with single-stranded helical chains. 4 shows a 2-D {4"4·6"2} square structure with left- and right-handed helical chains. Moreover, the luminescent properties of 1–4 have been investigated. - Graphical abstract: Four new Zn(II) coordination polymers with helical structures based on flexible V-shaped dicarboxylate ligand have been synthesized and structurally characterized. Photoluminescent properties have been investigated. - Highlights: • Four novel Zn(II) coordination polymers with V-shaped ligand were characterized. • Complexes 1–4 show diverse intriguing helical characters. • Fluorescence properties of complexes 1–4 were investigated.

  15. Role of α-Helical Structure in Organic Solvent-Activated Homodimer of Elastase Strain K

    Directory of Open Access Journals (Sweden)

    Chee Fah Wong

    2011-09-01

    Full Text Available Recombinant elastase strain K overexpressed from E. coli KRX/pCon2(3 was purified to homogeneity by a combination of hydrophobic interaction chromatography and ion exchange chromatography, with a final yield of 48% and a 25-fold increase in specific activity. The purified protein had exhibited a first ever reported homodimer size of 65 kDa by SDS-PAGE and MALDI-TOF, a size which is totally distinct from that of typically reported 33 kDa monomer from P. aeruginosa. The organic solvent stability experiment had demonstrated a stability pattern which completely opposed the rules laid out in previous reports in which activity stability and enhancement were observed in hydrophilic organic solvents such as DMSO, methanol, ethanol and 1-propanol. The high stability and enhancement of the enzyme in hydrophilic solvents were explained from the view of alteration in secondary structures. Elastinolytic activation and stability were observed in 25 and 50% of methanol, respectively, despite slight reduction in α-helical structure caused upon the addition of the solvent. Further characterization experiments had postulated great stability and enhancement of elastase strain K in broad range of temperatures, pHs, metal ions, surfactants, denaturing agents and substrate specificity, indicating its potential application in detergent formulation.

  16. Double-helical - ladder structural transition in the B-DNA is induced by a loss of dispersion energy

    Czech Academy of Sciences Publication Activity Database

    Černý, Jiří; Kabeláč, Martin; Hobza, Pavel

    2008-01-01

    Roč. 130, č. 47 (2008), s. 16055-16059 ISSN 0002-7863 R&D Projects: GA MŠk LC512; GA AV ČR IAA400550808 Institutional research plan: CEZ:AV0Z40550506 Keywords : B-DNA * double-helical structure * ladder-like structure Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 8.091, year: 2008

  17. Biochemical and Structural Properties of Mouse Kynurenine Aminotransferase III

    Energy Technology Data Exchange (ETDEWEB)

    Han, Q.; Robinson, H; Cai, T; Tagle, D; Li, J

    2009-01-01

    Kynurenine aminotransferase III (KAT III) has been considered to be involved in the production of mammalian brain kynurenic acid (KYNA), which plays an important role in protecting neurons from overstimulation by excitatory neurotransmitters. The enzyme was identified based on its high sequence identity with mammalian KAT I, but its activity toward kynurenine and its structural characteristics have not been established. In this study, the biochemical and structural properties of mouse KAT III (mKAT III) were determined. Specifically, mKAT III cDNA was amplified from a mouse brain cDNA library, and its recombinant protein was expressed in an insect cell protein expression system. We established that mKAT III is able to efficiently catalyze the transamination of kynurenine to KYNA and has optimum activity at relatively basic conditions of around pH 9.0 and at relatively high temperatures of 50 to 60C. In addition, mKAT III is active toward a number of other amino acids. Its activity toward kynurenine is significantly decreased in the presence of methionine, histidine, glutamine, leucine, cysteine, and 3-hydroxykynurenine. Through macromolecular crystallography, we determined the mKAT III crystal structure and its structures in complex with kynurenine and glutamine. Structural analysis revealed the overall architecture of mKAT III and its cofactor binding site and active center residues. This is the first report concerning the biochemical characteristics and crystal structures of KAT III enzymes and provides a basis toward understanding the overall physiological role of mammalian KAT III in vivo and insight into regulating the levels of endogenous KYNA through modulation of the enzyme in the mouse brain.

  18. High-resolution crystal structures of protein helices reconciled with three-centered hydrogen bonds and multipole electrostatics.

    Science.gov (United States)

    Kuster, Daniel J; Liu, Chengyu; Fang, Zheng; Ponder, Jay W; Marshall, Garland R

    2015-01-01

    Theoretical and experimental evidence for non-linear hydrogen bonds in protein helices is ubiquitous. In particular, amide three-centered hydrogen bonds are common features of helices in high-resolution crystal structures of proteins. These high-resolution structures (1.0 to 1.5 Å nominal crystallographic resolution) position backbone atoms without significant bias from modeling constraints and identify Φ = -62°, ψ = -43 as the consensus backbone torsional angles of protein helices. These torsional angles preserve the atomic positions of α-β carbons of the classic Pauling α-helix while allowing the amide carbonyls to form bifurcated hydrogen bonds as first suggested by Némethy et al. in 1967. Molecular dynamics simulations of a capped 12-residue oligoalanine in water with AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Applications), a second-generation force field that includes multipole electrostatics and polarizability, reproduces the experimentally observed high-resolution helical conformation and correctly reorients the amide-bond carbonyls into bifurcated hydrogen bonds. This simple modification of backbone torsional angles reconciles experimental and theoretical views to provide a unified view of amide three-centered hydrogen bonds as crucial components of protein helices. The reason why they have been overlooked by structural biologists depends on the small crankshaft-like changes in orientation of the amide bond that allows maintenance of the overall helical parameters (helix pitch (p) and residues per turn (n)). The Pauling 3.6(13) α-helix fits the high-resolution experimental data with the minor exception of the amide-carbonyl electron density, but the previously associated backbone torsional angles (Φ, Ψ) needed slight modification to be reconciled with three-atom centered H-bonds and multipole electrostatics. Thus, a new standard helix, the 3.6(13/10)-, Némethy- or N-helix, is proposed. Due to the use of constraints from

  19. Structural characterization of CFA/III and Longus type IVb pili from enterotoxigenic Escherichia coli.

    Science.gov (United States)

    Kolappan, Subramaniapillai; Roos, Justin; Yuen, Alex S W; Pierce, Owen M; Craig, Lisa

    2012-05-01

    The type IV pili are helical filaments found on many Gram-negative pathogenic bacteria, with multiple diverse roles in pathogenesis, including microcolony formation, adhesion, and twitching motility. Many pathogenic enterotoxigenic Escherichia coli (ETEC) isolates express one of two type IV pili belonging to the type IVb subclass: CFA/III or Longus. Here we show a direct correlation between CFA/III expression and ETEC aggregation, suggesting that these pili, like the Vibrio cholerae toxin-coregulated pili (TCP), mediate microcolony formation. We report a 1.26-Å resolution crystal structure of CofA, the major pilin subunit from CFA/III. CofA is very similar in structure to V. cholerae TcpA but possesses a 10-amino-acid insertion that replaces part of the α2-helix with an irregular loop containing a 3(10)-helix. Homology modeling suggests a very similar structure for the Longus LngA pilin. A model for the CFA/III pilus filament was generated using the TCP electron microscopy reconstruction as a template. The unique 3(10)-helix insert fits perfectly within the gap between CofA globular domains. This insert, together with differences in surface-exposed residues, produces a filament that is smoother and more negatively charged than TCP. To explore the specificity of the type IV pilus assembly apparatus, CofA was expressed heterologously in V. cholerae by replacing the tcpA gene with that of cofA within the tcp operon. Although CofA was synthesized and processed by V. cholerae, no CFA/III filaments were detected, suggesting that the components of the type IVb pilus assembly system are highly specific to their pilin substrates.

  20. ALS-causing profilin-1-mutant forms a non-native helical structure in membrane environments.

    Science.gov (United States)

    Lim, Liangzhong; Kang, Jian; Song, Jianxing

    2017-11-01

    Despite having physiological functions completely different from superoxide dismutase 1 (SOD1), profilin 1 (PFN1) also carries mutations causing amyotrophic lateral sclerosis (ALS) with a striking similarity to that triggered by SOD1 mutants. Very recently, the C71G-PFN1 has been demonstrated to cause ALS by a gain of toxicity and the acceleration of motor neuron degeneration preceded the accumulation of its aggregates. Here by atomic-resolution NMR determination of conformations and dynamics of WT-PFN1 and C71G-PFN1 in aqueous buffers and in membrane mimetics DMPC/DHPC bicelle and DPC micelle, we deciphered that: 1) the thermodynamic destabilization by C71G transforms PFN1 into coexistence with the unfolded state, which is lacking of any stable tertiary/secondary structures as well as restricted ps-ns backbone motions, thus fundamentally indistinguishable from ALS-causing SOD1 mutants. 2) Most strikingly, while WT-PFN1 only weakly interacts with DMPC/DHPC bicelle without altering the native structure, C71G-PFN1 acquires abnormal capacity in strongly interacting with DMPC/DHPC bicelle and DPC micelle, energetically driven by transforming the highly disordered unfolded state into a non-native helical structure, similar to what has been previously observed on ALS-causing SOD1 mutants. Our results imply that one potential mechanism for C71G-PFN1 to initiate ALS might be the abnormal interaction with membranes as recently established for SOD1 mutants. Copyright © 2017 Elsevier B.V. All rights reserved.

  1. Crystal structure of DNA polymerase III β sliding clamp from Mycobacterium tuberculosis.

    Science.gov (United States)

    Gui, Wen-Jun; Lin, Shi-Qiang; Chen, Yuan-Yuan; Zhang, Xian-En; Bi, Li-Jun; Jiang, Tao

    2011-02-11

    The sliding clamp is a key component of DNA polymerase III (Pol III) required for genome replication. It is known to function with diverse DNA repair proteins and cell cycle-control proteins, making it a potential drug target. To extend our understanding of the structure/function relationship of the sliding clamp, we solved the crystal structure of the sliding clamp from Mycobacterium tuberculosis (M. tuberculosis), a human pathogen that causes most cases of tuberculosis (TB). The sliding clamp from M. tuberculosis forms a ring-shaped head-to-tail dimer with three domains per subunit. Each domain contains two α helices in the inner ring that lie against two β sheets in the outer ring. Previous studies have indicated that many Escherichia coli clamp-binding proteins have a conserved LF sequence, which is critical for binding to the hydrophobic region of the sliding clamp. Here, we analyzed the binding affinities of the M. tuberculosis sliding clamp and peptides derived from the α and δ subunits of Pol III, which indicated that the LF motif also plays an important role in the binding of the α and δ subunits to the sliding clamp of M. tuberculosis. Copyright © 2011 Elsevier Inc. All rights reserved.

  2. Probing alpha-helical and beta-sheet structures of peptides at solid/liquid interfaces with SFG.

    Science.gov (United States)

    Chen, Xiaoyun; Wang, Jie; Sniadecki, Jason J; Even, Mark A; Chen, Zhan

    2005-03-29

    We demonstrated that sum frequency generation (SFG) vibrational spectroscopy can distinguish different secondary structures of proteins or peptides adsorbed at solid/liquid interfaces. The SFG spectrum for tachyplesin I at the polystyrene (PS)/solution interface has a fingerprint peak corresponding to the B1/B3 mode of the antiparallel beta-sheet. This peak disappeared upon the addition of dithiothreitol, which can disrupt the beta-sheet structure. The SFG spectrum indicative of the MSI594 alpha-helical structure was observed at the PS/MSI594 solution interface. This research validates SFG as a powerful technique for revealing detailed secondary structures of interfacial proteins and peptides.

  3. Fifty years of coiled-coils and alpha-helical bundles: a close relationship between sequence and structure.

    Science.gov (United States)

    Parry, David A D; Fraser, R D Bruce; Squire, John M

    2008-09-01

    alpha-Helical coiled coils are remarkable for the diversity of related conformations that they adopt in both fibrous and globular proteins, and for the range of functions that they exhibit. The coiled coils are based on a heptad (7-residue), hendecad (11-residue) or a related quasi-repeat of apolar residues in the sequences of the alpha-helical regions involved. Most of these, however, display one or more sequence discontinuities known as stutters or stammers. The resulting coiled coils vary in length, in the number of chains participating, in the relative polarity of the contributing alpha-helical regions (parallel or antiparallel), and in the pitch length and handedness of the supercoil (left- or right-handed). Functionally, the concept that a coiled coil can act only as a static rod is no longer valid, and the range of roles that these structures have now been shown to exhibit has expanded rapidly in recent years. An important development has been the recognition that the delightful simplicity that exists between sequence and structure, and between structure and function, allows coiled coils with specialized features to be designed de novo.

  4. Feasibility and efficacy of helical intensity-modulated radiotherapy for stage III non-small cell lung cancer in comparison with conventionally fractionated 3D-CRT.

    Science.gov (United States)

    He, Jian; Huang, Yan; Chen, Yixing; Shi, Shiming; Ye, Luxi; Hu, Yong; Zhang, Jianying; Zeng, Zhaochong

    2016-05-01

    The standard treatment for stage III non-small-cell lung cancer (NSCLC) is still 60 Gy in conventional fractions combined with concurrent chemotherapy; however, the resulting local controls are disappointing. The aim of this study was to compare and assess the feasibility and efficacy of hypofractionated chemoradiotherapy using helical tomotherapy (HT) with conventional fractionation as opposed to using three-dimensional conformal radiotherapy (3D-CRT) for stage III NSCLC. Sixty-nine patients with stage III (AJCC 7th edition) NSCLC who underwent definitive radiation treatment at our institution between July 2011 and November 2013 were reviewed and analyzed retrospectively. A dose of 60 Gy in 20 fractions was delivered in the HT group (n=34), whereas 60 Gy in 30 fractions in the 3D-CRT group (n=35). Primary endpoints were toxicity, overall response rate, overall survival (OS) and progression-free survival (PFS). The median follow-up period was 26.4 months. V20 (P=0.005), V30 (P=0.001), V40 (P=0.004), mean lung dose (P=0.000) and max dose of spinal cord (P=0.005) were significantly lower in the HT group than in the 3D-CRT group. There was no significant difference in the incidences of acute radiation pneumonitis (RP) ≥ grade 2 between the two groups, whereas the incidences of acute radiation esophagitis ≥ grade 2 were significantly lower in the HT group than in the 3D-CRT group (P=0.027). Two-year overall response rate was significantly higher in the HT group than in the 3D-CRT group (P=0.015). One- and 2-year OS rates were significantly higher in the HT group (95.0% and 68.7%, respectively) than in the 3D-CRT group (85.5% and 47.6%, respectively; P=0.0236). One- and 2-year PFS rates were significantly higher in the HT group (57.8% and 26.3%, respectively) than in the 3D-CRT group (32.7% and 11.4%, respectively; P=0.0351). Univariate analysis indicated that performance status (PS), T stage and radiotherapy technique were significant prognostic factors for both OS

  5. Self-Assembling Peptide Surfactants A6K and A6D Adopt a-Helical Structures Useful for Membrane Protein Stabilization

    Directory of Open Access Journals (Sweden)

    Furen Zhuang

    2011-10-01

    Full Text Available Elucidation of membrane protein structures have been greatly hampered by difficulties in producing adequately large quantities of the functional protein and stabilizing them. A6D and A6K are promising solutions to the problem and have recently been used for the rapid production of membrane-bound G protein-coupled receptors (GPCRs. We propose that despite their short lengths, these peptides can adopt α-helical structures through interactions with micelles formed by the peptides themselves. These α-helices are then able to stabilize α-helical motifs which many membrane proteins contain. We also show that A6D and A6K can form β-sheets and appear as weak hydrogels at sufficiently high concentrations. Furthermore, A6D and A6K together in sodium dodecyl sulfate (SDS can form expected β-sheet structures via a surprising α-helical intermediate.

  6. Temperature-dependent structural changes in intrinsically disordered proteins: formation of alpha-helices or loss of polyproline II?

    DEFF Research Database (Denmark)

    Kjærgaard, Magnus; Nørholm, Ann-Beth; Hendus-Altenburger, Ruth

    2010-01-01

    temperature, which most likely reflects formation of transient alpha-helices or loss of polyproline II (PPII) content. Using three IDPs, ACTR, NHE1, and Spd1, we show that the temperature-induced structural change is common among IDPs and is accompanied by a contraction of the conformational ensemble...... with increasing temperature, and accordingly these were not responsible for the change in the CD spectra. In contrast, the nonhelical regions exhibited a general temperature-dependent structural change that was independent of long-range interactions. The temperature-dependent CD spectroscopic signature of IDPs...

  7. Escherichia coli DnaA forms helical structures along the longitudinal cell axis distinct from MreB filaments.

    Science.gov (United States)

    Boeneman, Kelly; Fossum, Solveig; Yang, Yanhua; Fingland, Nicholas; Skarstad, Kirsten; Crooke, Elliott

    2009-05-01

    DnaA initiates chromosomal replication in Escherichia coli at a well-regulated time in the cell cycle. To determine how the spatial distribution of DnaA is related to the location of chromosomal replication and other cell cycle events, the localization of DnaA in living cells was visualized by confocal fluorescence microscopy. The gfp gene was randomly inserted into a dnaA-bearing plasmid via in vitro transposition to create a library that included internally GFP-tagged DnaA proteins. The library was screened for the ability to rescue dnaA(ts) mutants, and a candidate gfp-dnaA was used to replace the dnaA gene of wild-type cells. The resulting cells produce close to physiological levels of GFP-DnaA from the endogenous promoter as their only source of DnaA and somewhat under-initiate replication with moderate asynchrony. Visualization of GFP-tagged DnaA in living cells revealed that DnaA adopts a helical pattern that spirals along the long axis of the cell, a pattern also seen in wild-type cells by immunofluorescence with affinity purified anti-DnaA antibody. Although the DnaA helices closely resemble the helices of the actin analogue MreB, co-visualization of GFP-tagged DnaA and RFP-tagged MreB demonstrates that DnaA and MreB adopt discrete helical structures along the length of the longitudinal cell axis.

  8. Nucleosome Positioning and NDR Structure at RNA Polymerase III Promoters

    DEFF Research Database (Denmark)

    Helbo, Alexandra Søgaard; Lay, Fides D; Jones, Peter A

    2017-01-01

    Chromatin is structurally involved in the transcriptional regulation of all genes. While the nucleosome positioning at RNA polymerase II (pol II) promoters has been extensively studied, less is known about the chromatin structure at pol III promoters in human cells. We use a high...

  9. Damping of the domain walls motion in Co-based amorphous ribbons with helical magnetic anisotropy: Part III

    International Nuclear Information System (INIS)

    Zhmetko, D.N.; Zhmetko, S.D.

    2009-01-01

    The damping of the motion of domain walls of a sandwich domain structure by the eddy currents magnetic fields, the stray fields and the hysteresis friction fields is investigated. The blocking of the motion of domain walls by the eddy currents magnetic fields is discovered.

  10. Structural details (kinks and non-alpha conformations) in transmembrane helices are intrahelically determined and can be predicted by sequence pattern descriptors.

    Science.gov (United States)

    Rigoutsos, Isidore; Riek, Peter; Graham, Robert M; Novotny, Jiri

    2003-08-01

    One of the promising methods of protein structure prediction involves the use of amino acid sequence-derived patterns. Here we report on the creation of non-degenerate motif descriptors derived through data mining of training sets of residues taken from the transmembrane-spanning segments of polytopic proteins. These residues correspond to short regions in which there is a deviation from the regular alpha-helical character (i.e. pi-helices, 3(10)-helices and kinks). A 'search engine' derived from these motif descriptors correctly identifies, and discriminates amongst instances of the above 'non-canonical' helical motifs contained in the SwissProt/TrEMBL database of protein primary structures. Our results suggest that deviations from alpha-helicity are encoded locally in sequence patterns only about 7-9 residues long and can be determined in silico directly from the amino acid sequence. Delineation of such variations in helical habit is critical to understanding the complex structure-function relationships of polytopic proteins and for drug discovery. The success of our current methodology foretells development of similar prediction tools capable of identifying other structural motifs from sequence alone. The method described here has been implemented and is available on the World Wide Web at http://cbcsrv.watson.ibm.com/Ttkw.html.

  11. Ultrathin magnetic structures III fundamentals of nanomagnetism

    CERN Document Server

    Bland, JAC

    2004-01-01

    The ability to understand and control the unique properties of interfaces has created an entirely new field of magnetism which already has a profound impact in technology and is providing the basis for a revolution in electronics. The last decade has seen dramatic progress in the development of magnetic devices for information technology but also in the basic understanding of the physics of magnetic nanostructures. This volume describes thin film magnetic properties and methods for characterising thin film structure topics that underpin the present 'spintronics' revolution in which devices are based on combined magnetic materials and semiconductors. Volume IV deals with the fundamentals of spintronics: magnetoelectronic materials, spin injection and detection, micromagnetics and the development of magnetic random access memory based on GMR and tunnel junction devices. Together these books provide readers with a comprehensive account of an exciting and rapidly developing field. The treatment is designed to be ...

  12. Structural details (kinks and non-α conformations) in transmembrane helices are intrahelically determined and can be predicted by sequence pattern descriptors

    Science.gov (United States)

    Rigoutsos, Isidore; Riek, Peter; Graham, Robert M.; Novotny, Jiri

    2003-01-01

    One of the promising methods of protein structure prediction involves the use of amino acid sequence-derived patterns. Here we report on the creation of non-degenerate motif descriptors derived through data mining of training sets of residues taken from the transmembrane-spanning segments of polytopic proteins. These residues correspond to short regions in which there is a deviation from the regular α-helical character (i.e. π-helices, 310-helices and kinks). A ‘search engine’ derived from these motif descriptors correctly identifies, and discriminates amongst instances of the above ‘non-canonical’ helical motifs contained in the SwissProt/TrEMBL database of protein primary structures. Our results suggest that deviations from α-helicity are encoded locally in sequence patterns only about 7–9 residues long and can be determined in silico directly from the amino acid sequence. Delineation of such variations in helical habit is critical to understanding the complex structure–function relationships of polytopic proteins and for drug discovery. The success of our current methodology foretells development of similar prediction tools capable of identifying other structural motifs from sequence alone. The method described here has been implemented and is available on the World Wide Web at http://cbcsrv.watson.ibm.com/Ttkw.html. PMID:12888523

  13. Helical structure of longitudinal vortices embedded in turbulent wall-bounded flow

    DEFF Research Database (Denmark)

    Velte, Clara Marika; Hansen, Martin Otto Laver; Okulov, Valery

    2009-01-01

    Embedded vortices in turbulent wall-bounded flow over a flat plate, generated by a passive rectangular vane-type vortex generator with variable angle \\beta to the incoming flow in a low-Reynolds number flow (Re = 2600 based on the inlet grid mesh size L = 0:039 m and free stream velocity U....... This is important for flow control, since one thereby can determine the axial velocity induced by the helical vortex as well as the swirl redistributing the axial velocity component for a given device angle \\beta. This also simplifies theoretical studies, e.g. to understand and predict the stability of the vortex...

  14. Type III radio bursts in a flaming structure

    International Nuclear Information System (INIS)

    Karlicky, M.; Tlamicha, A.

    1977-01-01

    An interpretation is presented of the burst of 3.7.1974. The slowly drifting, fine structure in this type III burst is evidence of the existence of very fast, spatially extensive processes in the corona. The concept is presented of a rapidly varying, magnetohydrodynamically unstable, flaming structure of the magnetic field and, using this model, the intensities were computed of the magnetic field at certain altitudes and at two moments differing by 1.4 s. (author)

  15. Exploring biological effects of MoS{sub 2} nanosheets on native structures of α-helical peptides

    Energy Technology Data Exchange (ETDEWEB)

    Gu, Zonglin; Li, Weifeng, E-mail: wfli@suda.edu.cn, E-mail: ruhong@us.ibm.com [School for Radiological and Interdisciplinary Sciences (RAD-X) and Collaborative Innovation Center of Radiation Medicine of Jiangsu Higher Education Institutions, Soochow University, Suzhou 215123 (China); Hong, Linbi [Computational Biological Center, IBM Thomas J. Watson Research Center, Yorktown Heights, New York 10598 (United States); Zhou, Ruhong, E-mail: wfli@suda.edu.cn, E-mail: ruhong@us.ibm.com [School for Radiological and Interdisciplinary Sciences (RAD-X) and Collaborative Innovation Center of Radiation Medicine of Jiangsu Higher Education Institutions, Soochow University, Suzhou 215123 (China); Computational Biological Center, IBM Thomas J. Watson Research Center, Yorktown Heights, New York 10598 (United States); Department of Chemistry, Columbia University, New York, New York 10027 (United States)

    2016-05-07

    Recent reports of mono- and few-layer molybdenum disulfide (MoS{sub 2}), a representative transition metal dichacogenide (TMD), as antibacterial and anticancer agents have shed light on their potential in biomedical applications. To better facilitate these promising applications, one needs to understand the biological effects of these TMDs as well, such as their potential adverse effects on protein structure and function. Here, we sought to understand the interaction of MoS{sub 2} nanosheets with peptides using molecular dynamics simulations and a simple model polyalanine with various lengths (PA{sub n}, n = 10, 20, 30, and 40; mainly α − helices). Our results demonstrated that MoS{sub 2} monolayer has an exceptional capability to bind all peptides in a fast and strong manner. The strong attraction from the MoS{sub 2} nanosheet is more than enough to compensate the energy needed to unfold the peptide, regardless of the length, which induces drastic disruptions to the intra-peptide hydrogen bonds and subsequent secondary structures of α − helices. This universal phenomenon may point to the potential nanotoxicity of MoS{sub 2} when used in biological systems. Moreover, these results aligned well with previous findings on the potential cytotoxicity of TMD nanomaterials.

  16. Exploring biological effects of MoS2 nanosheets on native structures of α-helical peptides

    International Nuclear Information System (INIS)

    Gu, Zonglin; Li, Weifeng; Hong, Linbi; Zhou, Ruhong

    2016-01-01

    Recent reports of mono- and few-layer molybdenum disulfide (MoS 2 ), a representative transition metal dichacogenide (TMD), as antibacterial and anticancer agents have shed light on their potential in biomedical applications. To better facilitate these promising applications, one needs to understand the biological effects of these TMDs as well, such as their potential adverse effects on protein structure and function. Here, we sought to understand the interaction of MoS 2 nanosheets with peptides using molecular dynamics simulations and a simple model polyalanine with various lengths (PA n , n = 10, 20, 30, and 40; mainly α − helices). Our results demonstrated that MoS 2 monolayer has an exceptional capability to bind all peptides in a fast and strong manner. The strong attraction from the MoS 2 nanosheet is more than enough to compensate the energy needed to unfold the peptide, regardless of the length, which induces drastic disruptions to the intra-peptide hydrogen bonds and subsequent secondary structures of α − helices. This universal phenomenon may point to the potential nanotoxicity of MoS 2 when used in biological systems. Moreover, these results aligned well with previous findings on the potential cytotoxicity of TMD nanomaterials.

  17. Structural Characterization of Am(III)- and Pu(III)-DOTA Complexes.

    Science.gov (United States)

    Audras, Matthieu; Berthon, Laurence; Berthon, Claude; Guillaumont, Dominique; Dumas, Thomas; Illy, Marie-Claire; Martin, Nicolas; Zilbermann, Israel; Moiseev, Yulia; Ben-Eliyahu, Yeshayahu; Bettelheim, Armand; Cammelli, Sebastiano; Hennig, Christoph; Moisy, Philippe

    2017-10-16

    The complexation of 1,4,7,10-tetrazacyclodecane-1,4,7,10-tetraacetic acid (DOTA) ligand with two trivalent actinides (Am 3+ and Pu 3+ ) was investigated by UV-visible spectrophotometry, NMR spectroscopy, and extended X-ray absorption fine structure in conjunction with computational methods. The complexation process of these two cations is similar to what has been previously observed with lanthanides(III) of similar ionic radius. The complexation takes place in different steps and ends with the formation of a (1:1) complex [(An(III)DOTA)(H 2 O)] - , where the cation is bonded to the nitrogen atoms of the ring, the four carboxylate arms, and a water molecule to complete the coordination sphere. The formation of An(III)-DOTA complexes is faster than the Ln(III)-DOTA systems of equivalent ionic radius. Furthermore, it is found that An-N distances are slightly shorter than Ln-N distances. Theoretical calculations showed that the slightly higher affinity of DOTA toward Am over Nd is correlated with slightly enhanced ligand-to-metal charge donation arising from oxygen and nitrogen atoms.

  18. Nano-structure and optical properties (plasmonic) of graded helical square tower-like (terraced) Mn sculptured thin films

    Energy Technology Data Exchange (ETDEWEB)

    Savaloni, Hadi, E-mail: savaloni@khayam.ut.ac.ir [Department of Physics, University of Tehran, North-Kargar Street, Tehran (Iran, Islamic Republic of); Fakharpour, Mahsa [Department of Physics, Islamic Azad University, Science and Research Branch, Tehran (Iran, Islamic Republic of); Siabi-Garjan, Araz [Department of Advanced Technologies, University of Mohaghegh Ardabili, Namin, Ardabil (Iran, Islamic Republic of); Department of Materials Engineering and Nanotechnology, Sabalan University of Advanced Technologies (SUAT), Namin (Iran, Islamic Republic of); Placido, Frank [SUPA and Institute of Thin Films, Sensors and Imaging, University of The West of Scotland, High Street, Paisley (United Kingdom); Babaei, Ferydon [Department of Physics, University of Qom, Qom (Iran, Islamic Republic of)

    2017-01-30

    Highlights: • Graded helical square tower-like terraced sculptured Mn thin films are produced with different number of arms. • XRD, AFM, FESEM and optical analyses as well as theoretical calculations are carried out. • Intensity of Plasmon peaks depend on the polarization, the incident angle, and the distance from the shadowing block. • The presence of defects in these sculptured structures can be predicted by theoretical investigation. • Experimental and theoretical investigations show consistent results. - Abstract: Graded helical square tower-like terraced sculptured Mn thin films (GHSTTS) are produced in three stages with different number of arms using oblique angle deposition together with rotation of substrate holder about its surface normal, plus a shadowing block fixed at the centre of the substrate holder. The structural characterization of the produced samples was obtained using field emission scanning electron microscope (FESEM) and atomic force microscope (AFM). Results showed a structural gradient with distance from the edge of the shadowing block, which in turn is responsible for the decrease in the volume of void fraction and increase of grain size. Plasmon absorption peaks observed in the optical analysis of these nano-structures showed that their wavelength region and intensity depend on the polarization and the incident angle of light, as well as the distance from the edge of the shadowing block. According to our model and discrete dipole approximation (DDA) calculations, when the number of parallel nano-rods of different lengths and radii are increased the peak in the spectrum shifts to shorter wavelengths (blue shift). Also when the diameters of the nano-rods increases (a situation that occurs with increasing film thickness) the results is again a blue shift in the spectrum. The presence of defects in these sculptured structures caused by the shadowing effect is predicted by the theoretical DDA investigation of their optical spectra

  19. RosettaTMH: a method for membrane protein structure elucidation combining EPR distance restraints with assembly of transmembrane helices

    Directory of Open Access Journals (Sweden)

    Andrew Leaver-Fay

    2015-12-01

    Full Text Available Membrane proteins make up approximately one third of all proteins, and they play key roles in a plethora of physiological processes. However, membrane proteins make up less than 2% of experimentally determined structures, despite significant advances in structure determination methods, such as X-ray crystallography, nuclear magnetic resonance spectroscopy, and cryo-electron microscopy. One potential alternative means of structure elucidation is to combine computational methods with experimental EPR data. In 2011, Hirst and others introduced RosettaEPR and demonstrated that this approach could be successfully applied to fold soluble proteins. Furthermore, few computational methods for de novo folding of integral membrane proteins have been presented. In this work, we present RosettaTMH, a novel algorithm for structure prediction of helical membrane proteins. A benchmark set of 34 proteins, in which the proteins ranged in size from 91 to 565 residues, was used to compare RosettaTMH to Rosetta’s two existing membrane protein folding protocols: the published RosettaMembrane folding protocol (“MembraneAbinitio” and folding from an extended chain (“ExtendedChain”. When EPR distance restraints are used, RosettaTMH+EPR outperforms ExtendedChain+EPR for 11 proteins, including the largest six proteins tested. RosettaTMH+EPR is capable of achieving native-like folds for 30 of 34 proteins tested, including receptors and transporters. For example, the average RMSD100SSE relative to the crystal structure for rhodopsin was 6.1 ± 0.4 Å and 6.5 ± 0.6 Å for the 449-residue nitric oxide reductase subunit B, where the standard deviation reflects variance in RMSD100SSE values across ten different EPR distance restraint sets. The addition of RosettaTMH and RosettaTMH+EPR to the Rosetta family of de novo folding methods broadens the scope of helical membrane proteins that can be accurately modeled with this software suite.

  20. The α-Helical Structure of Prodomains Promotes Translocation of Intrinsically Disordered Neuropeptide Hormones into the Endoplasmic Reticulum*

    Science.gov (United States)

    Dirndorfer, Daniela; Seidel, Ralf P.; Nimrod, Guy; Miesbauer, Margit; Ben-Tal, Nir; Engelhard, Martin; Zimmermann, Richard; Winklhofer, Konstanze F.; Tatzelt, Jörg

    2013-01-01

    Different neuropeptide hormones, which are either too small to adopt a stable conformation or are predicted to be intrinsically disordered, are synthesized as larger precursors containing a prodomain in addition to an N-terminal signal peptide. We analyzed the biogenesis of three unstructured neuropeptide hormones and observed that translocation of these precursors into the lumen of the endoplasmic reticulum (ER) is critically dependent on the presence of the prodomain. The hormone domains could be deleted from the precursors without interfering with ER import and secretion, whereas constructs lacking the prodomain remained in the cytosol. Domain-swapping experiments revealed that the activity of the prodomains to promote productive ER import resides in their ability to adopt an α-helical structure. Removal of the prodomain from the precursor did not interfere with co-translational targeting of the nascent chain to the Sec61 translocon but with its subsequent productive translocation into the ER lumen. Our study reveals a novel function of prodomains to enable import of small or intrinsically disordered secretory proteins into the ER based on their ability to adopt an α-helical conformation. PMID:23532840

  1. 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

  2. Bioinspired coupled helical coils for soft tissue engineering of tubular structures - Improved mechanical behavior of tubular collagen type I templates.

    Science.gov (United States)

    Janke, H P; Bohlin, J; Lomme, R M L M; Mihaila, S M; Hilborn, J; Feitz, W F J; Oosterwijk, E

    2017-09-01

    The design of constructs for tubular tissue engineering is challenging. Most biomaterials need to be reinforced with supporting structures such as knittings, meshes or electrospun material to comply with the mechanical demands of native tissues. In this study, coupled helical coils (CHCs) were manufactured to mimic collagen fiber orientation as found in nature. Monofilaments of different commercially available biodegradable polymers were wound and subsequently fused, resulting in right-handed and left-handed polymer helices fused together in joints where the filaments cross. CHCs of different polymer composition were tested to determine the tensile strength, strain recovery, hysteresis, compressive strength and degradation of CHCs of different composition. Subsequently, seamless and stable hybrid constructs consisting of PDSII® USP 2-0 CHCs embedded in porous collagen type I were produced. Compared to collagen alone, this hybrid showed superior strain recovery (93.5±0.9% vs 71.1±12.6% in longitudinal direction; 87.1±6.6% vs 57.2±4.6% in circumferential direction) and hysteresis (18.9±2.7% vs 51.1±12.0% in longitudinal direction; 11.5±4.6% vs 46.3±6.3% in circumferential direction). Furthermore, this hybrid construct showed an improved Young's modulus in both longitudinal (0.5±0.1MPavs 0.2±0.1MPa; 2.5-fold) and circumferential (1.65±0.07MPavs (2.9±0.3)×10 -2 MPa; 57-fold) direction, respectively, compared to templates created from collagen alone. Moreover, hybrid template characteristics could be modified by changing the CHC composition and CHCs were produced showing a mechanical behavior similar to the native ureter. CHC-enforced templates, which are easily tunable to meet different demands may be promising for tubular tissue engineering. Most tubular constructs lack sufficient strength and tunability to comply with the mechanical demands of native tissues. Therefore, we embedded coupled helical coils (CHCs) produced from biodegradable polymers - to

  3. Lasing thresholds of helical photonic structures with different positions of a single light-amplifying helix turn

    Energy Technology Data Exchange (ETDEWEB)

    Blinov, L M; Palto, S P [A.V. Shubnikov Institute of Crystallography, Russian Academy of Sciences, Moscow, Russian Federaion (Russian Federation)

    2013-09-30

    Numerical simulation is used to assess the lasing threshold of helical structures of cholesteric liquid crystals (CLCs) in which only one turn amplifies light. This turn is located either in the centre of symmetric structures of various sizes or in an arbitrary place in asymmetric structures of preset size. In all cases, we find singularities in light amplification by a one-dimensional CLC structure for the most important band-edge modes (m1, m2 and m3) and plot the threshold gain coefficient k{sub th} against the position of the amplifying turn. For the symmetric structures, the lasing threshold of the m1 mode is shown to vary linearly with the inverse of the square of the cavity length. Moreover, modes with a lower density of photonic states (DOS) in the cavity may have a lower lasing threshold. This can be accounted for by the dependence of the density of photonic states on the position of the amplifying turn and, accordingly, by the nonuniform electromagnetic field intensity distribution along the cavity for different modes. In the asymmetric structures, the same field energy distribution is responsible for a correlation between k{sub th} and DOS curves. (lasers)

  4. Analysis of the structural and functional roles of coupling helices in the ATP-binding cassette transporter MsbA through enzyme assays and molecular dynamics simulations.

    Science.gov (United States)

    Furuta, Tadaomi; Yamaguchi, Tomohiro; Kato, Hiroaki; Sakurai, Minoru

    2014-07-08

    ATP-binding cassette (ABC) transporters are constructed from some common structural units: the highly conserved nucleotide-binding domains (NBDs), which work as a nucleotide-dependent engine for driving substrate transport, the diverse transmembrane domains (TMDs), which create the translocation pathway, and the coupling helices (CHs), which are located at the NBD-TMD interface. Although the CHs are believed to be essential for NBD-TMD communication, their roles remain unclear. In this study, we performed enzyme assays and molecular dynamics (MD) simulations of the ABC transporter MsbA and two MsbA mutants in which the amino acid residues of one of the CHs were mutated to alanines: (i) wild type (Wt), (ii) CH1 mutant (Mt1), and (iii) CH2 mutant (Mt2). The experiments show that the CH2 mutation decreases the ATPase activity (kcat) compared with that of the Wt (a decrease of 32%), and a nearly equal degree of decrease in the ATP binding affinity (Km) was observed for both Mt1 and Mt2. The MD simulations successfully accounted for several structural and dynamical origins for these experimental observations. In addition, on the basis of collective motion and morphing analyses, we propose that the reverse-rotational motions and noddinglike motions between the NBDs and TMDs are indispensable for the conformational transition between the inward- and outward-facing conformations. In particular, CH2 is significantly important for the occurrence of the noddinglike motion. These findings provide important insights into the structure-function relationship of ABC transporters.

  5. Structure-activity relationship study of Aib-containing amphipathic helical peptide-cyclic RGD conjugates as carriers for siRNA delivery.

    Science.gov (United States)

    Wada, Shun-Ichi; Takesada, Anna; Nagamura, Yurie; Sogabe, Eri; Ohki, Rieko; Hayashi, Junsuke; Urata, Hidehito

    2017-12-15

    The conjugation of Aib-containing amphipathic helical peptide with cyclo(-Arg-Gly-Asp-d-Phe-Cys-) (cRGDfC) at the C-terminus of the helix peptide (PI) has been reported to be useful for constructing a carrier for targeted siRNA delivery into cells. In order to explore structure-activity relationships for the development of potential carriers for siRNA delivery, we synthesized conjugates of Aib-containing amphipathic helical peptide with cRGDfC at the N-terminus (PII) and both the N- and C-termini (PIII) of the helical peptide. Furthermore, to examine the influence of PI helical chain length on siRNA delivery, truncated peptides containing 16 (PIV), 12 (PV), and 8 (PVI) amino acid residues at the N-terminus of the helical chain were synthesized. PII and PIII, as well as PI, could deliver anti-luciferase siRNA into cells to induce the knockdown of luciferase stably expressed in cells. In contrast, all of the truncated peptides were unlikely to transport siRNA into cells. Copyright © 2017 Elsevier Ltd. All rights reserved.

  6. Supramolecular Architectures and Mimics of Complex Natural Folds Derived from Rationally Designed alpha-Helical Protein Structures

    Science.gov (United States)

    Tavenor, Nathan Albert

    Protein-based supramolecular polymers (SMPs) are a class of biomaterials which draw inspiration from and expand upon the many examples of complex protein quaternary structures observed in nature: collagen, microtubules, viral capsids, etc. Designing synthetic supramolecular protein scaffolds both increases our understanding of natural superstructures and allows for the creation of novel materials. Similar to small-molecule SMPs, protein-based SMPs form due to self-assembly driven by intermolecular interactions between monomers, and monomer structure determines the properties of the overall material. Using protein-based monomers takes advantage of the self-assembly and highly specific molecular recognition properties encodable in polypeptide sequences to rationally design SMP architectures. The central hypothesis underlying our work is that alpha-helical coiled coils, a well-studied protein quaternary folding motif, are well-suited to SMP design through the addition of synthetic linkers at solvent-exposed sites. Through small changes in the structures of the cross-links and/or peptide sequence, we have been able to control both the nanoscale organization and the macroscopic properties of the SMPs. Changes to the linker and hydrophobic core of the peptide can be used to control polymer rigidity, stability, and dimensionality. The gaps in knowledge that this thesis sought to fill on this project were 1) the relationship between the molecular structure of the cross-linked polypeptides and the macroscopic properties of the SMPs and 2) a means of creating materials exhibiting multi-dimensional net or framework topologies. Separate from the above efforts on supramolecular architectures was work on improving backbone modification strategies for an alpha-helix in the context of a complex protein tertiary fold. Earlier work in our lab had successfully incorporated unnatural building blocks into every major secondary structure (beta-sheet, alpha-helix, loops and beta

  7. VIPR III VADR SPIDER Structural Design and Analysis

    Science.gov (United States)

    Li, Wesley; Chen, Tony

    2016-01-01

    In support of the National Aeronautics and Space Administration (NASA) Vehicle Integrated Propulsion Research (VIPR) Phase III team to evaluate the volcanic ash environment effects on the Pratt & Whitney F117-PW-100 turbofan engine, NASA Armstrong Flight Research Center has successfully performed structural design and analysis on the Volcanic Ash Distribution Rig (VADR) and the Structural Particulate Integration Device for Engine Research (SPIDER) for the ash ingestion test. Static and dynamic load analyses were performed to ensure no structural failure would occur during the test. Modal analysis was conducted, and the results were used to develop engine power setting avoidance zones. These engine power setting avoidance zones were defined to minimize the dwell time when the natural frequencies of the VADR/SPIDER system coincided with the excitation frequencies of the engine which was operating at various revolutions per minute. Vortex-induced vibration due to engine suction air flow during the ingestion test was also evaluated, but was not a concern.

  8. Structural Properties of the Cr(III)-Fe(III) (Oxy)Hydroxide Compositional Series: Insights for a Nanomaterial 'Solid Solution'

    International Nuclear Information System (INIS)

    Tang, Y.; Zhang, L.; Michel, F.M.; Harrington, R.; Parise, J.B.; Reeder, R.J.

    2010-01-01

    Chromium(III) (oxy)hydroxide and mixed Cr(III)-Fe(III) (oxy)hydroxides are environmentally important compounds for controlling chromium speciation and bioaccessibility in soils and aquatic systems and are also industrially important as precursors for materials and catalyst synthesis. However, direct characterization of the atomic arrangements of these materials is complicated because of their amorphous X-ray properties. This study involves synthesis of the complete Cr(III)-Fe(III) (oxy)hydroxide compositional series, and the use of complementary thermal, microscopic, spectroscopic, and scattering techniques for the evaluation of their structural properties. Thermal analysis results show that the Cr end member has a higher hydration state than the Fe end member, likely associated with the difference in water exchange rates in the first hydration spheres of Cr(III) and Fe(III). Three stages of weight loss are observed and are likely related to the loss of surface/structural water and hydroxyl groups. As compared to the Cr end member, the intermediate composition sample shows lower dehydration temperatures and a higher exothermic transition temperature. XANES analysis shows Cr(III) and Fe(III) to be the dominant oxidation states. XANES spectra also show progressive changes in the local structure around Cr and Fe atoms over the series. Pair distribution function (PDF) analysis of synchrotron X-ray total scattering data shows that the Fe end member is nanocrystalline ferrihydrite with an intermediate-range order and average coherent domain size of ∼27 (angstrom). The Cr end member, with a coherent domain size of ∼10 (angstrom), has only short-range order. The PDFs show progressive structural changes across the compositional series. High-resolution transmission electron microscopy (HRTEM) results also show the loss of structural order with increasing Cr content. These observations provide strong structural evidence of chemical substitution and progressive structural

  9. Helical Confinement Concepts

    Energy Technology Data Exchange (ETDEWEB)

    Beidler, C; Brakel, R; Burhenn, R; Dinklage, A; Erckmann, V; Feng, Y; Geiger, J; Hartmann, D; Hirsch, M; Jaenicke, R; Koenig, R; Laqua, H P; Maassberg, H; Wagner, F; Weller, A; Wobig, H [Max-Planck Institut fuer Plasmaphysik, EURATOM Association, Greifswald (Germany)

    2012-09-15

    Stellarators, conceived 1951 by Lyman Spitzer in Princeton, are toroidal devices that confine a plasma in a magnetic field which originates from currents in coils outside the plasma. A plasma current driven by external means, for example by an ohmic transformer, is not required for confinement. Supplying the desired poloidal field component by external coils leads to a helically structured plasma topology. Thus stellarators - or helical confinement devices - are fully three-dimensional in contrast to the toroidal (rotational) symmetry of tokamaks. As stellarators can be free of an inductive current, whose radial distribution depends on the plasma parameters, their equilibrium must not be established via the evolving plasma itself, but to a first order already given by the vacuum magnetic field. They do not need an active control (like positional feedback) and therefore cannot suffer from its failure. The outstanding conceptual advantage of stellarators is the potential of steady state plasma operation without current drive. As there is no need for current drive, the recirculating power is expected to be smaller than in equivalent tokamaks. The lack of a net current avoids current driven instabilities; specifically, no disruptions, no resistive wall modes and no conventional or neoclassical tearing modes appear. Second order pressure-driven currents (Pfirsch-Schlueter, bootstrap) exist but they can be modified and even minimized by the magnetic design. The magnetic configuration of helical devices naturally possesses a separatrix, which allows the implementation of a helically structured divertor for exhaust and impurity control. (author)

  10. A new helical crossed-fibre structure of β-keratin in flight feathers and its biomechanical implications.

    Science.gov (United States)

    Lingham-Soliar, Theagarten; Murugan, Nelisha

    2013-01-01

    The feather aerofoil is unequalled in nature. It is comprised of a central rachis, serial paired branches or barbs, from which arise further branches, the barbules. Barbs and barbules arise from the significantly thinner lateral walls (the epicortex) of the rachis and barbs respectively, as opposed to the thicker dorsal and ventral walls (the cortex). We hypothesized a microstructural design of the epicortex that would resist the vertical or shearing stresses. The microstructures of the cortex and epicortex of the rachis and barbs were investigated in several bird species by microbe-assisted selective disassembly and conventional methods via scanning electron microscopy. We report, preeminent of the finds, a novel system of crossed fibres (ranging from ∼100-800 nm in diameter), oppositely oriented in alternate layers of the epicortex in the rachis and barbs. It represents the first cross-fibre microstructure, not only for the feather but in keratin per se. The cortex of the barbs is comprised of syncitial barbule cells, definitive structural units shown in the rachidial cortex in a related study. The structural connection between the cortex of the rachis and barbs appears uninterrupted. A new model on feather microstructure incorporating the findings here and in the related study is presented. The helical fibre system found in the integument of a diverse range of invertebrates and vertebrates has been implicated in profound functional strategies, perhaps none more so potentially than in the aerofoil microstructure of the feather here, which is central to one of the marvels of nature, bird flight.

  11. CHSalign: A Web Server That Builds upon Junction-Explorer and RNAJAG for Pairwise Alignment of RNA Secondary Structures with Coaxial Helical Stacking.

    Directory of Open Access Journals (Sweden)

    Lei Hua

    Full Text Available RNA junctions are important structural elements of RNA molecules. They are formed when three or more helices come together in three-dimensional space. Recent studies have focused on the annotation and prediction of coaxial helical stacking (CHS motifs within junctions. Here we exploit such predictions to develop an efficient alignment tool to handle RNA secondary structures with CHS motifs. Specifically, we build upon our Junction-Explorer software for predicting coaxial stacking and RNAJAG for modelling junction topologies as tree graphs to incorporate constrained tree matching and dynamic programming algorithms into a new method, called CHSalign, for aligning the secondary structures of RNA molecules containing CHS motifs. Thus, CHSalign is intended to be an efficient alignment tool for RNAs containing similar junctions. Experimental results based on thousands of alignments demonstrate that CHSalign can align two RNA secondary structures containing CHS motifs more accurately than other RNA secondary structure alignment tools. CHSalign yields a high score when aligning two RNA secondary structures with similar CHS motifs or helical arrangement patterns, and a low score otherwise. This new method has been implemented in a web server, and the program is also made freely available, at http://bioinformatics.njit.edu/CHSalign/.

  12. Theoretical study of structure of electric field in helical toroidal plasmas

    International Nuclear Information System (INIS)

    Toda, S.; Itoh, K.

    2001-06-01

    A set of transport equations is analyzed, including the bifurcation of the electric field. The structure of the electric field is studied by use of the theoretical model for the anomalous transport diffusivities. The steep gradient of the electric field is obtained at the electric domain. The suppression of the anomalous transport diffusivity is studied in the presence of the strong shear of the electric field. The hard transition with the multiple ambipolar solutions is examined in the structure of the radial electric field. The details of the structure of the electric domain interface are investigated. (author)

  13. 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

  14. Interpreting Interfacial Structure in Cross-Sectional STM Images of III-V Semiconductor Heterostructures

    National Research Council Canada - National Science Library

    Nosho, B. Z; Barvosa-Carter, W; Yang, M. J; Bennett, B. R; Whitman, L. J

    2000-01-01

    ...) can be used for the study of III-V heterostructure interfaces. The interpretation of interfacial structure in XSTM images is impeded by the fact that only every other III or V plane as grown on the (001...

  15. Structure and dynamics of double helical DNA in torsion angle hyperspace: a molecular mechanics approach.

    Science.gov (United States)

    Borkar, Aditi; Ghosh, Indira; Bhattacharyya, Dhananjay

    2010-04-01

    Analysis of the conformational space populated by the torsion angles and the correlation between the conformational energy and the sequence of DNA are important for fully understanding DNA structure and function. Presence of seven variable torsion angles about single covalent bonds in DNA main chain puts a big challenge for such analysis. We have carried out restrained energy minimization studies for four representative dinucleosides, namely d(ApA):d(TpT), d(CpG):d(CpG), d(GpC):d(GpC) and d(CpA):d(TpG) to determine the energy hyperspace of DNA in context to the values of the torsion angles and the structural properties of the DNA conformations populating the favorable regions of this energy hyperspace. The torsion angles were manipulated by constraining their values at the reference points and then performing energy minimization. The energy minima obtained on the potential energy contour plots mostly correspond to the conformations populated in crystal structures of DNA. Some novel favorable conformations that are not present in crystal structure data are also found. The plots also suggest few low energy routes for conformational transitions or the associated energy barrier heights. Analyses of base pairing and stacking possibility reveal structural changes accompanying these transitions as well as the flexibility of different base steps towards variations in different torsion angles.

  16. Helical quantum states in HgTe quantum dots with inverted band structures.

    Science.gov (United States)

    Chang, Kai; Lou, Wen-Kai

    2011-05-20

    We investigate theoretically the electron states in HgTe quantum dots (QDs) with inverted band structures. In sharp contrast to conventional semiconductor quantum dots, the quantum states in the gap of the HgTe QD are fully spin-polarized and show ringlike density distributions near the boundary of the QD and spin-angular momentum locking. The persistent charge currents and magnetic moments, i.e., the Aharonov-Bohm effect, can be observed in such a QD structure. This feature offers us a practical way to detect these exotic ringlike edge states by using the SQUID technique.

  17. 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.

  18. Evidence for alternative quaternary structure in a bacterial Type III secretion system chaperone

    Energy Technology Data Exchange (ETDEWEB)

    Barta, Michael L.; Zhang, Lingling; Picking, Wendy L.; Geisbrecht, Brian V. (UMKC); (OKLU)

    2010-10-05

    Type III secretion systems are a common virulence mechanism in many Gram-negative bacterial pathogens. These systems use a nanomachine resembling a molecular needle and syringe to provide an energized conduit for the translocation of effector proteins from the bacterial cytoplasm to the host cell cytoplasm for the benefit of the pathogen. Prior to translocation specialized chaperones maintain proper effector protein conformation. The class II chaperone, Invasion plasmid gene (Ipg) C, stabilizes two pore forming translocator proteins. IpgC exists as a functional dimer to facilitate the mutually exclusive binding of both translocators. In this study, we present the 3.3 {angstrom} crystal structure of an amino-terminally truncated form (residues 10-155, denoted IpgC10-155) of the class II chaperone IpgC from Shigella flexneri. Our structure demonstrates an alternative quaternary arrangement to that previously described for a carboxy-terminally truncated variant of IpgC (IpgC{sup 1-151}). Specifically, we observe a rotationally-symmetric 'head-to-head' dimerization interface that is far more similar to that previously described for SycD from Yersinia enterocolitica than to IpgC1-151. The IpgC structure presented here displays major differences in the amino terminal region, where extended coil-like structures are seen, as opposed to the short, ordered alpha helices and asymmetric dimerization interface seen within IpgC{sup 1-151}. Despite these differences, however, both modes of dimerization support chaperone activity, as judged by a copurification assay with a recombinant form of the translocator protein, IpaB. Conclusions: From primary to quaternary structure, these results presented here suggest that a symmetric dimerization interface is conserved across bacterial class II chaperones. In light of previous data which have described the structure and function of asymmetric dimerization, our results raise the possibility that class II chaperones may

  19. Synthesis, Structural and Antibacterial Studies of New Dithiocarbamate Complexes of Sb (III) And Bi (III)

    International Nuclear Information System (INIS)

    Nur Amirah Jamaluddin; Ibrahim Baba; Nazlina Ibrahim

    2014-01-01

    Six new dithiocarbamate complexes from three different amines, for example N-ethyl ethanol-, N-butylethyl- and N-benzylmethylamine were successfully prepared using in situ method. All complexes were characterized by elemental analysis, IR, UV-Vis, 13 C and 1 H NMR. Elemental analysis data (C, H, N and S) showed an agreement with the general formula of MCl(S 2 CNR ' R '' ) 2 , (M = Sb (III), Bi (III); R ' = ethyl, butyl and benzyl; R '' = ethanol, ethyl and methyl). The complexes had been characterized by infrared spectroscopy that showed a thioureido bands, v(C-N) in the region of 1427 - 1490 cm -1 followed by v(C-S) bands that can be seen in the region of 935 - 1060 cm -1 and v(M-S) bands existed in the region of 350 - 392 cm -1 . Maximum wavelength absorption for ultraviolet-visible spectroscopy for N-C-S group was at 254 nm which indicates π → π * transition. Data from 13 C NMR showed a signal in the region of 198.39 - 199.44 ppm that corresponded to the NCS 2 group. The crystal structure of bis(N,N ' utylethyldithiocarbamato)chloride antimony (III), SbCl (S 2 CN(C 4 H 9 )(C 2 H 5 )) 2 demonstrated a five-coordination geometry, triclinic system, space group P1 with a = 10.0141(8) Armstrong, b = 10.1394(7) Am strong, c = 11.8665(9) Armstrong, α = 67.960(2) degree, β = 87.616(2) degree and γ = 80.172(2) degree. Minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) tests were done using five dithiocarbamate complexes which are Bi Cl[S 2 CN(C 2 H 5 )(C 2 H 4 OH)) 2 , SbCl[S 2 CN(C 2 H 5 )(C 2 H 4 OH)) 2 , Bi Cl(S 2 CN(C 4 H 9 )(C 2 H 5 )) 2 , SbCl(S 2 CN(C 4 H 9 )(C 2 H 5 )) 2 , Bi Cl(S 2 CN(C 7 H 7 )(CH 3 )) 2 towards S. aureus, S. epidermidis, E. aerogenes and E. coli. It was found that all four complexes were active against S. aureus except SbCl(S 2 CN(C 2 H 5 )(C 2 H 4 OH)) 2 while Bi Cl(S 2 CN(C 7 H 7 )(CH 3 )) 2 and Bi Cl(S 2 CN(CH 3 )(C 6 H 11 )) 2 complexes were active against S. epidermidis with MIC value of 5.0 mg/ m

  20. Exploiting hydrophobicity for efficient production of transmembrane helices for structure determination by NMR spectroscopy

    DEFF Research Database (Denmark)

    Bugge, Katrine Østergaard; Steinocher, Helena; Brooks, Andrew J.

    2015-01-01

    -labeled protein. In this work, we have exploited the hydrophobic nature of membrane proteins to develop a simple and efficient production scheme for isotope-labeled single-pass transmembrane domains (TMDs) with or without intrinsically disordered regions. We have evaluated the applicability and limitations...... of the strategy using seven membrane protein variants that differ in their overall hydrophobicity and length and show a recovery for suitable variants of >70%. The developed production scheme is cost-efficient and easy to implement and has the potential to facilitate an increase in the number of structures...

  1. A new helical crossed-fibre structure of β-keratin in flight feathers and its biomechanical implications.

    Directory of Open Access Journals (Sweden)

    Theagarten Lingham-Soliar

    Full Text Available The feather aerofoil is unequalled in nature. It is comprised of a central rachis, serial paired branches or barbs, from which arise further branches, the barbules. Barbs and barbules arise from the significantly thinner lateral walls (the epicortex of the rachis and barbs respectively, as opposed to the thicker dorsal and ventral walls (the cortex. We hypothesized a microstructural design of the epicortex that would resist the vertical or shearing stresses. The microstructures of the cortex and epicortex of the rachis and barbs were investigated in several bird species by microbe-assisted selective disassembly and conventional methods via scanning electron microscopy. We report, preeminent of the finds, a novel system of crossed fibres (ranging from ∼100-800 nm in diameter, oppositely oriented in alternate layers of the epicortex in the rachis and barbs. It represents the first cross-fibre microstructure, not only for the feather but in keratin per se. The cortex of the barbs is comprised of syncitial barbule cells, definitive structural units shown in the rachidial cortex in a related study. The structural connection between the cortex of the rachis and barbs appears uninterrupted. A new model on feather microstructure incorporating the findings here and in the related study is presented. The helical fibre system found in the integument of a diverse range of invertebrates and vertebrates has been implicated in profound functional strategies, perhaps none more so potentially than in the aerofoil microstructure of the feather here, which is central to one of the marvels of nature, bird flight.

  2. III - V semiconductor structures for biosensor and molecular electronics applications

    Energy Technology Data Exchange (ETDEWEB)

    Luber, S M

    2007-01-15

    The present work reports on the employment of III-V semiconductor structures to biosensor and molecular electronics applications. In the first part a sensor based on a surface-near two dimensional electron gas for a use in biological environment is studied. Such a two dimensional electron gas inherently forms in a molecular beam epitaxy (MBE) grown, doped aluminum gallium arsenide - gallium arsenide (AlGaAs-GaAs) heterostructure. Due to the intrinsic instability of GaAs in aqueous solutions the device is passivated by deposition of a monolayer of 4'-substituted mercaptobiphenyl molecules. The influence of these molecules which bind to the GaAs via a sulfur group is investigated by Kelvin probe measurements in air. They reveal a dependence of GaAs electron affinity on the intrinsic molecular dipole moment of the mercaptobiphenyls. Furthermore, transient surface photovoltage measurements are presented which demonstrate an additional influence of mercaptobiphenyl chemisorption on surface carrier recombination rates. As a next step, the influence of pH-value and salt concentration upon the sensor device is discussed based on the results obtained from sensor conductance measurements in physiological solutions. A dependence of the device surface potential on both parameters due to surface charging is deduced. Model calculations applying Poisson-Boltzmann theory reveal as possible surface charging mechanisms either the adsorption of OH- ions on the surface, or the dissociation of OH groups in surface oxides. A comparison between simulation settings and physical device properties indicate the OH- adsorption as the most probable mechanism. In the second part of the present study the suitability of MBE grown III-V semiconductor structures for molecular electronics applications is examined. In doing so, a method to fabricate nanometer separated, coplanar, metallic electrodes based on the cleavage of a supporting AlGaAs-GaAs heterostructure is presented. This is followed by a

  3. III - V semiconductor structures for biosensor and molecular electronics applications

    Energy Technology Data Exchange (ETDEWEB)

    Luber, S.M.

    2007-01-15

    The present work reports on the employment of III-V semiconductor structures to biosensor and molecular electronics applications. In the first part a sensor based on a surface-near two dimensional electron gas for a use in biological environment is studied. Such a two dimensional electron gas inherently forms in a molecular beam epitaxy (MBE) grown, doped aluminum gallium arsenide - gallium arsenide (AlGaAs-GaAs) heterostructure. Due to the intrinsic instability of GaAs in aqueous solutions the device is passivated by deposition of a monolayer of 4'-substituted mercaptobiphenyl molecules. The influence of these molecules which bind to the GaAs via a sulfur group is investigated by Kelvin probe measurements in air. They reveal a dependence of GaAs electron affinity on the intrinsic molecular dipole moment of the mercaptobiphenyls. Furthermore, transient surface photovoltage measurements are presented which demonstrate an additional influence of mercaptobiphenyl chemisorption on surface carrier recombination rates. As a next step, the influence of pH-value and salt concentration upon the sensor device is discussed based on the results obtained from sensor conductance measurements in physiological solutions. A dependence of the device surface potential on both parameters due to surface charging is deduced. Model calculations applying Poisson-Boltzmann theory reveal as possible surface charging mechanisms either the adsorption of OH- ions on the surface, or the dissociation of OH groups in surface oxides. A comparison between simulation settings and physical device properties indicate the OH- adsorption as the most probable mechanism. In the second part of the present study the suitability of MBE grown III-V semiconductor structures for molecular electronics applications is examined. In doing so, a method to fabricate nanometer separated, coplanar, metallic electrodes based on the cleavage of a supporting AlGaAs-GaAs heterostructure is presented. This is followed

  4. Splitting of α-Helical Structure as Molecular Basis for Abolishing an Amyloid Formation by Multiple Glycosylation: A Molecular Dynamics Simulation Study

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Youngjin [Hoseo University, Asan (Korea, Republic of); Cho, Eunae; Jung, Seunho [Konkuk University, Seoul (Korea, Republic of)

    2016-07-15

    Molecular details played by glycosylation are complicated by the subtle nature of variations in the glycan structure, and this complexity is one of the research barriers to establish structure-function relationship on the protein modification. This is particularly true for understanding the exact structural consequence of the glycosylation of the biological proteins. The present MD simulation revealed molecular-level mechanism of the glycosylation effect on the peptide to understand the experimentally observed phenomenon for inhibiting amyloid formation in the model peptide. The galactose residue on the Ser17 undermined the helical integrity of main protein region by enhancing sugar–amino acid interaction and perturbing natural interactions between amino acid residues.

  5. Critical structure sparing in stereotactic ablative radiotherapy for central lung lesions: helical tomotherapy vs. volumetric modulated arc therapy.

    Directory of Open Access Journals (Sweden)

    Alexander Chi

    Full Text Available BACKGROUND: Helical tomotherapy (HT and volumetric modulated arc therapy (VMAT are both advanced techniques of delivering intensity-modulated radiotherapy (IMRT. Here, we conduct a study to compare HT and partial-arc VMAT in their ability to spare organs at risk (OARs when stereotactic ablative radiotherapy (SABR is delivered to treat centrally located early stage non-small-cell lung cancer or lung metastases. METHODS: 12 patients with centrally located lung lesions were randomly chosen. HT, 2 & 8 arc (Smart Arc, Pinnacle v9.0 plans were generated to deliver 70 Gy in 10 fractions to the planning target volume (PTV. Target and OAR dose parameters were compared. Each technique's ability to meet dose constraints was further investigated. RESULTS: HT and VMAT plans generated essentially equivalent PTV coverage and dose conformality indices, while a trend for improved dose homogeneity by increasing from 2 to 8 arcs was observed with VMAT. Increasing the number of arcs with VMAT also led to some improvement in OAR sparing. After normalizing to OAR dose constraints, HT was found to be superior to 2 or 8-arc VMAT for optimal OAR sparing (meeting all the dose constraints (p = 0.0004. All dose constraints were met in HT plans. Increasing from 2 to 8 arcs could not help achieve optimal OAR sparing for 4 patients. 2/4 of them had 3 immediately adjacent structures. CONCLUSION: HT appears to be superior to VMAT in OAR sparing mainly in cases which require conformal dose avoidance of multiple immediately adjacent OARs. For such cases, increasing the number of arcs in VMAT cannot significantly improve OAR sparing.

  6. Optimization of the Magnetic Field Structure for Sustained Plasma Gun Helicity Injection for Magnetic Turbulence Studies at the Bryn Mawr Plasma Laboratory

    Science.gov (United States)

    Cartagena-Sanchez, C. A.; Schaffner, D. A.; Johnson, H. K.; Fahim, L. E.

    2017-10-01

    A long-pulsed magnetic coaxial plasma gun is being implemented and characterized at the Bryn Mawr Plasma Laboratory (BMPL). A cold cathode discharged between the cylindrical electrodes generates and launches plasma into a 24cm diameter, 2m long chamber. Three separately pulsed magnetic coils are carefully positioned to generate radial magnetic field between the electrodes at the gun edge in order to provide stuffing field. Magnetic helicity is continuously injected into the flux-conserving vacuum chamber in a process akin to sustained slow-formation of spheromaks. The aim of this source, however, is to supply long pulses of turbulent magnetized plasma for measurement rather than for sustained spheromak production. The work shown here details the optimization of the magnetic field structure for this sustained helicity injection.

  7. New analogues of Cucurbita maxima trypsin inhibitor III (CMTI III) with simplified structure.

    Science.gov (United States)

    Rolka, K; Kupryszewski, G; Rózycki, J; Ragnarsson, U; Zbyryt, T; Otlewski, J

    1992-10-01

    Seven new analogues of trypsin inhibitor CMTI III were obtained by solid-phase peptide synthesis. Three analogues contained only two, instead of three, disulfide bridges, whereas the molecules of the next four analogues were shortened at the N- and/or C-terminus. The elimination of one disulfide bridge in CMTI III induces a decrease in the association equilibrium constants by 6-7 orders of magnitude, whereas the removal of one, two or three amino-acid residues at the N- and/or C-terminus does not significantly affect the activity.

  8. Stiffness versus architecture of single helical polyisocyanopeptides

    NARCIS (Netherlands)

    Buul, van A.M.; Schwartz, E.; Brocorens, P.; Koepf, M.; Beljonne, D.; Maan, J.C.; Christianen, P.C.M.; Kouwer, P.H.J.; Nolte, R.J.M.; Engelkamp, H.; Blank, K.; Rowan, A.E.

    2013-01-01

    Helical structures play a vital role in nature, offering mechanical rigidity, chirality and structural definition to biological systems. Little is known about the influence of the helical architecture on the intrinsic properties of polymers. Here, we offer an insight into the nano architecture of

  9. SYNTHESIS AND STRUCTURE OF BIS(PHENYLTETRAMETHYLCYCLOPENTADIENYL)TITANIUM(III) HYDRIDE - THE FIRST MONOMERIC BIS(CYCLOPENTADIENYL)TITANIUM(III) HYDRIDE : The First Monomeric Bis(cyclopentadienyl)titanium(III) Hydride

    NARCIS (Netherlands)

    de Wolf, J.M.; Meetsma, A.; Teuben, J.H

    1995-01-01

    The first structurally characterized monomeric bis(cyclopentadienyl)titanium(III) hydride, (C(5)PhMe(4))(2)TiH (4), was synthesized by hydrogenolysis of (C(5)PhMe(4))(2)TiMe (5). Hydride 4 was found to be a monomeric bent sandwich by X-ray diffraction methods, and the pentamethylcyclopentadienyl

  10. Crystal structure of the second fibronectin type III (FN3) domain from human collagen α1 type XX.

    Science.gov (United States)

    Zhao, Jingfeng; Ren, Jixia; Wang, Nan; Cheng, Zhong; Yang, Runmei; Lin, Gen; Guo, Yi; Cai, Dayong; Xie, Yong; Zhao, Xiaohong

    2017-12-01

    Collagen α1 type XX, which contains fibronectin type III (FN3) repeats involving six FN3 domains (referred to as the FN#1-FN#6 domains), is an unusual member of the fibril-associated collagens with interrupted triple helices (FACIT) subfamily of collagens. The results of standard protein BLAST suggest that the FN3 repeats might contribute to collagen α1 type XX acting as a cytokine receptor. To date, solution NMR structures of the FN#3, FN#4 and FN#6 domains have been determined. To obtain further structural evidence to understand the relationship between the structure and function of the FN3 repeats from collagen α1 type XX, the crystal structure of the FN#2 domain from human collagen α1 type XX (residues Pro386-Pro466; referred to as FN2-HCXX) was solved at 2.5 Å resolution. The crystal structure of FN2-HCXX shows an immunoglobulin-like fold containing a β-sandwich structure, which is formed by a three-stranded β-sheet (β1, β2 and β5) packed onto a four-stranded β-sheet (β3, β4, β6 and β7). Two consensus domains, tencon and fibcon, are structural analogues of FN2-HCXX. Fn8, an FN3 domain from human oncofoetal fibronectin, is the closest structural analogue of FN2-HCXX derived from a naturally occurring sequence. Based solely on the structural similarity of FN2-HCXX to other FN3 domains, the detailed functions of FN2-HCXX and the FN3 repeats in collagen α1 type XX cannot be identified.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-05-15

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

  12. Structure of metal-rich (001) surfaces of III-V compound semiconductors

    DEFF Research Database (Denmark)

    Kumpf, C.; Smilgies, D.; Landemark, E.

    2001-01-01

    The atomic structure of the group-III-rich surface of III-V semiconductor compounds has been under intense debate for many years, yet none of the models agrees with the experimental data available. Here we present a model for the three-dimensional structure of the (001)-c(8x2) reconstruction on In......(8 x 2) reconstructions of III-V semiconductor surfaces contain the same essential building blocks....

  13. Selective extraction of americium(III) over europium(III) ions with pyridylpyrazole ligands. Structure-property relationships

    Energy Technology Data Exchange (ETDEWEB)

    Su, Dongping; Liu, Ying; Li, Shimeng; Ding, Songdong; Jin, Yongdong; Wang, Zhipeng; Hu, Xiaoyang; Zhang, Lirong [Department of chemistry, Sichuan University, Chengdu (China)

    2017-01-18

    To clarify the structure-property relationships of pyridylpyrazole ligands and provide guidance for the design of new and more efficient ligands for the selective extraction of actinides over lanthanides, a series of alkyl-substituted pyridylpyrazole ligands with different branched chains at different positions of the pyrazole ring were synthesized. Extraction experiments showed that the pyridylpyrazole ligands exhibited good selective extraction abilities for Am{sup III} ions, and the steric effects of the branched chain had a significant impact on the distribution ratios of Am{sup III} and Eu{sup III} ions as well as the separation factor. Moreover, both slope analyses and UV/Vis spectrometry titrations indicated the formation of a 1:1 complex of 2-(1-octyl-1H-pyrazol-3-yl)pyridine (C8-PypzH) with Eu{sup III} ions. The stability constant (log K) for this complex obtained from the UV/Vis titration was 4.45 ± 0.04. Single crystals of the complexes of 3-(2-pyridyl)pyrazole (PypzH) with Eu(NO{sub 3}){sub 3} and Sm(NO{sub 3}){sub 3} were obtained; PypzH acts as a bidentate ligand in the crystal structures, and the N atom with a bound H atom did not participate in the coordination. In general, this study revealed some interesting findings on the effects of the alkyl-chain structure and the special complexation between pyridylpyrazole ligands and Ln{sup III} ions. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  14. Amphipathic alpha-helices and putative cholesterol binding domains of the influenza virus matrix M1 protein are crucial for virion structure organisation.

    Science.gov (United States)

    Tsfasman, Tatyana; Kost, Vladimir; Markushin, Stanislav; Lotte, Vera; Koptiaeva, Irina; Bogacheva, Elena; Baratova, Ludmila; Radyukhin, Victor

    2015-12-02

    The influenza virus matrix M1 protein is an amphitropic membrane-associated protein, forming the matrix layer immediately beneath the virus raft membrane, thereby ensuring the proper structure of the influenza virion. The objective of this study was to elucidate M1 fine structural characteristics, which determine amphitropic properties and raft membrane activities of the protein, via 3D in silico modelling with subsequent mutational analysis. Computer simulations suggest the amphipathic nature of the M1 α-helices and the existence of putative cholesterol binding (CRAC) motifs on six amphipathic α-helices. Our finding explains for the first time many features of this protein, particularly the amphitropic properties and raft/cholesterol binding potential. To verify these results, we generated mutants of the A/WSN/33 strain via reverse genetics. The M1 mutations included F32Y in the CRAC of α-helix 2, W45Y and W45F in the CRAC of α-helix 3, Y100S in the CRAC of α-helix 6, M128A and M128S in the CRAC of α-helix 8 and a double L103I/L130I mutation in both a putative cholesterol consensus motif and the nuclear localisation signal. All mutations resulted in viruses with unusual filamentous morphology. Previous experimental data regarding the morphology of M1-gene mutant influenza viruses can now be explained in structural terms and are consistent with the pivotal role of the CRAC-domains and amphipathic α-helices in M1-lipid interactions. Copyright © 2015 Elsevier B.V. All rights reserved.

  15. Beta-helical polymers from isocyanopeptides

    NARCIS (Netherlands)

    Cornelissen, J.J.L.M.; Donners, J.J.J.M.; Gelder, de R.; Graswinckel, W.S.; Metselaar, G.A.; Rowan, A.E.; Sommerdijk, N.A.J.M.; Nolte, R.J.M.

    2001-01-01

    Polymerization of isocyanopeptides results in the formation of high molecular mass polymers that fold in a proteinlike fashion to give helical strands in which the peptide chains are arranged in ß-sheets. The ß-helical polymers retain their structure in water and unfold in a cooperative process at

  16. Helicity content and tokamak applications of helicity

    International Nuclear Information System (INIS)

    Boozer, A.H.

    1986-05-01

    Magnetic helicity is approximately conserved by the turbulence associated with resistive instabilities of plasmas. To generalize the application of the concept of helicity, the helicity content of an arbitrary bounded region of space will be defined. The definition has the virtues that both the helicity content and its time derivative have simple expressions in terms of the poloidal and toroidal magnetic fluxes, the average toroidal loop voltage and the electric potential on the bounding surface, and the volume integral of E-B. The application of the helicity concept to tokamak plasmas is illustrated by a discussion of so-called MHD current drive, an example of a stable tokamak q profile with q less than one in the center, and a discussion of the possibility of a natural steady-state tokamak due to the bootstrap current coupling to tearing instabilities

  17. Level III Reliability methods feasible for complex structures

    NARCIS (Netherlands)

    Waarts, P.H.; Boer, A. de

    2001-01-01

    The paper describes the comparison between three types of reliability methods: code type level I used by a designer, full level I and a level III method. Two cases that are typical for civil engineering practise, a cable-stayed subjected to traffic load and the installation of a soil retaining sheet

  18. Dynamics of sandwich domain structure in Co-based amorphous ribbons with helical magnetic anisotropy: Part I

    International Nuclear Information System (INIS)

    Zhmetko, D.N.; Zhmetko, S.D.

    2009-01-01

    The distribution of axes of easy magnetization close to a homogeneous distribution is revealed in each half-thickness of a ribbon after annealing it in a helical magnetic field. The transition from magnetic reversal of a ribbon by the displacement of two domain walls formed near a middle plane of a ribbon to magnetic reversal of a ribbon by displacement of two domain walls formed near to the main surfaces of a ribbon is found out during each half-period of a magnetic reversal.

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

    International Nuclear Information System (INIS)

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

    2006-01-01

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

  20. Helicity-flip in particle production on nuclei

    International Nuclear Information System (INIS)

    Faeldt, G.

    1977-01-01

    Coherent nuclear production processes are generally analyzed assuming helicity conserving production amplitudes. In view of the uncertainties of the actual helicity structure this could be a dangerous assumption. It is shown that helicity-flip contributions might be part of the explanation of the small effective (pππ)-nucleon cross sections observed in coherent production. (Auth.)

  1. Helical type vacuum container

    International Nuclear Information System (INIS)

    Owada, Kimio.

    1989-01-01

    Helical type vacuum containers in the prior art lack in considerations for thermal expansion stresses to helical coils, and there is a possibility of coil ruptures. The object of the present invention is to avoid the rupture of helical coils wound around the outer surface of a vacuum container against heat expansion if any. That is, bellows or heat expansion absorbing means are disposed to a cross section of a helical type vacuum container. With such a constitution, thermal expansion of helical coils per se due to temperature elevation of the coils during electric supply can be absorbed by expansion of the bellows or absorption of the heat expansion absorbing means. Further, this can be attained by arranging shear pins in the direction perpendicular to the bellows axis so that the bellows are not distorted when the helical coils are wound around the helical type vacuum container. (I.S.)

  2. Dynamics and deformability of α-, 310- and π-helices

    Directory of Open Access Journals (Sweden)

    Narwani Tarun Jairaj

    2018-01-01

    Full Text Available Protein structures are often represented as seen in crystals as (i rigid macromolecules (ii with helices, sheets and coils. However, both definitions are partial because (i proteins are highly dynamic macromolecules and (ii the description of protein structures could be more precise. With regard to these two points, we analyzed and quantified the stability of helices by considering α-helices as well as 310- and π-helices. Molecular dynamic (MD simulations were performed on a large set of 169 representative protein domains. The local protein conformations were followed during each simulation and analyzed. The classical flexibility index (B-factor was confronted with the MD root mean square flexibility (RMSF index. Helical regions were classified according to their level of helicity from high to none. For the first time, a precise quantification showed the percentage of rigid and flexible helices that underlie unexpected behaviors. Only 76.4% of the residues associated with α-helices retain the conformation, while this tendency drops to 40.5% for 310-helices and is never observed for π-helices. α-helix residues that do not remain as an α-helix have a higher tendency to assume β-turn conformations than 310- or π-helices. The 310-helices that switch to the α-helix conformation have a higher B-factor and RMSF values than the average 310-helix but are associated with a lower accessibility. Rare π-helices assume a β-turn, bend and coil conformations, but not α- or 310-helices. The view on π-helices drastically changes with the new DSSP (Dictionary of Secondary Structure of Proteins assignment approach, leading to behavior similar to 310-helices, thus underlining the importance of secondary structure assignment methods.

  3. Rhombus-shaped tetranuclear [Ln4] complexes [Ln = Dy(III) and Ho(III)]: synthesis, structure, and SMM behavior.

    Science.gov (United States)

    Chandrasekhar, Vadapalli; Hossain, Sakiat; Das, Sourav; Biswas, Sourav; Sutter, Jean-Pascal

    2013-06-03

    The reaction of a new hexadentate Schiff base hydrazide ligand (LH3) with rare earth(III) chloride salts in the presence of triethylamine as the base afforded two planar tetranuclear neutral complexes: [{(LH)2Dy4}(μ2-O)4](H2O)8·2CH3OH·8H2O (1) and [{(LH)2Ho4}(μ2-O)4](H2O)8·6CH3OH·4H2O (2). These neutral complexes possess a structure in which all of the lanthanide ions and the donor atoms of the ligand remain in a perfect plane. Each doubly deprotonated ligand holds two Ln(III) ions in its two distinct chelating coordination pockets to form [LH(Ln)2](4+) units. Two such units are connected by four [μ2-O](2-) ligands to form a planar tetranuclear assembly with an Ln(III)4 core that possesses a rhombus-shaped structure. Detailed static and dynamic magnetic analysis of 1 and 2 revealed single-molecule magnet (SMM) behavior for complex 1. A peculiar feature of the χM" versus temperature curve is that two peaks that are frequency-dependent are revealed, indicating the occurrence of two relaxation processes that lead to two energy barriers (16.8 and 54.2 K) and time constants (τ0 = 1.4 × 10(-6) s, τ0 = 7.2 × 10(-7) s). This was related to the presence of two distinct geometrical sites for Dy(III) in complex 1.

  4. LHD helical divertor

    International Nuclear Information System (INIS)

    Ohyabu, N.; Watanabe, T.; Ji Hantao

    1993-07-01

    The Large Helical Device (LHD) now under construction is a heliotron/torsatron device with a closed divertor system. The edge LHD magnetic structure has been studied in detail. A peculiar feature of the configuration is existence of edge surface layers, a complicated three dimensional magnetic structure which does not, however, seem to hamper the expected divertor functions. Two divertor operational modes are being considered for the LHD experiment, high density, cold radiative divertor operation as a safe heat removal scheme and high temperature divertor plasma operation. In the latter operation, a divertor plasma with temperature of a few kev, generated by efficient pumping, expects to lead to significant improvement in core plasma confinement. Conceptual designs of the LHD divertor components are under way. (author)

  5. White line structure in the x-ray Lsub(III) absorption edge of holmium

    International Nuclear Information System (INIS)

    Agarwal, B.K.; Agarwal, B.R.K.

    1978-01-01

    The white line at the Ho Lsub(III) absorption edge has been recorded in Ho metal, Ho 2 O 3 and HoCl 3 . The white line structure in Ho 2 O 3 has been analysed by regarding it as due to the transition into bound states of the Lsub(III) excited ion. The extended fine structure has been used to obtain information on the bond lengths in the compounds. (author)

  6. Functional and structural comparison of pyrrolnitrin- and iprodione-induced modifications in the class III histidine-kinase Bos1 of Botrytis cinerea.

    Directory of Open Access Journals (Sweden)

    Sabine Fillinger

    Full Text Available Dicarboximides and phenylpyrroles are commonly used fungicides against plant pathogenic ascomycetes. Although their effect on fungal osmosensing systems has been shown in many studies, their modes-of-action still remain unclear. Laboratory- or field-mutants of fungi resistant to either or both fungicide categories generally harbour point mutations in the sensor histidine kinase of the osmotic signal transduction cascade.In the present study we compared the mechanisms of resistance to the dicarboximide iprodione and to pyrrolnitrin, a structural analogue of phenylpyrrole fungicides, in Botrytis cinerea. Pyrrolnitrin-induced mutants and iprodione-induced mutants of B. cinerea were produced in vitro. For the pyrrolnitrin-induced mutants, a high level of resistance to pyrrolnitrin was associated with a high level of resistance to iprodione. For the iprodione-induced mutants, the high level of resistance to iprodione generated variable levels of resistance to pyrrolnitrin and phenylpyrroles. All selected mutants showed hypersensitivity to high osmolarity and regardless of their resistance levels to phenylpyrroles, they showed strongly reduced fitness parameters (sporulation, mycelial growth, aggressiveness on plants compared to the parental phenotypes. Most of the mutants presented modifications in the osmosensing class III histidine kinase affecting the HAMP domains. Site directed mutagenesis of the bos1 gene was applied to validate eight of the identified mutations. Structure modelling of the HAMP domains revealed that the replacements of hydrophobic residues within the HAMP domains generally affected their helical structure, probably abolishing signal transduction. Comparing mutant phenotypes to the HAMP structures, our study suggests that mutations perturbing helical structures of HAMP2-4 abolish signal-transduction leading to loss-of-function phenotype. The mutation of residues E529, M427, and T581, without consequences on HAMP structure

  7. Energetic ion driven Alfven eigenmodes in Large Helical Device plasmas with three-dimensional magnetic structure and their impact on energetic ion transport

    International Nuclear Information System (INIS)

    Toi, K; Yamamoto, S; Nakajima, N; Ohdachi, S; Sakakibara, S; Osakabe, M; Murakami, S; Watanabe, K Y; Goto, M; Kawahata, K; Kolesnichenko, Ya I; Masuzaki, S; Morita, S; Narihara, K; Narushima, Y; Takeiri, Y; Tanaka, K; Tokuzawa, T; Yamada, H; Yamada, I; Yamazaki, K

    2004-01-01

    In the Large Helical Device (LHD), energetic ion driven Alfven eigenmodes (AEs) and their impact on energetic ion transport have been studied. The magnetic configuration of the LHD is three-dimensional and has negative magnetic shear over a whole plasma radius in the low beta regime. These features introduce the characteristic structures of the shear Alfven spectrum. In particular, a core-localized type of toroidicity-induced AE (TAE) is most likely because the TAE gap frequency rapidly increases towards the plasma edge. Moreover, helicity-induced AEs (HAEs) can be generated through a toroidal mode coupling as well as poloidal one in the three-dimensional configuration. The following experimental results have been obtained in LHD plasmas heated by tangential neutral beam injection: (1) observation of core-localized TAEs having odd as well as even parity, (2) eigenmode transition of the core-localized TAE to global AEs (GAEs), which phenomenon is very similar to that in a reversed shear tokamak, (3) observation of HAEs of which the frequency is about eight times higher than the TAE gap frequency, (4) enhanced radial transport/loss of energetic ions caused by bursting TAEs in a relatively high beta regime, and (5) seed formation of internal transport barriers induced by TAE-induced energetic ion transport. These results will be important and interesting information for AE physics in toroidal plasmas

  8. Disulfide-stabilized Helical Hairpin Structure and Activity of a Novel Antifungal Peptide EcAMP1 from Seeds of Barnyard Grass (Echinochloa crus-galli)*

    Science.gov (United States)

    Nolde, Svetlana B.; Vassilevski, Alexander A.; Rogozhin, Eugene A.; Barinov, Nikolay A.; Balashova, Tamara A.; Samsonova, Olga V.; Baranov, Yuri V.; Feofanov, Alexey V.; Egorov, Tsezi A.; Arseniev, Alexander S.; Grishin, Eugene V.

    2011-01-01

    This study presents purification, activity characterization, and 1H NMR study of the novel antifungal peptide EcAMP1 from kernels of barnyard grass Echinochloa crus-galli. The peptide adopts a disulfide-stabilized α-helical hairpin structure in aqueous solution and thus represents a novel fold among naturally occurring antimicrobial peptides. Micromolar concentrations of EcAMP1 were shown to inhibit growth of several fungal phytopathogens. Confocal microscopy revealed intensive EcAMP1 binding to the surface of fungal conidia followed by internalization and accumulation in the cytoplasm without disturbance of membrane integrity. Close spatial structure similarity between EcAMP1, the trypsin inhibitor VhTI from seeds of Veronica hederifolia, and some scorpion and cone snail toxins suggests natural elaboration of different functions on a common fold. PMID:21561864

  9. Disulfide-stabilized helical hairpin structure and activity of a novel antifungal peptide EcAMP1 from seeds of barnyard grass (Echinochloa crus-galli).

    Science.gov (United States)

    Nolde, Svetlana B; Vassilevski, Alexander A; Rogozhin, Eugene A; Barinov, Nikolay A; Balashova, Tamara A; Samsonova, Olga V; Baranov, Yuri V; Feofanov, Alexey V; Egorov, Tsezi A; Arseniev, Alexander S; Grishin, Eugene V

    2011-07-15

    This study presents purification, activity characterization, and (1)H NMR study of the novel antifungal peptide EcAMP1 from kernels of barnyard grass Echinochloa crus-galli. The peptide adopts a disulfide-stabilized α-helical hairpin structure in aqueous solution and thus represents a novel fold among naturally occurring antimicrobial peptides. Micromolar concentrations of EcAMP1 were shown to inhibit growth of several fungal phytopathogens. Confocal microscopy revealed intensive EcAMP1 binding to the surface of fungal conidia followed by internalization and accumulation in the cytoplasm without disturbance of membrane integrity. Close spatial structure similarity between EcAMP1, the trypsin inhibitor VhTI from seeds of Veronica hederifolia, and some scorpion and cone snail toxins suggests natural elaboration of different functions on a common fold.

  10. Seismic safety of building structures of NPP Kozloduy III

    International Nuclear Information System (INIS)

    Varbanov, G.I.; Kostov, M.K.; Stefanov, D.D.; Kaneva, A.D.

    2005-01-01

    In the proposed paper is presented a general summary of the analyses carried out to evaluate the dynamic behavior and to assess the seismic safety of some safety related building structures of NPP Kozloduy. The design seismic loads for the site of Kozloduy NPP has been reevaluated and increased during and after the construction of investigated Units 5 and 6. Deterministic and probabilistic approaches are applied to assess the seismic vulnerability of the investigated structures, taking into account the newly defined seismic excitations. The presented results show sufficient seismic safety for the studied critical structures and good efficiency of the seismic upgrading. The applicability of the investigated structures at sites with some higher seismic activities is discussed. The presented study is dealing mainly with the civil structures of the Reactor building, Turbine hall, Diesel Generator Station and Water Intake Structure. (authors)

  11. ICRF heating on helical devices

    International Nuclear Information System (INIS)

    Rasmussen, D.A.; Lyon, J.F.; Hoffman, D.J.; Murakami, M.; England, A.C.; Wilgen, J.B.; Jaeger, E.F.; Wang, C.; Batchelor, D.B.

    1995-01-01

    Ion cyclotron range of frequency (ICRF) heating is currently in use on CHS and W7-AS and is a major element of the heating planned for steady state helical devices. In helical devices, the lack of a toroidal current eliminates both disruptions and the need for ICRF current drive, simplifying the design of antenna structures as compared to tokamak applications. However the survivability of plasma facing components and steady state cooling issues are directly applicable to tokamak devices. Results from LHD steady state experiments should be available on a time scale to strongly influence the next generation of steady state tokamak experiments. The helical plasma geometry provides challenges not faced with tokamak ICRF heating, including the potential for enhanced fast ion losses, impurity accumulation, limited access for antenna structures, and open magnetic field lines in the plasma edge. The present results and near term plans provide the basis for steady state ICRF heating of larger helical devices. An approach which includes direct electron, mode conversion, ion minority and ion Bernstein wave heating addresses these issues

  12. ICRF heating on helical devices

    International Nuclear Information System (INIS)

    Rasmussen, D.A.; Lyon, J.F.; Hoffman, D.J.

    1995-01-01

    Ion cyclotron range of frequency (ICRF) heating is currently in use on CHS and W7AS and is a major element of the heating planned for steady state helical devices. In helical devices, the lack of a toroidal current eliminates both disruptions and the need for ICRF current drive, simplifying the design of antenna structures as compared to tokamak applications. However the survivability of plasma facing components and steady state cooling issues are directly applicable to tokamak devices. Results from LHD steady state experiments should be available on a time scale to strongly influence the next generation of steady state tokamak experiments. The helical plasma geometry provides challenges not faced with tokamak ICRF heating, including the potential for enhanced fast ion losses, impurity accumulation, limited access for antenna structures, and open magnetic field lines in the plasma edge. The present results and near term plans provide the basis for steady state ICRF heating of larger helical devices. An approach which includes direct electron, mode conversion, ion minority and ion Bernstein wave heating addresses these issues

  13. RNA polymerase III transcription - regulated by chromatin structure and regulator of nuclear chromatin organization.

    Science.gov (United States)

    Pascali, Chiara; Teichmann, Martin

    2013-01-01

    RNA polymerase III (Pol III) transcription is regulated by modifications of the chromatin. DNA methylation and post-translational modifications of histones, such as acetylation, phosphorylation and methylation have been linked to Pol III transcriptional activity. In addition to being regulated by modifications of DNA and histones, Pol III genes and its transcription factors have been implicated in the organization of nuclear chromatin in several organisms. In yeast, the ability of the Pol III transcription system to contribute to nuclear organization seems to be dependent on direct interactions of Pol III genes and/or its transcription factors TFIIIC and TFIIIB with the structural maintenance of chromatin (SMC) protein-containing complexes cohesin and condensin. In human cells, Pol III genes and transcription factors have also been shown to colocalize with cohesin and the transcription regulator and genome organizer CCCTC-binding factor (CTCF). Furthermore, chromosomal sites have been identified in yeast and humans that are bound by partial Pol III machineries (extra TFIIIC sites - ETC; chromosome organizing clamps - COC). These ETCs/COC as well as Pol III genes possess the ability to act as boundary elements that restrict spreading of heterochromatin.

  14. Modification of the magnetic field structure of high-beta plasmas with a perturbation field in the Large Helical Device

    International Nuclear Information System (INIS)

    Sakakibara, S; Suzuki, Y; Narushima, Y; Watanabe, K Y; Ohdachi, S; Ida, K; Yoshinuma, M; Narihara, K; Yamada, I; Tanaka, K; Tokuzawa, T; Yamada, H; Takemura, Y

    2013-01-01

    The effect of resonant magnetic perturbation (RMP) on MHD characteristics is investigated in high-beta plasmas of the Large Helical Device. The ramp-up and static m/n = 1/1 RMP field are applied in medium- (∼2%) and high- (∼4%) beta plasmas in order to find beta dependences of mode penetration, MHD activities and confinement. The results show that the threshold of mode penetration linearly increases with the beta value and/or plasma collisionality. The threshold of mode penetration in the RMP ramp-up experiments is roughly consistent with the static RMP case. The beta value gradually decreases with the RMP field strength before mode penetration, which is caused by a reduction in the pressure inside the ι/2π = 1 resonance. The width of the magnetic island after the penetration becomes larger than the given RMP field, and it is further enhanced by the increment of the beta value. (paper)

  15. 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

  16. Molecular and electronic structure of thin films of protoporphyrin(IX)Fe(III)Cl

    Science.gov (United States)

    Snyder, Shelly R.; White, Henry S.

    1991-11-01

    Electrochemical, scanning tunneling microscopy (STM), and tunneling spectroscopy studies of the molecular and electronic properties of thin films of protoporphyrin(IX)Fe(III)Cl (abbreviated as PP(IX)Fe(III)Cl) on highly oriented pyrolytic graphite (HOPG) electrodes are reported. PP(IX)Fe(III)Cl films are prepared by two different methods: (1) adsorption, yielding an electrochemically-active film, and (2) irreversible electrooxidative polymerization, yielding an electrochemically-inactive film. STM images, in conjunction with electro-chemical results, indicate that adsorption of PP(IX)Fe(III)Cl from aqueous solutions onto freshly cleaved HOPG results in a film comprised of molecular aggregates. In contrast, films prepared by irreversible electrooxidative polymerization of PP(IX)Fe(III)Cl have a denser, highly structured morphology, including what appear to be small pinholes (approx. 50A diameter) in an otherwise continuous film.

  17. Spectroelectrochemical insights into structural and redox properties of immobilized endonuclease III and its catalytically inactive mutant

    Science.gov (United States)

    Moe, Elin; Rollo, Filipe; Silveira, Célia M.; Sezer, Murat; Hildebrandt, Peter; Todorovic, Smilja

    2018-01-01

    Endonuclease III is a Fe-S containing bifunctional DNA glycosylase which is involved in the repair of oxidation damaged DNA. Here we employ surface enhanced IR spectroelectrochemistry and electrochemistry to study the enzyme from the highly radiation- and desiccation-resistant bacterium Deinococcus radiodurans (DrEndoIII2). The experiments are designed to shed more light onto specific parameters that are currently proposed to govern damage search and recognition by endonucleases III. We demonstrate that electrostatic interactions required for the redox activation of DrEndoIII2 may result in high electric fields that alter its structural and thermodynamic properties. Analysis of inactive DrEndoIII2 (K132A/D150A double mutant) interacting with undamaged DNA, and the active enzyme interacting with damaged DNA also indicate that the electron transfer is modulated by subtle differences in the protein-DNA complex.

  18. Helicity and Filament Channels? The Straight Twist!

    Science.gov (United States)

    Antiochos, Spiro K.

    2010-01-01

    One of the most important and most puzzling features of the coronal magnetic field is that it appears to have smooth magnetic structure with little evidence for non-potentiality except at special locations, photospheric polarity inversions lines where the non-potentiality is observed as a filament channel. This characteristic feature of the closed-field corona is highly unexpected given that photospheric motions continuously tangle its magnetic field. Although reconnection can eliminate some of the injected structure, it cannot destroy the helicity, which should build up to produce observable complexity. We propose that an inverse cascade process transports the injected helicity from the interior of closed flux regions to their boundaries, polarity inversion lines, creating filament channels. We describe how the helicity is injected and transported and calculate the relevant rates. We argue that one process, helicity transport, can explain both the observed lack and presence of structure in the coronal magnetic field.

  19. Polymorphic transformation of helical flagella of bacteria

    Science.gov (United States)

    Lim, Sookkyung; Howard Berg Collaboration; William Ko Collaboration; Yongsam Kim Collaboration; Wanho Lee Collaboration; Charles Peskin Collaboration

    2016-11-01

    Bacteria such as E. coli swim in an aqueous environment by utilizing the rotation of flagellar motors and alternate two modes of motility, runs and tumbles. Runs are steady forward swimming driven by bundles of flagellar filaments whose motors are turning CCW; tumbles involve a reorientation of the direction of swimming triggered by motor reversals. During tumbling, the helical flagellum undergoes polymorphic transformations, which is a local change in helical pitch, helical radius, and handedness. In this work, we investigate the underlying mechanism of structural conformation and how this polymorphic transition plays a role in bacterial swimming. National Science Foundation.

  20. Structure of Alpha Virginis. III. The pulsation characteristics

    International Nuclear Information System (INIS)

    Odell, A.P.

    1980-01-01

    Stellar structure models which were generated to match the photometric and binary properties of the B1.5 IV star Spica (α Vir) are analyzed for pulsation characteristics. The pulsation computations were linear and adiabatic and included both radial and nonradial (l=2) motions. Three sets of models were tested: normal evolution using Cox-Steward opacities, normal evolution using opacities increased substantially over Cox-Stewart, and evolution models using Cox-Stewart opacities but with a nonshrinking convective core

  1. Applicability of WaveWatch-III wave model to fatigue assessment of offshore floating structures

    NARCIS (Netherlands)

    Zou, T.; Kaminski, M.L.

    2016-01-01

    In design and operation of floating offshore structures, one has to avoid fatigue failures caused by action of ocean waves. The aim of this paper is to investigate the applicability of WaveWatch-III wave model to fatigue assessment of offshore floating structures. The applicability was investigated

  2. 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.

  3. Fabrication and structural studies of opal-III nitride nanocomposites

    Science.gov (United States)

    Davydov, V. Yu; Golubev, V. G.; Kartenko, N. F.; Kurdyukov, D. A.; Pevtsov, A. B.; Sharenkova, N. V.; Brogueira, P.; Schwarz, R.

    2000-12-01

    In this paper, regular three-dimensional systems of GaN, InN and InGaN nanoclusters have been fabricated for the first time in a void sublattice of artificial opal. The opal consisted of 220 nm diameter close packed amorphous silica spheres and had a regular sublattice of voids accessible to filling by other substances. GaN, InN and InGaN were synthesized directly in the opal voids from precursors such as metal salts and nitrogen hydrides. The composites' structures have been characterized using x-ray diffraction, Raman spectroscopy, atomic force microscopy and optical measurements.

  4. 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

  5. Helical Antimicrobial Sulfono- {gamma} -AApeptides

    Energy Technology Data Exchange (ETDEWEB)

    Li, Yaqiong; Wu, Haifan; Teng, Peng; Bai, Ge; Lin, Xiaoyang; Zuo, Xiaobing; Cao, Chuanhai; Cai, Jianfeng

    2015-06-11

    Host-defense peptides (HDPs) such as magainin 2 have emerged as potential therapeutic agents combating antibiotic resistance. Inspired by their structures and mechanism of action, herein we report the fi rst example of antimicrobial helical sulfono- γ - AApeptide foldamers. The lead molecule displays broad-spectrum and potent antimicrobial activity against multi-drug-resistant Gram- positive and Gram-negative bacterial pathogens. Time-kill studies and fl uorescence microscopy suggest that sulfono- γ -AApeptides eradicate bacteria by taking a mode of action analogous to that of HDPs. Clear structure - function relationships exist in the studied sequences. Longer sequences, presumably adopting more-de fi ned helical structures, are more potent than shorter ones. Interestingly, the sequence with less helical propensity in solution could be more selective than the stronger helix-forming sequences. Moreover, this class of antimicrobial agents are resistant to proteolytic degradation. These results may lead to the development of a new class of antimicrobial foldamers combating emerging antibiotic-resistant pathogens.

  6. Use of a Novel Two Color PALM Method to Examine Structural Properties of Drp1 Helical Rings during Mammalian Mitochondrial Fission In Situ

    Science.gov (United States)

    Rosenbloom, Alyssa Blair

    In this thesis, we accomplish two goals: 1) we develop a novel two color photoactivatable light microscopy (PALM) method for imaging in mammalian cells and 2) we explore our original biological question and discern the structural properties of the Drp1 helical ring during fission. We established that mitochondrial membranes can be distinguished with the available photoactivatable fluorescent protein mEos2. However, we were not able to use any of the published photoactivatable and photoswitchable green fluorescent proteins, predominantly because of an inability to identify individual fluorescent events due to rapidity of the photoswitiching. Based on published crystal structures, we created novel Dronpa variants with increasing steric hindrance around the chromophore, likely partially inhibiting the isomerization. We replaced Val157 with isoleucine, leucine, or phenyalanine. DronpaV157F showed no fluorescence and was discarded. DronpaV157I and DronpaV157L showed photoswitchable green fluorescence, with individual fluorescent events that were more easily discerned. DronpaV157L in particular had bright fluorescent events that were well separated when imaged in mammalian cells at 20 Hz. We named this new variant rsKame. Using PALM we successfully imaged rsKame expressed and localized to the mammalian mitochondrial inner membrane. With the novel photoswitchable fluorescent protein, rsKame, available, we returned to the development of a novel two color PALM method. We chose PAmCherry1 as the partner for rsKame since PAmCherry1 has distinct and well separated excitation/emission spectra from rsKame and is not activated by low 405 nm laser power density. We first imaged rsKame with 405 nm activation at (0.61 mW/mm2) and 488 nm activation/excitation (5.87 W/mm 2) to completion. We then imaged PAmCherry1 with increasing 405 nm activation (0.6-6.0 W/mm2) and 561 nm excitation (22 W/mm 2). With the novel PALM imaging method, we labeled the inner and outer mitochondrial

  7. 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.

  8. Helical magnetized wiggler for synchrotron radiation laser

    International Nuclear Information System (INIS)

    Wang Mei; Park, S.Y.; Hirshfield, J.L.

    1999-01-01

    A helical magnetized iron wiggler has been built for a novel infrared synchrotron radiation laser (SRL) experiment. The wiggler consists of four periods of helical iron structure immersed in a solenoid field. This wiggler is to impart transverse velocity to a prebunched 6 MeV electron beam, and thus to obtain a desired high orbit pitch ratio for the SRL. Field tapering at beam entrance is considered and tested on a similar wiggler. Analytic and simulated characteristics of wigglers of this type are discussed and the performance of the fabricated wigglers is demonstrated experimentally. A 4.7 kG peak field was measured for a 6.4 mm air gap and a 5.4 cm wiggler period at a 20 kG solenoid field. The measured helical fields compare favorably with the analytical solution. This type of helical iron wigglers has the potential to be scaled to small periods with strong field amplitude

  9. Helical magnetized wiggler for synchrotron radiation laser

    CERN Document Server

    Wang Mei; Hirshfield, J L

    1999-01-01

    A helical magnetized iron wiggler has been built for a novel infrared synchrotron radiation laser (SRL) experiment. The wiggler consists of four periods of helical iron structure immersed in a solenoid field. This wiggler is to impart transverse velocity to a prebunched 6 MeV electron beam, and thus to obtain a desired high orbit pitch ratio for the SRL. Field tapering at beam entrance is considered and tested on a similar wiggler. Analytic and simulated characteristics of wigglers of this type are discussed and the performance of the fabricated wigglers is demonstrated experimentally. A 4.7 kG peak field was measured for a 6.4 mm air gap and a 5.4 cm wiggler period at a 20 kG solenoid field. The measured helical fields compare favorably with the analytical solution. This type of helical iron wigglers has the potential to be scaled to small periods with strong field amplitude.

  10. A note on helicity

    International Nuclear Information System (INIS)

    Bialynicki-Birula, I.; Newmann, E.T.; Porter, J.; Winicour, J.; Lukacs, B.; Perjes, Z.; Sebestyen, A.

    1981-03-01

    The authors give a formal definition of the helicity operator for integral spin fields, which does not involve their momentum-space decomposition. The discussion is based upon a representation of the Pauli-Lubanski operator in terms of the action on tensor fields by the Killing vectors associated with the generators of the Poincare group. This leads to an identification of the helicity operator with the duality operator defined by the space-time alternating tensor. Helicity eigenstates then correspond to self-dual or anti-self-dual fields, in agreement with usage implicit in the literature. In addiition, the relationship between helicity eigenstates which are intrinsically non-classical, and states of right or left circular polarization in classical electrodynamics are discussed. (author)

  11. Unraveling the Mystery of the Blue Fog: Structure, Properties, and Applications of Amorphous Blue Phase III.

    Science.gov (United States)

    Gandhi, Sahil Sandesh; Chien, Liang-Chy

    2017-12-01

    The amorphous blue phase III of cholesteric liquid crystals, also known as the "blue fog," are among the rising stars in materials science that can potentially be used to develop next-generation displays with the ability to compete toe-to-toe with disruptive technologies like organic light-emitting diodes. The structure and properties of the practically unobservable blue phase III have eluded scientists for more than a century since it was discovered. This progress report reviews the developments in this field from both fundamental and applied research perspectives. The first part of this progress report gives an overview of the 130-years-long scientific tour-de-force that very recently resulted in the revelation of the mysterious structure of blue phase III. The second part reviews progress made in the past decade in developing electrooptical, optical, and photonic devices based on blue phase III. The strong and weak aspects of the development of these devices are underlined and criticized, respectively. The third- and-final part proposes ideas for further improvement in blue phase III technology to make it feasible for commercialization and widespread use. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Biaxial and antiferroelectric structure of the orthogonal smectic phase of a bent-shaped molecule and helical structure in a chiral mixture system

    Science.gov (United States)

    Kang, Sungmin; Nguyen, Ha; Nakajima, Shunpei; Tokita, Masatoshi; Watanabe, Junji

    2013-05-01

    We examined the biaxial and antiferroelectric properties in the Smectic-APA (Sm-APA) phase of bent-shaped DC-S-8. The biaxiality, which results from the existence of a secondary director, was well established from birefringence observations in the homeotropically aligned Sm-APA. By entering into Sm-APA phase, the birefringence (Δn, difference between two refractive indices of short axes) continuously increased from 0 to 0.02 with decreasing temperature. The antiferroelectric switching and second harmonic generation (SHG) activity on the field-on state were also observed in the Sm-APA phase, and the evaluated spontaneous polarization (PS) value strongly depended on temperature. The temperature dependence of Δn and PS resembles each other and follows Haller's approximation, showing that the biaxiality is due to polar packing in which the molecules are preferentially packed with their bent direction arranged in the same direction, and that the phase transition of Sm-APA to Sm-A is second order. The biaxiality was further examined in chiral Sm-APA*. Doping with chiral components induced the helical twisting of the secondary director in the Sm-APA* phase, which was confirmed by observing the reflection of the circular dichroism (CD) bands in the homeotropically aligned cell. The helical pitch of Sm-APA* is tunable in the range of 300-700 nm wavelength with a variation in the chiral content of 5 to 10 weight (wt)%.

  13. Cyanide-bridged Fe(III)-Mn(III) bimetallic complexes with dimeric and chain structures constructed from a newly made mer-Fe tricyanide: structures and magnetic properties.

    Science.gov (United States)

    Kim, Jae Il; Kwak, Hyun Young; Yoon, Jung Hee; Ryu, Dae Won; Yoo, In Young; Yang, Namgeun; Cho, Beong Ki; Park, Je-Geun; Lee, Hyosug; Hong, Chang Seop

    2009-04-06

    Four cyanide-linked Fe(III)-Mn(III) complexes were prepared by reacting Mn Schiff bases with a new molecular precursor (PPh(4))[Fe(qcq)(CN)(3)] [1; qcq = 8-(2-quinolinecarboxamido)quinoline anion]. They include a dimeric molecule, [Fe(qcq)(CN)(3)][Mn(3-MeOsalen)(H(2)O)] x 2 H(2)O [2 x 2 H(2)O; 3-MeOsalen = N,N'-ethylenebis(3-methoxysalicylideneiminato) dianion], and three 1D zigzag chains, [Fe(qcq)(CN)(3)][Mn(5-Clsalen)] x 3 H(2)O [3 x 2 MeOH; 5-Clsalen = N,N'-ethylenebis(5-chlorosalicylideneiminato) dianion], [Fe(qcq)(CN)(3)][Mn(5-Brsalen)] x 2 MeOH [4 x 2 MeOH; 5-Brsalen = N,N'-ethylenebis(5-bromosalicylideneiminato) dianion], and Fe(qcq)(CN)(3)][Mn(salen)].MeCN x H(2)O [5 x MeCN; salen = N,N'-ethylenebis(salicylideneiminato) dianion]. The complexes consist of extensive hydrogen bonding and pi-pi stacking interactions, generating multidimensional structures. Magnetic studies demonstrate that antiferromagnetic couplings are operative between Fe(III) and Mn(III) centers bridged by cyanide ligands. On the basis of an infinite chain model, magnetic coupling parameters of 2-5 range from -9.3 to -14.1 cm(-1). A long-range order is observed at 2.3 K for 3 and 2.2 K for 4, while compound 5 shows spin glass behavior possibly coupled with magnetic ordering.

  14. Enhanced non-radiative energy transfer in hybrid III-nitride structures

    International Nuclear Information System (INIS)

    Smith, R. M.; Athanasiou, M.; Bai, J.; Liu, B.; Wang, T.

    2015-01-01

    The effect of surface states has been investigated in hybrid organic/inorganic white light emitting structures that employ high efficiency, nearfield non-radiative energy transfer (NRET) coupling. The structures utilize blue emitting InGaN/GaN multiple quantum well (MQW) nanorod arrays to minimize the separation with a yellow emitting F8BT coating. Surface states due to the exposed III-nitride surfaces of the nanostructures are found to reduce the NRET coupling rate. The surface states are passivated by deposition of a silicon nitride layer on the III-nitride nanorod surface leading to reduced surface recombination. A low thickness surface passivation is shown to increase the NRET coupling rate by 4 times compared to an un-passivated hybrid structure. A model is proposed to explain the increased NRET rate for the passivated hybrid structures based on the reduction in surface electron depletion of the passivated InGaN/GaN MQW nanorods surfaces

  15. Helical CT defecography

    International Nuclear Information System (INIS)

    Ferrando, R.; Fiorini, G.; Beghello, A.; Cicio, G.R.; Derchi, L.E.; Consigliere, M.; Resasco, M.; Tornago, S.

    1999-01-01

    The purpose of this work is to investigate the possible role of Helical CT defecography in pelvic floor disorders by comparing the results of the investigations with those of conventional defecography. The series analyzed consisted of 90 patients, namely 62 women and 28 men, ranging in age 24-82 years. They were all submitted to conventional defecography, and 18 questionable cases were also studied with Helical CT defecography. The conventional examination was performed during the 4 standard phases of resting, squeezing, Valsalva and straining; it is used a remote-control unit. The parameters for Helical CT defecography were: 5 mm beam collimation, pitch 2, 120 KV, 250 m As and 18-20 degrees gantry inclination to acquire coronal images of the pelvic floor. The rectal ampulla was distended with a bolus of 300 mL nonionic iodinated contrast agent (dilution: 3g/cc). The patient wore a napkin and was seated on the table, except for those who could not hold the position and were thus examined supine. Twenty-second helical scans were performed at rest and during evacuation; multiplanar reconstructions were obtained especially on the sagittal plane for comparison with conventional defecographic images. Coronal Helical CT defecography images permitted to map the perineal floor muscles, while sagittal reconstructions provided information on the ampulla and the levator ani. To conclude, Helical CT defecography performed well in study of pelvic floor disorders and can follow conventional defecography especially in questionable cases [it

  16. Structure and Magnetic Properties of a Dodecanuclear Twisted-Ring Iron(III) Cluster.

    Science.gov (United States)

    Caneschi, Andrea; Cornia, Andrea; Fabretti, Antonio C; Gatteschi, Dante

    1999-05-03

    An unprecedented nonplanar structure characterizes the complex [Fe(OCH 3 ) 2 (dbm)] 12 (on the left in the picture), which contains the largest cyclic ferric cluster yet reported with chemically equivalent bridging units. It is made up of twelve high-spin, antiferromagnetically coupled iron(III) centers and neatly reacts with Na I or Li I templates in organic solution to give hexairon(III) coronates (right). Fe=•, O=○, NaI or LiI=• Hdbm=dibenzoylmethane. © 1999 WILEY-VCH Verlag GmbH, Weinheim, Fed. Rep. of Germany.

  17. Structure of a fibronectin type III-like module from Clostridium thermocellum

    International Nuclear Information System (INIS)

    Alahuhta, Markus; Xu, Qi; Brunecky, Roman; Adney, William S.; Ding, Shi-You; Himmel, Michael E.; Lunin, Vladimir V.

    2010-01-01

    The 1.6 Å resolution structure of a fibronectin type III-like module from Clostridium thermocellum with two molecules in the asymmetric unit is reported. The 1.6 Å resolution structure of a fibronectin type III-like module from Clostridium thermocellum with two molecules in the asymmetric unit is reported. The crystals used for data collection belonged to space group P2 1 2 1 2 1 , with unit-cell parameters a = 35.43, b = 45.73, c = 107.72 Å, and the structure was refined to an R factor of 0.166. Structural comparisons found over 800 similar structures in the Protein Data Bank. The broad range of different proteins or protein domains with high structural similarity makes it especially demanding to classify these proteins. Previous studies of fibronectin type III-like modules have indicated that they might function as ligand-binding modules, as a compact form of peptide linkers or spacers between other domains, as cellulose-disrupting modules or as proteins that help large enzyme complexes remain soluble

  18. Fine structure near the starting frequency of solar type III radio bursts

    Energy Technology Data Exchange (ETDEWEB)

    Benz, A.O.; Zlobec, P.; Jaeggi, M.

    1982-06-01

    We have systematically analyzed the period in time and frequency adjacent to the beginning of type III bursts digitally recorded at Bleien during the second half of 1980. A surprisingly high percentage (10%, possibly more than 20%) of the type III bursts show fine structure in the form of narrow-banded spikes of 0.05 s and less duration, which form clusters of relatively large bandwidth. These spikes are not totally polarized (contrary to claims in the literature) and they are uniformly distributed over the disk. Individual spikes often show highly variable polarization, which may even change sense. The average degree of polarization of the clouds has a wider distribution than that of the associated type III bursts, but generally the same sign. Spikes are considerably different from type I bursts.

  19. Water-stable helical structure of tertiary amides of bicyclic β-amino acid bearing 7-azabicyclo[2.2.1]heptane. Full control of amide cis-trans equilibrium by bridgehead substitution.

    Science.gov (United States)

    Hosoya, Masahiro; Otani, Yuko; Kawahata, Masatoshi; Yamaguchi, Kentaro; Ohwada, Tomohiko

    2010-10-27

    Helical structures of oligomers of non-natural β-amino acids are significantly stabilized by intramolecular hydrogen bonding between main-chain amide moieties in many cases, but the structures are generally susceptible to the environment; that is, helices may unfold in protic solvents such as water. For the generation of non-hydrogen-bonded ordered structures of amides (tertiary amides in most cases), control of cis-trans isomerization is crucial, even though there is only a small sterical difference with respect to cis and trans orientations. We have established methods for synthesis of conformationally constrained β-proline mimics, that is, bridgehead-substituted 7-azabicyclo[2.2.1]heptane-2-endo-carboxylic acids. Our crystallographic, 1D- and 2D-NMR, and CD spectroscopic studies in solution revealed that a bridgehead methoxymethyl substituent completely biased the cis-trans equilibrium to the cis-amide structure along the main chain, and helical structures based on the cis-amide linkage were generated independently of the number of residues, from the minimalist dimer through the tetramer, hexamer, and up to the octamer, and irrespective of the solvent (e.g., water, alcohol, halogenated solvents, and cyclohexane). Generality of the control of the amide equilibrium by bridgehead substitution was also examined.

  20. The dominant role of side chains in supramolecular double helical organisation in synthetic tripeptides

    Science.gov (United States)

    Sharma, Ankita; Tiwari, Priyanka; Dutt Konar, Anita

    2018-06-01

    Peptide self-assembled nanostructures have attracted attention recently owing to their promising applications in diversified avenues. To validate the importance of sidechains in supramolecular architectural stabilization, herein this report describes the self-assembly propensities involving weak interactions in a series of model tripeptides Boc-Xaa-Aib-Yaa-OMe I-IV, (where Xaa = 4-F-Phe/NMeSer/Ile & Yaa = Tyr in peptide I-III respectively and Xaa = 4-F-Phe & Yaa = Ile in peptide IV) differing in terminal side chains. The solid state structural analysis reveals that tripeptide (I) displays supramolecular preference for double helical architecture. However, when slight modification has been introduced in the N-terminal side chains disfavour the double helical organisation (Peptide II and III). Indeed the peptides display sheet like ensemble within the framework. Besides replacement of C-terminal Tyr by Ile in peptide I even do not promote the architecture, emphasizing the dominant role of balance of side chains in stabilizing double helical organisation. The CD measurements, concentration dependant studies, NMR titrations and ROESY spectra are well in agreement with the solid state conformational investigation. Moreover the morphological experiments utilizing FE-SEM, support the heterogeneity present in the peptides. Thus this work may not only hold future promise in understanding the structure and function of neurodegenerative diseases but also assist in rational design of protein modification in biologically active peptides.

  1. Production of fine structures in type III solar radio bursts due to turbulent density profiles

    International Nuclear Information System (INIS)

    Loi, Shyeh Tjing; Cairns, Iver H.; Li, Bo

    2014-01-01

    Magnetic reconnection events in the corona release energetic electron beams along open field lines, and the beams generate radio emission at multiples of the electron plasma frequency f p to produce type III solar radio bursts. Type III bursts often exhibit irregularities in the form of flux modulations with frequency and/or local temporal advances and delays, and a type IIIb burst represents the extreme case where a type III burst is fragmented into a chain of narrowband features called striae. Remote and in situ spacecraft measurements have shown that density turbulence is ubiquitous in the corona and solar wind, and often exhibits a Kolmogorov power spectrum. In this work, we numerically investigate the effects of one-dimensional macroscopic density turbulence (along the beam direction) on the behavior of type III bursts, and find that this turbulence produces stria-like fine structures in the dynamic spectra of both f p and 2 f p radiation. Spectral and temporal fine structures in the predicted type III emission are produced by variations in the scattering path lengths and group speeds of radio emission, and in the locations and sizes of emitting volumes. Moderate turbulence levels yield flux enhancements with much broader half-power bandwidths in f p than 2 f p emission, possibly explaining the often observed type IIIb-III harmonic pairs as being where intensifications in 2 f p radiation are not resolved observationally. Larger turbulence levels producing trough-peak regions in the plasma density profile may lead to broader, resolvable intensifications in 2 f p radiation, which may account for the type IIIb-IIIb pairs that are sometimes observed.

  2. Stable single helical C- and I-chains inside single-walled carbon nanotubes

    International Nuclear Information System (INIS)

    Yao Z; Li Y; Jing X D; Meng F S; Zhao X; Li J H; Qiu Z Y; Yuan Q; Wang W X; Bi L; Liu H; Zhang Y P; Liu C J; Zheng S P; Liu B B

    2016-01-01

    The helicity of stable single helical carbon chains and iodine chains inside single-walled carbon nanotubes (SWCNTs) is studied by calculating the systematic van der Waals interaction energy. The results show that the optimal helical radius increases linearly with increasing tube radius, which produces a constant separation between the chain structure and the tube wall. The helical angle exhibits a ladder-like decrease with increasing tube radius, indicating that a large tube can produce a small helicity in the helical structures. (paper)

  3. Modification of the Structure of Low-Carbon Pipe Steel by Helical Rolling, and the Increase in Its Strength and Cold Resistance

    Science.gov (United States)

    Derevyagina, L. S.; Gordienko, A. I.; Pochivalov, Yu. I.; Smirnova, A. S.

    2018-01-01

    The paper reports the investigation results on the microstructure and mechanical properties of low-carbon pipe steel after helical rolling. The processing of the steel leads to the refinement of ferritic grains from 12 (for the coarse-grained state) to 5 μm, to the strengthening of ferrite by carbide particles, a decrease in the total fraction of perlite grains, a more uniform alternation of ferrite and perlite, and the formation of regions with bainitic structure. The mechanical properties of the steel have been determined in the conditions of static and dynamic loading in the range of test temperatures from +20 to-70°C. As a result of processing, the ultimate tensile strength increases (from 650 to 770 MPa at a rolling temperature from 920°C) and the viscoplastic properties at negative temperatures are improved significantly. The ductile-brittle transition temperature of the rolled steel decreases from-32 to-55°C and the impact toughness at the test temperature-40°C increases eight times compared to the initial state of the steel.

  4. Coaxial triple-layered versus helical Be{sub 6}B{sub 11}{sup -} clusters. Dual structural fluxionality and multifold aromaticity

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Jin-Chang [Institute of Materials Science and Department of Chemistry, Xinzhou Teachers University, Shanxi (China); Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan (China); Feng, Lin-Yan; Wang, Ying-Jin; Zhai, Hua-Jin [Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan (China); Jalife, Said; Vasquez-Espinal, Alejandro; Cabellos, Jose Luis; Pan, Sudip; Merino, Gabriel [Departamento de Fisica Aplicada, Centro de Investigacion y de Estudios Avanzados, Unidad Merida, km 6 Antigua carretera a Progreso, Merida, Yuc. (Mexico)

    2017-08-14

    Two low-lying structures are unveiled for the Be{sub 6}B{sub 11}{sup -} nanocluster system that are virtually isoenergetic. The first, triple-layered cluster has a peripheral B{sub 11} ring as central layer, being sandwiched by two Be{sub 3} rings in a coaxial fashion, albeit with no discernible interlayer Be-Be bonding. The B{sub 11} ring revolves like a flexible chain even at room temperature, gliding freely around the Be{sub 6} prism. At elevated temperatures (1000 K), the Be{sub 6} core itself also rotates; that is, two Be{sub 3} rings undergo relative rotation or twisting with respect to each other. Bonding analyses suggest four-fold (π and σ) aromaticity, offering a dilute and fluxional electron cloud that lubricates the dynamics. The second, helix-type cluster contains a B{sub 11} helical skeleton encompassing a distorted Be{sub 6} prism. It is chiral and is the first nanosystem with a boron helix. Molecular dynamics also shows that at high temperature the helix cluster readily converts into the triple-layered one. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  5. Conversion from mutual helicity to self-helicity observed with IRIS

    Science.gov (United States)

    Li, L. P.; Peter, H.; Chen, F.; Zhang, J.

    2014-10-01

    Context. In the upper atmosphere of the Sun observations show convincing evidence for crossing and twisted structures, which are interpreted as mutual helicity and self-helicity. Aims: We use observations with the new Interface Region Imaging Spectrograph (IRIS) to show the conversion of mutual helicity into self-helicity in coronal structures on the Sun. Methods: Using far UV spectra and slit-jaw images from IRIS and coronal images and magnetograms from SDO, we investigated the evolution of two crossing loops in an active region, in particular, the properties of the Si IV line profile in cool loops. Results: In the early stage two cool loops cross each other and accordingly have mutual helicity. The Doppler shifts in the loops indicate that they wind around each other. As a consequence, near the crossing point of the loops (interchange) reconnection sets in, which heats the plasma. This is consistent with the observed increase of the line width and of the appearance of the loops at higher temperatures. After this interaction, the two new loops run in parallel, and in one of them shows a clear spectral tilt of the Si IV line profile. This is indicative of a helical (twisting) motion, which is the same as to say that the loop has self-helicity. Conclusions: The high spatial and spectral resolution of IRIS allowed us to see the conversion of mutual helicity to self-helicity in the (interchange) reconnection of two loops. This is observational evidence for earlier theoretical speculations. Movie associated with Fig. 1 and Appendix A are available in electronic form at http://www.aanda.org

  6. Structural properties of III-V zinc-blende semiconductors under pressure

    International Nuclear Information System (INIS)

    Froyen, S.; Cohen, M.L.

    1983-01-01

    The pseudopotential method within the local-density approximation is used to investigate the static and structural properties of some III-V compound semiconductors. Comparisons of calculated total energies as a function of volume and structure yield information about solid-solid phase transformations. At high pressures the results indicate that several metallic structures are lower in energy than the zinc-blende structure. From our results the compounds (AlP, AlAs, GaP, and GaAs) can be divided into two classes. In the Ga compounds, we find a pressure-induced phase transformation to either rocksalt, β-Sn, or NiAs, whereas in the Al compounds rocksalt and NiAs are stabilized with respect to β-Sn. All structures except zinc blende are metallic. We discuss the electronic structure of each phase and show how it relates to structural stability

  7. Helicity, Reconnection, and Dynamo Effects

    International Nuclear Information System (INIS)

    Ji, Hantao

    1998-01-01

    The inter-relationships between magnetic helicity, magnetic reconnection, and dynamo effects are discussed. In laboratory experiments, where two plasmas are driven to merge, the helicity content of each plasma strongly affects the reconnection rate, as well as the shape of the diffusion region. Conversely, magnetic reconnection events also strongly affect the global helicity, resulting in efficient helicity cancellation (but not dissipation) during counter-helicity reconnection and a finite helicity increase or decrease (but less efficiently than dissipation of magnetic energy) during co-helicity reconnection. Close relationships also exist between magnetic helicity and dynamo effects. The turbulent electromotive force along the mean magnetic field (alpha-effect), due to either electrostatic turbulence or the electron diamagnetic effect, transports mean-field helicity across space without dissipation. This has been supported by direct measurements of helicity flux in a laboratory plasma. When the dynamo effect is driven by electromagnetic turbulence, helicity in the turbulent field is converted to mean-field helicity. In all cases, however, dynamo processes conserve total helicity except for a small battery effect, consistent with the observation that the helicity is approximately conserved during magnetic relaxation

  8. A structural role for the PHP domain in E. coli DNA polymerase III.

    Science.gov (United States)

    Barros, Tiago; Guenther, Joel; Kelch, Brian; Anaya, Jordan; Prabhakar, Arjun; O'Donnell, Mike; Kuriyan, John; Lamers, Meindert H

    2013-05-14

    In addition to the core catalytic machinery, bacterial replicative DNA polymerases contain a Polymerase and Histidinol Phosphatase (PHP) domain whose function is not entirely understood. The PHP domains of some bacterial replicases are active metal-dependent nucleases that may play a role in proofreading. In E. coli DNA polymerase III, however, the PHP domain has lost several metal-coordinating residues and is likely to be catalytically inactive. Genomic searches show that the loss of metal-coordinating residues in polymerase PHP domains is likely to have coevolved with the presence of a separate proofreading exonuclease that works with the polymerase. Although the E. coli Pol III PHP domain has lost metal-coordinating residues, the structure of the domain has been conserved to a remarkable degree when compared to that of metal-binding PHP domains. This is demonstrated by our ability to restore metal binding with only three point mutations, as confirmed by the metal-bound crystal structure of this mutant determined at 2.9 Å resolution. We also show that Pol III, a large multi-domain protein, unfolds cooperatively and that mutations in the degenerate metal-binding site of the PHP domain decrease the overall stability of Pol III and reduce its activity. While the presence of a PHP domain in replicative bacterial polymerases is strictly conserved, its ability to coordinate metals and to perform proofreading exonuclease activity is not, suggesting additional non-enzymatic roles for the domain. Our results show that the PHP domain is a major structural element in Pol III and its integrity modulates both the stability and activity of the polymerase.

  9. Can Cr( iii ) substitute for Al( iii ) in the structure of boehmite?

    Energy Technology Data Exchange (ETDEWEB)

    Chatterjee, Sayandev; Conroy, Michele A.; Smith, Frances N.; Jung, Hee-Joon; Wang, Zheming; Peterson, Reid A.; Huq, Ashfia; Burtt, David G.; Ilton, Eugene S.; Buck, Edgar C.

    2016-01-01

    The dissolution of boehmite is a technical issue for the Al industry because of its recalcitrant nature. In fact, a similar problem exists with boehmite in nuclear waste sludge at the Hanford site in eastern Washington State, USA. Dissolution of Al phases is required to reduce the waste loadings in the final borosilicate glass waste form. Although not the most common Al-bearing species in the sludge, boehmite may become a rate limiting step in the processing of the wastes. Hanford boehmite is an order of magnitude more resistant to dissolution in hot caustic solutions than expected from surface-normalized rates. We are exploring potential intrinsic and extrinsic effects that may limit boehmite reactivity; one clue comes from microstructural analyses that indicate an association of Cr with Al in the Hanford nuclear waste. Hence, in this first paper, we investigated the potential role of chromium on the reactivity of boehmite in caustic solution. An important finding was that irrespective of the synthesis pathway, amount of Cr(III), or the resultant morphology, there was no evidence for Cr incorporation in the bulk structure, in agreement with QM calculations. In fact, electron microscopic (EM) and spectroscopic analyses showed that Cr was enriched at the (101) edges of the boehmite. However, Cr had no measurable effect on the morphology during the synthesis step. In contrast, comparison of the morphologies of the synthetic Cr-doped and pure boehmite samples after exposure to caustic solutions provided evidence that Cr inhibited the corrosion. TEM showed that Cr was not homogeneously distributed at the surface. Consequently, Cr may have partially passivated the surface by blocking discrete energetic sites on the lateral surfaces of boehmite.

  10. Asymmetric ring structure of Vps4 required for ESCRT-III disassembly

    Science.gov (United States)

    Caillat, Christophe; Macheboeuf, Pauline; Wu, Yuanfei; McCarthy, Andrew A.; Boeri-Erba, Elisabetta; Effantin, Gregory; Göttlinger, Heinrich G.; Weissenhorn, Winfried; Renesto, Patricia

    2015-12-01

    The vacuolar protein sorting 4 AAA-ATPase (Vps4) recycles endosomal sorting complexes required for transport (ESCRT-III) polymers from cellular membranes. Here we present a 3.6-Å X-ray structure of ring-shaped Vps4 from Metallosphera sedula (MsVps4), seen as an asymmetric pseudohexamer. Conserved key interface residues are shown to be important for MsVps4 assembly, ATPase activity in vitro, ESCRT-III disassembly in vitro and HIV-1 budding. ADP binding leads to conformational changes within the protomer, which might propagate within the ring structure. All ATP-binding sites are accessible and the pseudohexamer binds six ATP with micromolar affinity in vitro. In contrast, ADP occupies one high-affinity and five low-affinity binding sites in vitro, consistent with conformational asymmetry induced on ATP hydrolysis. The structure represents a snapshot of an assembled Vps4 conformation and provides insight into the molecular motions the ring structure undergoes in a concerted action to couple ATP hydrolysis to ESCRT-III substrate disassembly.

  11. Electron image reconstruction of helical protein assemblies

    International Nuclear Information System (INIS)

    Cremers, A.F.M.

    1980-01-01

    The analysis of projections of large ordered biological systems obtained by electron microscopy of negatively stained specimens is described. The biological structures amenable to this approach are constructed from a large number of identical protein molecules, which are arranged according to helical symmetry. Electron images of these structures generally contain sufficient information in order to calculate a three-dimensional density map. (Auth.)

  12. Helicity conservation under quantum reconnection of vortex rings.

    Science.gov (United States)

    Zuccher, Simone; Ricca, Renzo L

    2015-12-01

    Here we show that under quantum reconnection, simulated by using the three-dimensional Gross-Pitaevskii equation, self-helicity of a system of two interacting vortex rings remains conserved. By resolving the fine structure of the vortex cores, we demonstrate that the total length of the vortex system reaches a maximum at the reconnection time, while both writhe helicity and twist helicity remain separately unchanged throughout the process. Self-helicity is computed by two independent methods, and topological information is based on the extraction and analysis of geometric quantities such as writhe, total torsion, and intrinsic twist of the reconnecting vortex rings.

  13. Structural flexibility of the G alpha s alpha-helical domain in the beta2-adrenoceptor Gs complex

    DEFF Research Database (Denmark)

    Westfield, Gerwin H; Rasmussen, Søren Gøgsig Faarup; Su, Min

    2011-01-01

    The active-state complex between an agonist-bound receptor and a guanine nucleotide-free G protein represents the fundamental signaling assembly for the majority of hormone and neurotransmitter signaling. We applied single-particle electron microscopy (EM) analysis to examine the architecture...... of agonist-occupied β(2)-adrenoceptor (β(2)AR) in complex with the heterotrimeric G protein Gs (Gαsβγ). EM 2D averages and 3D reconstructions of the detergent-solubilized complex reveal an overall architecture that is in very good agreement with the crystal structure of the active-state ternary complex...

  14. Helical magnetic structure and the anomalous and topological Hall effects in epitaxial B20 Fe1 -yCoyGe films

    Science.gov (United States)

    Spencer, Charles S.; Gayles, Jacob; Porter, Nicholas A.; Sugimoto, Satoshi; Aslam, Zabeada; Kinane, Christian J.; Charlton, Timothy R.; Freimuth, Frank; Chadov, Stanislav; Langridge, Sean; Sinova, Jairo; Felser, Claudia; Blügel, Stefan; Mokrousov, Yuriy; Marrows, Christopher H.

    2018-06-01

    Epitaxial films of the B20-structure compound Fe1 -yCoyGe were grown by molecular beam epitaxy on Si (111) substrates. The magnetization varied smoothly from the bulklike values of one Bohr magneton per Fe atom for FeGe to zero for nonmagnetic CoGe. The chiral lattice structure leads to a Dzyaloshinskii-Moriya interaction (DMI), and the films' helical magnetic ground state was confirmed using polarized neutron reflectometry measurements. The pitch of the spin helix, measured by this method, varies with Co content y and diverges at y ˜0.45 . This indicates a zero crossing of the DMI, which we reproduced in calculations using first-principles methods. We also measured the longitudinal and Hall resistivity of our films as a function of magnetic field, temperature, and Co content y . The Hall resistivity is expected to contain contributions from the ordinary, anomalous, and topological Hall effects. Both the anomalous and topological Hall resistivities show peaks around y ˜0.5 . Our first-principles calculations show a peak in the topological Hall constant at this value of y , related to the strong spin polarization predicted for intermediate values of y . Our calculations predict half-metallicity for y =0.6 , consistent with the experimentally observed linear magnetoresistance at this composition, and potentially related to the other unusual transport properties for intermediate value of y . While it is possible to reconcile theory with experiment for the various Hall effects for FeGe, the large topological Hall resistivities for y ˜0.5 are much larger than expected when the very small emergent fields associated with the divergence in the DMI are taken into account.

  15. Synthesis and Structure of Titanium(III) Bis(decamethyltitanocene) Oxide

    Czech Academy of Sciences Publication Activity Database

    Pinkas, Jiří; Císařová, I.; Gyepes, Robert; Kubišta, Jiří; Horáček, Michal; Mach, Karel

    2013-01-01

    Roč. 32, č. 21 (2013), s. 6306-6314 ISSN 0276-7333 R&D Projects: GA ČR(CZ) GAP207/12/2368; GA ČR GP203/09/P276 Institutional support: RVO:61388955 Keywords : BINUCLEAR DICYCLOPENTADIENYLTITANIUM(III) COMPLEXES * DICARBOXYLIC-ACID DIANIONS * X-RAY STRUCTURE Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.253, year: 2013

  16. Helical-D pinch

    International Nuclear Information System (INIS)

    Schaffer, M.J.

    1997-08-01

    A stabilized pinch configuration is described, consisting of a D-shaped plasma cross section wrapped tightly around a guiding axis. The open-quotes helical-Dclose quotes geometry produces a very large axial (toroidal) transform of magnetic line direction that reverses the pitch of the magnetic lines without the need of azimuthal (poloidal) plasma current. Thus, there is no need of a open-quotes dynamoclose quotes process and its associated fluctuations. The resulting configuration has the high magnetic shear and pitch reversal of the reversed field pinch (RFP). (Pitch = P = qR, where R = major radius). A helical-D pinch might demonstrate good confinement at q << 1

  17. 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.

  18. First-principles study of the structural and electronic properties of III-phosphides

    Energy Technology Data Exchange (ETDEWEB)

    Ahmed, Rashid [Centre for High Energy Physics, University of the Punjab, Lahore 54590 (Pakistan)], E-mail: rasofi@hotmail.com; Fazal-e-Aleem [Centre for High Energy Physics, University of the Punjab, Lahore 54590 (Pakistan); Hashemifar, S. Javad; Akbarzadeh, Hadi [Department of Physics, Isfahan University of Technology, Isfahan 84156 (Iran, Islamic Republic of)

    2008-05-01

    We use density functional theory and different forms of the exchange-correlation approximation to calculate the structural and electronic properties of tetrahedrally coordinated III-phosphide semiconductors. The computed results for structural properties using generalized gradient approximation (GGA) agree well with the experimental data. For reliable description of energy band gap values, another form of GGA developed by Engel and Vosko has been applied. As anticipated, boron phosphide was found to be the hardest compound due to the strong B-P covalent bonding.

  19. Review of the helicity formalism

    International Nuclear Information System (INIS)

    Barreiro, F.; Cerrada, M.; Fernandez, E.

    1972-01-01

    Our purpose in these notes has been to present a brief and general review of the helicity formalism. We begin by discussing Lorentz invariance, spin and helicity ideas, in section 1 . In section 2 we deal with the construction of relativistic states and scattering amplitudes in the helicity basis and we study their transformation properties under discrete symmetries. Finally we present some more sophisticated topics like kinematical singularities of helicity amplitudes, kinematical constraints and crossing relations 3, 4, 5 respectively. (Author) 8 refs

  20. Crystal structure and luminescence of complexes of Eu(III) and Tb(III) with furan-2,5-dicarboxylate

    NARCIS (Netherlands)

    Akerboom, S.; Fu, W.T.; Lutz, M.; Bouwman, E.

    2012-01-01

    Four new Ln(III) complexes (Ln = Eu, Tb) with furan-2,5-dicarboxylic acid (H2FDA) as a ligand have been synthesized and characterized in the solid state. Luminescence studies indicate that the compounds exhibit line-like luminescence characteristic of the lanthanide centre upon excitation in the

  1. CMPO-calix[4]arenes and the influence of structural modifications on the Eu(III), Am(III), Cm(III) separation

    International Nuclear Information System (INIS)

    Peters, C.; Braekers, D.; Desreux, J.F.; Kasyan, O.; Miroshnichenko, S.; Rudzevich, V.; Boehmer, V.

    2008-01-01

    The syntheses of new calix[4]arenes featuring CMPO groups on the wide rim are reported and the extraction of Am(III) and Eu(III) from concentrated HNO 3 aqueous phases are discussed with reference to the properties of the symmetric tetra-CMPO derivative 1. All extraction studies were conducted in the same experimental conditions which allows to directly compare the dependence of the distribution coefficients of various calixarenes on the acid concentration (0.1 M 3 ] < 5 M). Calix[4]arene 1 becomes a very poor extractant if the length of the aliphatic chain between the amide and phosphine oxide groups of CMPO is increased, if the bridging methylene groups are replaced by sulfur atoms or if the macrocyclic cavity size is increased. By contrast, mixed amide - CMPO calix[4]arenes are nearly as effective than 1. Moreover, Am(III)/Cm(III) separation coefficients between 1.5 and 3 have been obtained with unsymmetrical calix[4]arenes of type 1 with different aliphatic chains grafted on the narrow rim. Guidelines to anticipate the extraction ability of calix[4]arenes remain elusive because of the intricate solution behavior of these compounds. (orig.)

  2. Crystal structure of [(1,2,3,4,11,12-η-anthracene]tris(trimethylstannylcobalt(III

    Directory of Open Access Journals (Sweden)

    William W. Brennessel

    2014-11-01

    Full Text Available The asymmetric unit of the title structure, [Co(η6-C14H10{Sn(CH33}3], contains two independent molecules. Each anthracene ligand is η6-coordinating to a CoIII cation and is nearly planar [fold angles of 5.4 (3 and 9.7 (3°], as would be expected for its behaving almost entirely as a donor to a high-oxidation-state metal center. The slight fold in each anthracene ligand gives rise to slightly longer Co—C bond lengths to the ring junction carbon atoms than to the other four. Each CoIII cation is further coordinated by three Sn(CH33 ligands, giving each molecule a three-legged piano-stool geometry. In each of the two independent molecules, the trio of SnMe3 ligands are modeled as disordered over two positions, rotated by approximately 30%, such that the C atoms nearly overlap. In one molecule, the disorder ratio refined to 0.9365 (8:0.0635 (8, while that for the other refined to 0.9686 (8:0.0314 (8. The molecules are well separated, and thus no significant intermolecular interactions are observed. The compound is of interest as the first structure report of an η6-anthracene cobalt(III complex.

  3. STRUCTURE AND SOME BIOLOGICAL PROPERTIES OF Fe(III COMPLEXES WITH NITROGEN-CONTAINING LIGANDS

    Directory of Open Access Journals (Sweden)

    Ion Bulhac

    2016-06-01

    Full Text Available Four coordination compounds of iron(III with ligands based on hydrazine and sulfadiazine: FeCl3·digsemi·2H2O (I (digsemi-semicarbazide diacetic acid dihydrazide, [Fe(HLSO4] (II (НL - sulfadiazine, [Fe(H2L1(H2O2](NO33·5H2O (III (H2L1-2,6-diacetylpyridine bis(nicotinoylhydrazone and [Fe(H2L2(H2O2](NO33•1.5H2O (IV (H2L2 - 2,6-diacetylpyridine bis(isonicotinoylhydrazone were synthesized. The spectroscopic and structural characterisation as well as their biological, properties are presented.

  4. Observation of Current Structures at Type-III ELM Onset on EAST

    DEFF Research Database (Denmark)

    Yan, Ning; Naulin, Volker; Xu, G.

    structure. To verify the current characteristic of this structure, a mono-polar current filaments model was involved, which can reproduce same pattern commendably. Thus, current transport may dominant in transitional stage and plays an important role in the nonlinear development phase of ELM exhaustive......In far scrape-o layer (SOL), alternating negative and positive burst structures in ion saturation current were detected at the onset of each type-III edge localized mode (ELM) on EAST. Different from the fast streaming phenomenon reported previously, one subsequent positive burst structure appears...... every time in the early phase of ELM. It seems like a quick transitional stage between edge localized mode (MHD) phase and transport phase during the ELM. A pronounced sinusoidal pattern has been observed on the radial magnetic induction signal by Langmuir - magnetic probe, corresponding with almost...

  5. Crystal Structure and Regulation of the Citrus Pol III Repressor MAF1 by Auxin and Phosphorylation.

    Science.gov (United States)

    Soprano, Adriana Santos; Giuseppe, Priscila Oliveira de; Shimo, Hugo Massayoshi; Lima, Tatiani Brenelli; Batista, Fernanda Aparecida Heleno; Righetto, Germanna Lima; Pereira, José Geraldo de Carvalho; Granato, Daniela Campos; Nascimento, Andrey Fabricio Ziem; Gozzo, Fabio Cesar; de Oliveira, Paulo Sérgio Lopes; Figueira, Ana Carolina Migliorini; Smetana, Juliana Helena Costa; Paes Leme, Adriana Franco; Murakami, Mario Tyago; Benedetti, Celso Eduardo

    2017-09-05

    MAF1 is the main RNA polymerase (Pol) III repressor that controls cell growth in eukaryotes. The Citrus ortholog, CsMAF1, was shown to restrict cell growth in citrus canker disease but its role in plant development and disease is still unclear. We solved the crystal structure of the globular core of CsMAF1, which reveals additional structural elements compared with the previously available structure of hMAF1, and explored the dynamics of its flexible regions not present in the structure. CsMAF1 accumulated in the nucleolus upon leaf excision, and this translocation was inhibited by auxin and by mutation of the PKA phosphorylation site, S45, to aspartate. Additionally, mTOR phosphorylated recombinant CsMAF1 and the mTOR inhibitor AZD8055 blocked canker formation in normal but not CsMAF1-silenced plants. These results indicate that the role of TOR on cell growth induced by Xanthomonas citri depends on CsMAF1 and that auxin controls CsMAF1 interaction with Pol III in citrus. Copyright © 2017 Elsevier Ltd. All rights reserved.

  6. Manipulation of wavefront using helical metamaterials.

    Science.gov (United States)

    Yang, Zhenyu; Wang, Zhaokun; Tao, Huan; Zhao, Ming

    2016-08-08

    Helical metamaterials, a kind of 3-dimensional structure, has relatively strong coupling effect among the helical nano-wires. Therefore, it is expected to be a good candidate for generating phase shift and controlling wavefront with high efficiency. In this paper, using the finite-difference time-domain (FDTD) method, we studied the phase shift properties in the helical metamaterials. It is found that the phase shift occurs for both transmitted and reflected light waves. And the maximum of reflection coefficients can reach over 60%. In addition, the phase shift (φ) is dispersionless in the range of 600 nm to 860 nm, that is, it is only dominated by the initial angle (θ) of the helix. The relationship between them is φ = ± 2θ. Using Jones calculus we give a further explanation for these properties. Finally, by arranging the helixes in an array with a constant phase gradient, the phenomenon of anomalous refraction was also observed in a broad wavelength range.

  7. Stimuli-Directed Helical Chirality Inversion and Bio-Applications

    Directory of Open Access Journals (Sweden)

    Ziyu Lv

    2016-08-01

    Full Text Available Helical structure is a sophisticated ubiquitous motif found in nature, in artificial polymers, and in supramolecular assemblies from microscopic to macroscopic points of view. Significant progress has been made in the synthesis and structural elucidation of helical polymers, nevertheless, a new direction for helical polymeric materials, is how to design smart systems with controllable helical chirality, and further use them to develop chiral functional materials and promote their applications in biology, biochemistry, medicine, and nanotechnology fields. This review summarizes the recent progress in the development of high-performance systems with tunable helical chirality on receiving external stimuli and discusses advances in their applications as drug delivery vesicles, sensors, molecular switches, and liquid crystals. Challenges and opportunities in this emerging area are also presented in the conclusion.

  8. Topological characteristics of helical repeat proteins

    NARCIS (Netherlands)

    Groves, M R; Barford, D

    The recent elucidation of protein structures based upon repeating amino acid motifs, including the armadillo motif, the HEAT motif and tetratricopeptide repeats, reveals that they belong to the class of helical repeat proteins. These proteins share the common property of being assembled from tandem

  9. Multiscale structural characterizations of mixed U(iv)-An(iii) oxalates (An(iii) = Pu or Am) combining XAS and XRD measurements.

    Science.gov (United States)

    Arab-Chapelet, B; Martin, P M; Costenoble, S; Delahaye, T; Scheinost, A C; Grandjean, S; Abraham, F

    2016-04-28

    Mixed actinide(III,IV) oxalates of the general formula M2.2UAn(C2O4)5·nH2O (An = Pu or Am and M = H3O(+) and N2H5(+)) have been quantitatively precipitated by oxalic precipitation in nitric acid medium (yield >99%). Thorough multiscale structural characterization using XRD and XAS measurements confirmed the existence of mixed actinide oxalate solid solutions. The XANES analysis confirmed that the oxidation states of the metallic cations, tetravalent for uranium and trivalent for plutonium and americium, are maintained during the precipitation step. EXAFS measurements show that the local environments around U(+IV), Pu(+III) and Am(+III) are comparable, and the actinides are surrounded by ten oxygen atoms from five bidentate oxalate anions. The mean metal-oxygen distances obtained by XAS measurements are in agreement with those calculated from XRD lattice parameters.

  10. Synthesis, structure, luminescent, and magnetic properties of carbonato-bridged Zn(II)2Ln(III)2 complexes [(μ4-CO3)2{Zn(II)L(n)Ln(III)(NO3)}2] (Ln(III) = Gd(III), Tb(III), Dy(III); L(1) = N,N'-bis(3-methoxy-2-oxybenzylidene)-1,3-propanediaminato, L(2) = N,N'-bis(3-ethoxy-2-oxybenzylidene)-1,3-propanediaminato).

    Science.gov (United States)

    Ehama, Kiyomi; Ohmichi, Yusuke; Sakamoto, Soichiro; Fujinami, Takeshi; Matsumoto, Naohide; Mochida, Naotaka; Ishida, Takayuki; Sunatsuki, Yukinari; Tsuchimoto, Masanobu; Re, Nazzareno

    2013-11-04

    Carbonato-bridged Zn(II)2Ln(III)2 complexes [(μ4-CO3)2{Zn(II)L(n)Ln(III)(NO3)}2]·solvent were synthesized through atmospheric CO2 fixation reaction of [Zn(II)L(n)(H2O)2]·xH2O, Ln(III)(NO3)3·6H2O, and triethylamine, where Ln(III) = Gd(III), Tb(III), Dy(III); L(1) = N,N'-bis(3-methoxy-2-oxybenzylidene)-1,3-propanediaminato, L(2) = N,N'-bis(3-ethoxy-2-oxybenzylidene)-1,3-propanediaminato. Each Zn(II)2Ln(III)2 structure possessing an inversion center can be described as two di-μ-phenoxo-bridged {Zn(II)L(n)Ln(III)(NO3)} binuclear units bridged by two carbonato CO3(2-) ions. The Zn(II) ion has square pyramidal coordination geometry with N2O2 donor atoms of L(n) and one oxygen atom of a bridging carbonato ion at the axial site. Ln(III) ion is coordinated by nine oxygen atoms consisting of four from the deprotonated Schiff-base L(n), two from a chelating nitrate, and three from two carbonate groups. The temperature-dependent magnetic susceptibilities in the range 1.9-300 K, field-dependent magnetization from 0 to 5 T at 1.9 K, and alternating current magnetic susceptibilities under the direct current bias fields of 0 and 1000 Oe were measured. The magnetic properties of the Zn(II)2Ln(III)2 complexes are analyzed on the basis of the dicarbonato-bridged binuclear Ln(III)-Ln(III) structure, as the Zn(II) ion with d(10) electronic configuration is diamagnetic. ZnGd1 (L(1)) and ZnGd2 (L(2)) show a ferromagnetic Gd(III)-Gd(III) interaction with J(Gd-Gd) = +0.042 and +0.028 cm(-1), respectively, on the basis of the Hamiltonian H = -2J(Gd-Gd)ŜGd1·ŜGd2. The magnetic data of the Zn(II)2Ln(III)2 complexes (Ln(III) = Tb(III), Dy(III)) were analyzed by a spin Hamiltonian including the crystal field effect on the Ln(III) ions and the Ln(III)-Ln(III) magnetic interaction. The Stark splitting of the ground state was so evaluated, and the energy pattern indicates a strong easy axis (Ising type) anisotropy. Luminescence spectra of Zn(II)2Tb(III)2 complexes were observed, while those

  11. A Lennard-Jones-like perspective on first order transitions in biological helices

    DEFF Research Database (Denmark)

    Oskolkov, Nikolay N.; Bohr, Jakob

    2013-01-01

    Helical structures with Lennard-Jones self-interactions are studied for optimal conformations. For this purpose, their self-energy is analyzed for extrema with respect to the geometric parameters of the helices. It is found that Lennard-Jones helices exhibit a first order phase transition from...

  12. Development of deterioration models and tests of structural materials for nuclear containment structures(III)

    Energy Technology Data Exchange (ETDEWEB)

    Oh, Byung Hwan [Seoul National University, Seoul (Korea)

    2002-03-01

    The nuclear containment structures are very important infrastructures which require much cost for construction and maintenance. If these structures lose their functions and do not ensure their safety, great losses of human lives and properties will result. Therefore, the nuclear containment structures should secure appropriate safety and functions during these service lives. The nuclear concrete structures start to experience deterioration due to severe environmental condition, even though the concrete structures exhibit generally superior durability. It is, therefore, necessary to take appropriate actions at each stage of planning, design and construction to secure safety and functionability. Thorough examination of deterioration mechanism and comprehensive tests have been conducted to explore the durability characteristics of nuclear concrete structures. 88 refs., 70 figs., 12 tabs. (Author)

  13. Hydrothermal synthesis and crystal structure of a new lanthanum(III coordination polymer with fumaric acid

    Directory of Open Access Journals (Sweden)

    Hayet Anana

    2015-05-01

    Full Text Available The title compound, poly[diaquatris(μ4-but-2-enedioato(μ2-but-2-enedioic aciddilanthanum(III], [La2(C4H2O43(C4H4O4(H2O2]n, was synthesized by the reaction of lanthanum chloride pentahydrate with fumaric acid under hydrothermal conditions. The asymmetric unit comprises an LaIII cation, one and a half fumarate dianions (L2−, one a half-molecule of fumaric acid (H2L and one coordinated water molecule. Each LaIII cation has the same nine-coordinate environment and is surrounded by eight O atoms from seven distinct fumarate moieties, including one protonated fumarate unit and one water molecule in a distorted tricapped trigonal–prismatic environment. The LaO8(H2O polyhedra centres are edge-shared through three carboxylate bridges of the fumarate ligand, forming chains in three dimensions to construct the MOF. The crystal structure is stabilized by O—H...O hydrogen-bond interactions between the coordinated water molecule and the carboxylate O atoms, and also between oxygen atoms of fumaric acid

  14. Syntheses, structures, and magnetic properties of a family of heterometallic heptanuclear [Cu5Ln2] (Ln = Y(III), Lu(III), Dy(III), Ho(III), Er(III), and Yb(III)) complexes: observation of SMM behavior for the Dy(III) and Ho(III) analogues.

    Science.gov (United States)

    Chandrasekhar, Vadapalli; Dey, Atanu; Das, Sourav; Rouzières, Mathieu; Clérac, Rodolphe

    2013-03-04

    Sequential reaction of the multisite coordination ligand (LH3) with Cu(OAc)2·H2O, followed by the addition of a rare-earth(III) nitrate salt in the presence of triethylamine, afforded a series of heterometallic heptanuclear complexes containing a [Cu5Ln2] core {Ln = Y(1), Lu(2), Dy(3), Ho(4), Er(5), and Yb(6)}. Single-crystal X-ray crystallography reveals that all the complexes are dicationic species that crystallize with two nitrate anions to compensate the charge. The heptanuclear aggregates in 1-6 are centrosymmetrical complexes, with a hexagonal-like arrangement of six peripheral metal ions (two rare-earth and four copper) around a central Cu(II) situated on a crystallographic inversion center. An all-oxygen environment is found to be present around the rare-earth metal ions, which adopt a distorted square-antiprismatic geometry. Three different Cu(II) sites are present in the heptanuclear complexes: two possess a distorted octahedral coordination sphere while the remaining one displays a distorted square-pyramidal geometry. Detailed static and dynamic magnetic properties of all the complexes have been studied and revealed the single-molecule magnet behavior of the Dy(III) and Ho(III) derivatives.

  15. Gadolinium (III) 2-benzoyl-1,1,3,3-tetracyanopropenide diacetate. Synthesis and crystal structure

    Energy Technology Data Exchange (ETDEWEB)

    Karpov, Sergey V.; Kayukov, Yakov S.; Grigor' ev, Arthur A. [Department of Chemistry and Pharmaceutics, I.N. Ul' yanov Chuvash State University, Cheboksary (Russian Federation); Tafeenko, Victor A. [Department of Chemistry, Lomonosov Moscow State University (Russian Federation)

    2018-02-15

    2-Acyl-1,1,3,3-tetracyanopropenides (ATCN) is a stable organic salts, containing the carbonyl group in addition to the tetracyanoallyl (TCA) fragment in the anion. TCA anions are known as bridging ligands with variable denticity with potential application in organic electronics and as a ionic liquids components. In this communication we reporting the synthesis and crystal structure of gadolinium(III) 2-benzoyl-1,1,3,3-tetracyanopropenide diacetate - the first lanthanide ATCN. (copyright 2018 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  16. Structural systematics of rare earth complexes. III. Structural characterization of lanthanoid (III) picrate hydrates: gadolinium picrate dodecahydrate - an x-ray-induced phase modifications? - and some general aspects of structural chemistry of lanthanoid picrates

    International Nuclear Information System (INIS)

    Harrowfield, J.M.; Weimin, Lu; Brian, W.S.; White, A.H.

    1994-01-01

    In the course of the previous studies (Parts I and II), an unusual result was observed in the case of the structure determination of hydrated gadolinium(III) picrate. Midway through data collection, the monoclinic P2 1 /c phase modification (X-ray-induced?) to a similar cell more nearly resembling that of the La→Pr structure type recorded previously, with no loss of crystal integrity, and with useful data sets being obtained on both forms. Redetermination of the structure with a fresh sample yielded no reproduction of the anomaly. These results are recorded and discussed, together with an overview of the consequences of the data of Parts I-III in relation to those of other literature in the field. 13 refs., 4 tabs., 1 fig

  17. Helically linked mirror arrangement

    International Nuclear Information System (INIS)

    Ranjan, P.

    1986-08-01

    A scheme is described for helical linking of mirror sections, which endeavors to combine the better features of toroidal and mirror devices by eliminating the longitudinal loss of mirror machines, having moderately high average β and steady state operation. This scheme is aimed at a device, with closed magnetic surfaces having rotational transform for equilibrium, one or more axisymmetric straight sections for reduced radial loss, a simple geometrical axis for the links and an overall positive magnetic well depth for stability. We start by describing several other attempts at linking of mirror sections, made both in the past and the present. Then a description of our helically linked mirror scheme is given. This example has three identical straight sections connected by three sections having helical geometric axes. A theoretical analysis of the magnetic field and single-particle orbits in them leads to the conclusion that most of the passing particles would be confined in the device and they would have orbits independent of pitch angle under certain conditions. Numerical results are presented, which agree well with the theoretical results as far as passing particle orbits are concerned

  18. Investigation of structure and function of mitochondrial alcohol dehydrogenase isozyme III from Komagataella phaffii GS115.

    Science.gov (United States)

    Zhang, Huaidong; Li, Qin; Wang, Lina; Chen, Yan

    2018-05-01

    Alcohol dehydrogenases (ADHs) catalyze the reversible oxidation of alcohol using NAD + or NADP + as cofactor. Three ADH homologues have been identified in Komagataella phaffii GS115 (also named Pichia pastoris GS115), ADH1, ADH2 and ADH3, among which adh3 is the only gene responsible for consumption of ethanol in Komagataella phaffii GS115. However, the relationship between structure and function of mitochondrial alcohol dehydrogenase isozyme III from Komagataella phaffii GS115 (KpADH3) is still not clear yet. KpADH3 was purified, identified and characterized by multiple biophysical techniques (Nano LC-MS/MS, Enzymatic activity assay, X-ray crystallography). The crystal structure of KpADH3, which was the first ADH structure from Komagataella phaffii GS115, was solved at 1.745 Å resolution. Structural analysis indicated that KpADH3 was the sole dimeric ADH structure with face-to-face orientation quaternary structure from yeast. The major structural different conformations located on residues 100-114 (the structural zinc binding loop) and residues 337-344 (the loop between α12 and β15 which covered the catalytic domain). In addition, three channels were observed in KpADH3 crystal structure, channel 2 and channel 3 may be essential for substrate specific recognition, ingress and egress, channel 1 may be the pass-through for cofactor. KpADH3 plays an important role in the metabolism of alcohols in Komagataella phaffii GS115, and its crystal structure is the only dimeric medium-chain ADH from yeast described so far. Knowledge of the relationship between structure and function of KpADH3 is crucial for understanding the role of KpADH3 in Komagataella phaffii GS115 mitochondrial metabolism. Copyright © 2018 Elsevier B.V. All rights reserved.

  19. Turbulent Helicity in the Atmospheric Boundary Layer

    Science.gov (United States)

    Chkhetiani, Otto G.; Kurgansky, Michael V.; Vazaeva, Natalia V.

    2018-05-01

    We consider the assumption postulated by Deusebio and Lindborg (J Fluid Mech 755:654-671, 2014) that the helicity injected into the Ekman boundary layer undergoes a cascade, with preservation of its sign (right- or alternatively left-handedness), which is a signature of the system rotation, from large to small scales, down to the Kolmogorov microscale of turbulence. At the same time, recent direct field measurements of turbulent helicity in the steppe region of southern Russia near Tsimlyansk Reservoir show the opposite sign of helicity from that expected. A possible explanation for this phenomenon may be the joint action of different scales of atmospheric flows within the boundary layer, including the sea-breeze circulation over the test site. In this regard, we consider a superposition of the classic Ekman spiral solution and Prandtl's jet-like slope-wind profile to describe the planetary boundary-layer wind structure. The latter solution mimics a hydrostatic shallow breeze circulation over a non-uniformly heated surface. A 180°-wide sector on the hodograph plane exists, within which the relative orientation of the Ekman and Prandtl velocity profiles favours the left rotation with height of the resulting wind velocity vector in the lowermost part of the boundary layer. This explains the negative (left-handed) helicity cascade toward small-scale turbulent motions, which agrees with the direct field measurements of turbulent helicity in Tsimlyansk. A simple turbulent relaxation model is proposed that explains the measured positive values of the relatively minor contribution to turbulent helicity from the vertical components of velocity and vorticity.

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

    Science.gov (United States)

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

    2018-06-01

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

  1. Note: Comparison of grazing incidence small angle x-ray scattering of a titania sponge structure at the beamlines BW4 (DORIS III) and P03 (PETRA III)

    International Nuclear Information System (INIS)

    Rawolle, M.; Körstgens, V.; Ruderer, M. A.; Metwalli, E.; Guo, S.; Müller-Buschbaum, P.; Herzog, G.; Benecke, G.; Schwartzkopf, M.; Buffet, A.; Perlich, J.; Roth, S. V.

    2012-01-01

    Grazing incidence small angle x-ray scattering (GISAXS) is a powerful technique for morphology investigation of nanostructured thin films. GISAXS measurements at the newly installed P03 beamline at the storage ring PETRA III in Hamburg, Germany, are compared to the GISAXS data from the beamline BW4 at the storage ring DORIS III, which had been used extensively for GISAXS investigations in the past. As an example, a titania thin film sponge structure is investigated. Compared to BW4, at beamline P03 the resolution of larger structures is slightly improved and a higher incident flux leads to a factor of 750 in scattered intensity. Therefore, the acquisition time in GISAXS geometry is reduced significantly at beamline P03.

  2. Synthesis and structures of a pincer-type rhodium(iii) complex: reactivity toward biomolecules.

    Science.gov (United States)

    Milutinović, Milan M; Bogojeski, Jovana V; Klisurić, Olivera; Scheurer, Andreas; Elmroth, Sofi K C; Bugarčić, Živadin D

    2016-10-04

    A novel rhodium(iii) complex [Rh III (H 2 L tBu )Cl 3 ] (1) (H 2 L tBu = 2,6-bis(5-tert-butyl-1H-pyrazol-3-yl)pyridine) containing a pincer type, tridentate nitrogen-donor chelate system was synthesized. Single crystal X-ray structure analysis revealed that 1 crystallizes in the orthorhombic space group Pbcn with a = 20.7982(6), b = 10.8952(4), c = 10.9832(4) Å, V = 2488.80(15) Å 3 , and eight molecules in the unit cell. The rhodium center in the complex [Rh III (H 2 L tBu )Cl 3 ] (1) is coordinated in a slightly distorted octahedral geometry by the tridentate N,N,N-donor and three chloro ligands, adopting a mer arrangement with an essentially planar ligand skeleton. Due to the tridentate coordination of the N,N,N-donor, the central nitrogen atom N1 is located closer to the Rh III center. The reactivity of the synthesized complex toward small biomolecules (l-methionine (l-Met), guanosine-5'-monophosphate (5'-GMP), l-histidine (l-His) and glutathione (GSH)) and to a series of duplex DNAs and RNA was investigated. The order of reactivity of the studied small biomolecules is: 5'-GMP > GSH > l-Met > l-His. Duplex RNA reacts faster with the [Rh III (H 2 L tBu )Cl 3 ] complex than duplex DNA, while shorter duplex DNA (15mer GG) reacts faster compared with 22mer GG duplex DNA. In addition, a higher reactivity is achieved with a DNA duplex with a centrally located GG-sequence than with a 22GTG duplex DNA, in which the GG-sequence is separated by a T base. Furthermore, the interaction of this metal complex 1 with calf thymus DNA (CT-DNA) and bovine serum albumin (BSA) was examined by absorption (UV-Vis) and emission spectral studies (EthBr displacement studies). Overall, the studied complex exhibited good DNA and BSA interaction ability.

  3. A structural framework for a near-minimal form of life: mass and compositional analysis of the helical mollicute Spiroplasma melliferum BC3.

    Directory of Open Access Journals (Sweden)

    Shlomo Trachtenberg

    Full Text Available Spiroplasma melliferum is a wall-less bacterium with dynamic helical geometry. This organism is geometrically well defined and internally well ordered, and has an exceedingly small genome. Individual cells are chemotactic, polar, and swim actively. Their dynamic helicity can be traced at the molecular level to a highly ordered linear motor (composed essentially of the proteins fib and MreB that is positioned on a defined helical line along the internal face of the cell's membrane. Using an array of complementary, informationally overlapping approaches, we have taken advantage of this uniquely simple, near-minimal life-form and its helical geometry to analyze the copy numbers of Spiroplasma's essential parts, as well as to elucidate how these components are spatially organized to subserve the whole living cell. Scanning transmission electron microscopy (STEM was used to measure the mass-per-length and mass-per-area of whole cells, membrane fractions, intact cytoskeletons and cytoskeletal components. These local data were fit into whole-cell geometric parameters determined by a variety of light microscopy modalities. Hydrodynamic data obtained by analytical ultracentrifugation allowed computation of the hydration state of whole living cells, for which the relative amounts of protein, lipid, carbohydrate, DNA, and RNA were also estimated analytically. Finally, ribosome and RNA content, genome size and gene expression were also estimated (using stereology, spectroscopy and 2D-gel analysis, respectively. Taken together, the results provide a general framework for a minimal inventory and arrangement of the major cellular components needed to support life.

  4. Helical modes generate antimagnetic rotational spectra in nuclei

    Science.gov (United States)

    Malik, Sham S.

    2018-03-01

    A systematic analysis of the antimagnetic rotation band using r -helicity formalism is carried out for the first time. The observed octupole correlation in a nucleus is likely to play a role in establishing the antimagnetic spectrum. Such octupole correlations are explained within the helical orbits. In a rotating field, two identical fermions (generally protons) with paired spins generate these helical orbits in such a way that its positive (i.e., up) spin along the axis of quantization refers to one helicity (right-handedness) while negative (down) spin along the same quantization-axis decides another helicity (left-handedness). Since the helicity remains invariant under rotation, therefore, the quantum state of a fermion is represented by definite angular momentum and helicity. These helicity represented states support a pear-shaped structure of a rotating system having z axis as the symmetry axis. A combined operation of parity, time-reversal, and signature symmetries ensures an absence of one of the signature partner band from the observed antimagnetic spectrum. This formalism has also been tested for the recently observed negative parity Δ I =2 antimagnetic spectrum in odd-A 101Pd nucleus and explains nicely its energy spectrum as well as the B (E 2 ) values. Further, this formalism is found to be fully consistent with twin-shears mechanism popularly known for such type of rotational bands. It also provides significant clue for extending these experiments in various mass regions spread over the nuclear chart.

  5. Electronic structure of surface-supported bis(phthalocyaninato) terbium(III) single molecular magnets.

    Science.gov (United States)

    Vitali, Lucia; Fabris, Stefano; Conte, Adriano Mosca; Brink, Susan; Ruben, Mario; Baroni, Stefano; Kern, Klaus

    2008-10-01

    The electronic structure of isolated bis(phthalocyaninato) terbium(III) molecules, a novel single-molecular-magnet (SMM), supported on the Cu(111) surface has been characterized by density functional theory and scanning tunneling spectroscopy. These studies reveal that the interaction with the metal surface preserves both the molecular structure and the large spin magnetic moment of the metal center. The 4f electron states are not perturbed by the adsorption while a strong molecular/metal interaction can induce the suppression of the minor spin contribution delocalized over the molecular ligands. The calculations show that the inherent spin magnetic moment of the molecule is only weakly affected by the interaction with the surface and suggest that the SMM character might be preserved.

  6. The crystal structure of tris(thenoyltrifluoroacetonato)bis(triphenylphosphine oxide)neodymium(III)

    International Nuclear Information System (INIS)

    Leipoldt, J.G.; Bok, L.D.C.; Laubscher, A.E.; Basson, S.S.

    1975-01-01

    The crystal structure of tris(thenoyltrifluoroacetonato)bis= x (triphenylphosphine oxide)neodymium(III), (Nd(TTa) 3 .2TPPO), has been determined by single crystal X-ray diffraction. A total number of 5505 independent reflections was used for the structure determination. The complex crystallized in the triclinic space group P 1 - with two molecules in the unit cell. The cell dimensions are a = 23.64 A, b Z= 12.15 A, C 11.19 A, α = 109.4 0 , β = 104.2 0 , γ = 90.8 0 . The final calculated R vale is 8.4%. The molecule is monomeric and the neodymium atom is coordinated to eight oxygen atoms (six from the three thenoyltrifluoroacetone groups and two from the two triphenylphosphine groups) which form a dodecahedron. The average neodymium-oxygen bond length is 2.44 A. (author)

  7. Synthesis, structure and photoluminescence of novel lanthanide (Tb(III), Gd(III)) complexes with 6-diphenylamine carbonyl 2-pyridine carboxylate

    International Nuclear Information System (INIS)

    An Baoli; Gong Menglian; Cheah, Kok-Wai; Wong, Wai-Kwok; Zhang Jiming

    2004-01-01

    A novel organic ligand, 6-diphenylamine carbonyl 2-pyridine carboxylic acid (HDPAP), and the corresponding lanthanide complexes, tris(6-diphenylamine carbonyl 2-pyridine carboxylato) terbium(III) (Tb-DPAP) and tris(6-diphenylamine carbonyl 2-pyridine carboxylato) gadolinium(III) (Gd-DPAP) have been designed and synthesized. The crystal structure and photoluminescence of Tb-DPAP and Gd-DPAP have been studied. The results showed that the lanthanide complexes have electroneutral structures, and the solid terbium complex emits characteristic green fluorescence of Tb(III) ions at room temperature while the gadolinium complex emits the DPAP ligand phosphorescence. The lowest triplet level of DPAP ligand was calculated from the phosphorescence spectrum of Gd-DPAP in N,N-dimethyl formamide (DMF) dilute solution determined at 77 K, and the energy transfer mechanisms in the lanthanide complexes were discussed. The lifetimes of the 5 D 4 levels of Tb 3+ ions in the terbium complex were examined using time-resolved spectroscopy, and the values are 0.0153±0.0001 ms for solid Tb(DPAP) 3 ·11.5H 2 O and 0.074±0.007 ms for 2.5x10 -5 mol/l Tb-DPAP ethanol solution

  8. Synthesis and structural characterization of an unusual heterometallic europium(III) amidinate complex

    International Nuclear Information System (INIS)

    Sroor, Farid M.; Hrib, Cristian G.; Hilfert, Liane; Edelmann, Frank T.

    2015-01-01

    The reaction of EuI_2(THF)_2 with 3 equiv. of the recently discovered lithium-cyclopropylethinylamidinate Li[c-C_3H_5-C≡C-C(NCy)_2] (1) (Cy = cyclohexyl) unexpectedly afforded the heterometallic europium(III) amidinate complex [{c-C_3H_5-C≡C-C(NCy)_2}Li{c-C_3H_5-C≡C-C(NCy)_2}_2Eu(μ-I)_2Li(THF)_2] (2) in the form of bright yellow, air- and moisture-sensitive crystals. An X-ray diffraction study of 2 revealed several unusual structural features. It comprises a double ''ate'' complex of the tentative trivalent europium(III) bis(cyclopropylethinylamidinate) derivative [c-C_3H_5-C≡C-C(NCy)_2]_2Eu"I"I"II. ''Ate'' complex formation occurred not only through retention of one equiv. of lithium iodide but also through addition of one equiv. of Li[c-C_3H_5-C≡C-C(NCy)_2]. The Li atom in the iodo-bridged Eu(μ-I)_2Li(THF)_2 part of the molecule is tetrahedrally coordinated, whereas the second lithium atom is only tricoordinate through the presence of a rare monodentate (dangling) amidinate ligand. (Copyright copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  9. Crystal structure of octakis(4-methoxypyridinium bis(4-methoxypyridine-κNtetrakis(thiocyanato-κNferrate(III bis[(4-methoxypyridine-κNpentakis(thiocyanato-κNferrate(III] hexakis(thiocyanato-κNferrate(III with iron in three different octahedral coordination environments

    Directory of Open Access Journals (Sweden)

    Aleksej Jochim

    2018-03-01

    Full Text Available The crystal structure of the title salt, (C6H8NO8[Fe(NCS4(C6H7NO2][Fe(NCS5(C6H7NO]2[Fe(NCS6], comprises three negatively charged octahedral FeIII complexes with different coordination environments in which the FeIII atoms are coordinated by a different number of thiocyanate anions and 4-methoxypyridine ligands. Charge balance is achieved by 4-methoxypyridinium cations. The asymmetric unit consists of three FeIII cations, one of which is located on a centre of inversion, one on a twofold rotation axis and one in a general position, and ten thiocyanate anions, two 4-methoxypyridine ligands and 4-methoxypyridinium cations (one of which is disordered over two sets of sites. Beside to Coulombic interactions between organic cations and the ferrate(III anions, weak N—H...S hydrogen-bonding interactions involving the pyridinium N—H groups of the cations and the thiocyanate S atoms of the complex anions are mainly responsible for the cohesion of the crystal structure.

  10. General architecture of the alpha-helical globule.

    Science.gov (United States)

    Murzin, A G; Finkelstein, A V

    1988-12-05

    A model is presented for the arrangement of alpha-helices in globular proteins. In the model, helices are placed on certain ribs of "quasi-spherical" polyhedra. The polyhedra are chosen so as to allow the close packing of helices around a hydrophobic core and to stress the collective interactions of the individual helices. The model predicts a small set of stable architectures for alpha-helices in globular proteins and describes the geometries of the helix packings. Some of the predicted helix arrangements have already been observed in known protein structures; others are new. An analysis of the three-dimensional structures of all proteins for which co-ordinates are available shows that the model closely approximates the arrangements and packing of helices actually observed. The average deviations of the real helix axes from those in the model polyhedra is +/- 20 degrees in orientation and +/- 2 A in position (1 A = 0.1 nm). We also show that for proteins that are not homologous, but whose helix arrangements are described by the same polyhedron, the root-mean-square difference in the position of the C alpha atoms in the helices is 1.6 to 3.0 A.

  11. Structure and luminescent property of complexes of aryl carboxylic acid-functionalized polystyrene with Eu(III) and Tb(III) ions.

    Science.gov (United States)

    Gao, Baojiao; Shi, Nan; Qiao, Zongwen

    2015-11-05

    Via polymer reactions, naphthoic acid (NA) and benzoic acid (BA) were bonded onto the side chains of polystyrene (PS), respectively, and two aryl carboxylic acid-functionalized polystyrenes, PSNA and PSBA, were obtained. Using PSNA and PSBA as macromolecule ligands and Eu(3+) and Tb(3+) ions as central ions, various luminescent binary polymer-rare earth complexes were prepared. At the same time, with 1,10-phenanthroline (Phen) and 4,4'-bipyridine (Bipy) as small-molecule co-ligands, various ternary polymer-rare earth complexes were also prepared. On the basis of characterizing PSNA, PSBA and complexes, the relationship between structure and luminescent property for these prepared complexes were mainly investigated. The study results show that the macromolecule ligands PSNA and PSBA, or the bonded NA and BA ligands, can strongly sensitize the fluorescence emissions of Eu(3+) ion or Tb(3+) ion, but the sensitization effect is strongly dependent on the structure of the ligands and the property of the central ions, namely it is strongly dependent on the matching degree of energy levels. The fluorescence emission of the binary complex PS-(NA)3-Eu(III) is stronger than that PS-(BA)3-Eu(III), indicating ligand NA has stronger sensitization action for Eu(3+) ion than ligand BA; the binary complex PS-(BA)3-Tb(III) emit strong characteristic fluorescence of Tb(3+) ion, displaying that ligand BA can strongly sensitize Tb(3+) ion, whereas the binary complex PS-(NA)3-Tb(III) nearly does not emit the characteristic fluorescence of Tb(3+) ion, showing that ligand NA does not sensitize Tb(3+) ion. The fluorescence intensity of the ternary complexes is much stronger than that of the binary complexes in the same series. Copyright © 2015 Elsevier B.V. All rights reserved.

  12. Helical Tomotherapy Quality Assurance

    International Nuclear Information System (INIS)

    Balog, John; Soisson, Emilie

    2008-01-01

    Helical tomotherapy uses a dynamic delivery in which the gantry, treatment couch, and multileaf collimator leaves are all in motion during treatment. This results in highly conformal radiotherapy, but the complexity of the delivery is partially hidden from the end-user because of the extensive integration and automation of the tomotherapy control systems. This presents a challenge to the medical physicist who is expected to be both a system user and an expert, capable of verifying relevant aspects of treatment delivery. A related issue is that a clinical tomotherapy planning system arrives at a customer's site already commissioned by the manufacturer, not by the clinical physicist. The clinical physicist and the manufacturer's representative verify the commissioning at the customer site before acceptance. Theoretically, treatment could begin immediately after acceptance. However, the clinical physicist is responsible for the safe and proper use of the machine. In addition, the therapists and radiation oncologists need to understand the important machine characteristics before treatment can proceed. Typically, treatment begins about 2 weeks after acceptance. This report presents an overview of the tomotherapy system. Helical tomotherapy has unique dosimetry characteristics, and some of those features are emphasized. The integrated treatment planning, delivery, and patient-plan quality assurance process is described. A quality assurance protocol is proposed, with an emphasis on what a clinical medical physicist could and should check. Additionally, aspects of a tomotherapy quality assurance program that could be checked automatically and remotely because of its inherent imaging system and integrated database are discussed

  13. Effects of duct configuration on flow and temperature structure in sodium-cooled 19-rod simulated LMFBR fuel bundles with helical wire-wrap spacers

    International Nuclear Information System (INIS)

    Wantland, J.L.; Fontana, M.H.; Gnadt, P.A.; Hanus, N.; MacPherson, R.E.; Smith, C.M.

    1976-01-01

    Thermal-hydrodynamic testing of sodium-cooled 19-rod simulated LMFBR fuel bundles is being conducted at the O ak Ridge National Laboratory in the Fuel Failure Mockup (FFM), an engineering-scale high-temperature sodium facility which provides prototypic flows, temperatures and power densities. Electrically heated bundles have been tested with two scalloped and two hexagonal duct configurations. Peripheral helical flows, attributed to the spacers, have been observed with strengths dependent upon the evenness and relative sizes of the peripheral flow areas. Diametral sodium temperature profiles are more uniform with smaller peripheral flow areas

  14. Structure of the CFA/III major pilin subunit CofA from human enterotoxigenic Escherichia coli determined at 0.90 Å resolution by sulfur-SAD phasing.

    Science.gov (United States)

    Fukakusa, Shunsuke; Kawahara, Kazuki; Nakamura, Shota; Iwashita, Takaki; Baba, Seiki; Nishimura, Mitsuhiro; Kobayashi, Yuji; Honda, Takeshi; Iida, Tetsuya; Taniguchi, Tooru; Ohkubo, Tadayasu

    2012-10-01

    CofA, a major pilin subunit of colonization factor antigen III (CFA/III), forms pili that mediate small-intestinal colonization by enterotoxigenic Escherichia coli (ETEC). In this study, the crystal structure of an N-terminally truncated version of CofA was determined by single-wavelength anomalous diffraction (SAD) phasing using five sulfurs in the protein. Given the counterbalance between anomalous signal strength and the undesired X-ray absorption of the solvent, diffraction data were collected at 1.5 Å resolution using synchrotron radiation. These data were sufficient to elucidate the sulfur substructure at 1.38 Å resolution. The low solvent content (29%) of the crystal necessitated that density modification be performed with an additional 0.9 Å resolution data set to reduce the phase error caused by the small sulfur anomalous signal. The CofA structure showed the αβ-fold typical of type IVb pilins and showed high structural homology to that of TcpA for toxin-coregulated pili of Vibrio cholerae, including spatial distribution of key residues critical for pilin self-assembly. A pilus-filament model of CofA was built by computational docking and molecular-dynamics simulation using the previously reported filament model of TcpA as a structural template. This model revealed that the CofA filament surface was highly negatively charged and that a 23-residue-long loop between the α1 and α2 helices filled the gap between the pilin subunits. These characteristics could provide a unique binding epitope for the CFA/III pili of ETEC compared with other type IVb pili.

  15. Employing Helicity Amplitudes for Resummation

    NARCIS (Netherlands)

    Moult, I.; Stewart, I.W.; Tackmann, F.J.; Waalewijn, W.J.

    2015-01-01

    Many state-of-the-art QCD calculations for multileg processes use helicity amplitudes as their fundamental ingredients. We construct a simple and easy-to-use helicity operator basis in soft-collinear effective theory (SCET), for which the hard Wilson coefficients from matching QCD onto SCET are

  16. A multi-pronged search for a common structural motif in the secretion signal of Salmonella enterica serovar Typhimurium type III effector proteins

    Energy Technology Data Exchange (ETDEWEB)

    Buchko, Garry W.; Niemann, George; Baker, Erin Shammel; Belov, Mikhail E.; Smith, Richard D.; Heffron, Fred; Adkins, Joshua N.; McDermott, Jason E.

    2010-11-08

    Many pathogenic Gram-negative bacteria use a type III secretion system (T3SS) to deliver effector proteins into the host cell where they reprogram host defenses and facilitate pathogenesis. While it has been determined that the first 20 - 30 N-terminal residues usually contain the ‘secretion signal’ that targets effector proteins for translocation, the molecular basis for recognition of this signal is not understood. Recent machine-learning approaches, such as SVM-based Identification and Evaluation of Virulence Effectors (SIEVE), have improved the ability to identify effector proteins from genomics sequence information. While these methods all suggest that the T3SS secretion signal has a characteristic amino acid composition bias, it is still unclear if the amino acid pattern is important and if there are any unifying structural properties that direct recognition. To address these issues a peptide corresponding to the secretion signal for Salmonella enterica serovar Typhimurium effector SseJ was synthesized (residues 1-30, SseJ) along with scrambled peptides of the same amino acid composition that produced high (SseJ-H) and low (SseJ-L) SIEVE scores. The secretion properties of these three peptides were tested using a secretion signal-CyaA fusion assay and their structures systematically probed using circular dichroism, nuclear magnetic resonance, and ion mobility spectrometry-mass spectrometry. The signal-CyaA fusion assay showed that the native and SseJ-H fusion constructs were secreted into J774 macrophage at similar levels via the SPI-2 secretion pathway while secretion of the SseJ-L fusion construct was substantially retarded, suggesting that the SseJ secretion signal was sequence order dependent. The structural studies showed that the SseJ, SseJ-H, and SseJ-L peptides were intrinsically disordered in aqueous solution with only a small predisposition to adopt nascent helical structure in the presence of the powerful structure stabilizing agent, 1

  17. Design study of a normal conducting helical snake for AGS

    CERN Document Server

    Takano, Junpei; Okamura, Masahiro; Roser, Thomas; MacKay, William W; Luccio, Alfredo U; Takano, Koji

    2004-01-01

    A new normal conducting snake magnet is being fabricated for the Alternate Gradient Synchrotron (AGS) at Brookhaven National Laboratory (BNL). In the Relativistic Heavy Ion Collider (RHIC) project, a superconducting type helical dipole magnets had been developed and it performed successfully in high-energy polarized proton acceleration. The new AGS helical snake has the same basic magnetic structure but is more complicated. To achieve no beam shift and no beam deflection in one magnetic device, helical pitches and rotating angles were carefully calculated. Compared to a superconducting magnet, a normal warm magnet must have a large cross- sectional area of conductors which make it difficult to design a magnet with large helical pitch. We developed a modified window frame structure to accommodate the large number of conductors. Its three dimensional magnetic field was simulated by using OPERA3D/TOSCA. 3 Refs.

  18. Molecular Dynamics with Helical Periodic Boundary Conditions

    Czech Academy of Sciences Publication Activity Database

    Kessler, Jiří; Bouř, Petr

    2014-01-01

    Roč. 35, č. 21 (2014), s. 1552-1559 ISSN 0192-8651 R&D Projects: GA ČR GAP208/11/0105; GA MŠk(CZ) LH11033 Grant - others:GA AV ČR(CZ) M200551205; GA MŠk(CZ) LM2010005 Institutional support: RVO:61388963 Keywords : periodic boundary conditions * helical symmetry * molecular dynamics * protein structure * amyloid fibrils Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.589, year: 2014

  19. Simplification of the helical TEN2 laser

    Science.gov (United States)

    Krahn, K.-H.

    1980-04-01

    The observation that the helical TEN2 laser can effectively be simplified by giving up the use of decoupling elements as well as by abolishing the segmentation of the electrode structure is examined. Although, as a consequence of this simplification, the operating pressure range was slightly decreased, the output power could be improved by roughly 30%, a result which is attributed to the new electrode geometry exhibiting lower inductance and lower damping losses.

  20. Crystal Structure of the Minor Pilin CofB, the Initiator of CFA/III Pilus Assembly in Enterotoxigenic Escherichia coli*

    Science.gov (United States)

    Kolappan, Subramania; Ng, Dixon; Yang, Guixiang; Harn, Tony; Craig, Lisa

    2015-01-01

    Type IV pili are extracellular polymers of the major pilin subunit. These subunits are held together in the pilus filament by hydrophobic interactions among their N-terminal α-helices, which also anchor the pilin subunits in the inner membrane prior to pilus assembly. Type IV pilus assembly involves a conserved group of proteins that span the envelope of Gram-negative bacteria. Among these is a set of minor pilins, so named because they share their hydrophobic N-terminal polymerization/membrane anchor segment with the major pilins but are much less abundant. Minor pilins influence pilus assembly and retraction, but their precise functions are not well defined. The Type IV pilus systems of enterotoxigenic Escherichia coli and Vibrio cholerae are among the simplest of Type IV pilus systems and possess only a single minor pilin. Here we show that the enterotoxigenic E. coli minor pilins CofB and LngB are required for assembly of their respective Type IV pili, CFA/III and Longus. Low levels of the minor pilins are optimal for pilus assembly, and CofB can be detected in the pilus fraction. We solved the 2.0 Å crystal structure of N-terminally truncated CofB, revealing a pilin-like protein with an extended C-terminal region composed of two discrete domains connected by flexible linkers. The C-terminal region is required for CofB to initiate pilus assembly. We propose a model for CofB-initiated pilus assembly with implications for understanding filament growth in more complex Type IV pilus systems as well as the related Type II secretion system. PMID:26324721

  1. Crystal Structure of the Minor Pilin CofB, the Initiator of CFA/III Pilus Assembly in Enterotoxigenic Escherichia coli.

    Science.gov (United States)

    Kolappan, Subramania; Ng, Dixon; Yang, Guixiang; Harn, Tony; Craig, Lisa

    2015-10-23

    Type IV pili are extracellular polymers of the major pilin subunit. These subunits are held together in the pilus filament by hydrophobic interactions among their N-terminal α-helices, which also anchor the pilin subunits in the inner membrane prior to pilus assembly. Type IV pilus assembly involves a conserved group of proteins that span the envelope of Gram-negative bacteria. Among these is a set of minor pilins, so named because they share their hydrophobic N-terminal polymerization/membrane anchor segment with the major pilins but are much less abundant. Minor pilins influence pilus assembly and retraction, but their precise functions are not well defined. The Type IV pilus systems of enterotoxigenic Escherichia coli and Vibrio cholerae are among the simplest of Type IV pilus systems and possess only a single minor pilin. Here we show that the enterotoxigenic E. coli minor pilins CofB and LngB are required for assembly of their respective Type IV pili, CFA/III and Longus. Low levels of the minor pilins are optimal for pilus assembly, and CofB can be detected in the pilus fraction. We solved the 2.0 Å crystal structure of N-terminally truncated CofB, revealing a pilin-like protein with an extended C-terminal region composed of two discrete domains connected by flexible linkers. The C-terminal region is required for CofB to initiate pilus assembly. We propose a model for CofB-initiated pilus assembly with implications for understanding filament growth in more complex Type IV pilus systems as well as the related Type II secretion system. © 2015 by The American Society for Biochemistry and Molecular Biology, Inc.

  2. Time-resolved pump and probe x-ray absorption fine structure spectroscopy at beamline P11 at PETRA III

    Energy Technology Data Exchange (ETDEWEB)

    Göries, D., E-mail: dennis.goeries@desy.de; Roedig, P.; Stübe, N.; Meyer, J.; Warmer, M.; Weckert, E.; Meents, A., E-mail: alke.meents@desy.de [DESY Photon Science, Deutsches Elektronen-Synchrotron (DESY), Notkestraße 85, 22607 Hamburg (Germany); Dicke, B.; Naumova, M.; Rübhausen, M. [Center for Free-Electron Laser Science (CFEL), Luruper Chaussee 149, 22761 Hamburg (Germany); Galler, A.; Gawelda, W.; Geßler, P.; Sotoudi Namin, H.; Beckmann, A. [European XFEL, Albert-Einstein Ring 19, 22761 Hamburg (Germany); Britz, A.; Bressler, C. [European XFEL, Albert-Einstein Ring 19, 22761 Hamburg (Germany); The Hamburg Centre for Ultrafast Imaging, Luruper Chaussee 149, 22761 Hamburg (Germany); Schlie, M. [Institut für Experimentalphysik, University of Hamburg, Luruper Chaussee 149, 22761 Hamburg (Germany)

    2016-05-15

    We report about the development and implementation of a new setup for time-resolved X-ray absorption fine structure spectroscopy at beamline P11 utilizing the outstanding source properties of the low-emittance PETRA III synchrotron storage ring in Hamburg. Using a high intensity micrometer-sized X-ray beam in combination with two positional feedback systems, measurements were performed on the transition metal complex fac-Tris[2-phenylpyridinato-C2,N]iridium(III) also referred to as fac-Ir(ppy){sub 3}. This compound is a representative of the phosphorescent iridium(III) complexes, which play an important role in organic light emitting diode (OLED) technology. The experiment could directly prove the anticipated photoinduced charge transfer reaction. Our results further reveal that the temporal resolution of the experiment is limited by the PETRA III X-ray bunch length of ∼103 ps full width at half maximum (FWHM).

  3. III-Nitride Micro and Nano Structures for Solid State Lightning

    KAUST Repository

    Ben Slimane, Ahmed

    2014-08-01

    Visible light emitting diodes (LEDs) are widely used in daily consumer electronics systems, such as general lighting, displays, communication, sensing, and also biomedical applications. To mitigate the ever increasing technology demand, there are tremendous on-going efforts in improving material properties and micro-fabrication techniques. In general, visible LEDs are environmentally friendly, robust and reliable light emitters with small device footprint, and are capable of delivering high luminous efficacy. Typically, LEDs rely on group-III-nitride materials to generate visible light. One of the techniques to generate white light is to coat blue LEDs with yellow phosphor, or ultraviolet (UV) LEDs with red-green-blue (RGB) phosphor. Other scheme relies on combination of RGB LEDs, where high brightness green and blue LEDs are generally grown on robust sapphire substrate. But the current challenges in high threading dislocation density of III-Nitride materials on sapphire or hetero-substrate, phosphor degradation, and bulk-LED mechanical design constraints imposed by the supporting substrate wafer motivate further scientific investigations into strain-engineering, novel reliable phosphor-semiconductor, color-tuning techniques, and transferrable III-nitride vertical LEDs. The current research presents a significant step towards the utilization of annealed porous GaN as a template for subsequent growth of fully relaxed GaN-based epitaxy materials. In our study, we observed significant compressive strain relaxation of 0.41 ± 0.04 GPa in annealed porous GaN fabricated using UV-assisted electroless etching. Moreover the use of GaN nanoparticles with large wavelength tunability and 10 µm InGaN microstructures with different indium composition ushers a new way of making reliable phosphor for white light generation. We also investigate the epitaxial lift-off of InGaN LED structures by selectively etching unintentionally doped GaN sacrificial buffer layer. High Ga

  4. Flexible helical yarn swimmers.

    Science.gov (United States)

    Zakharov, A P; Leshansky, A M; Pismen, L M

    2016-09-01

    We investigate the motion of a flexible Stokesian flagellar swimmer realised as a yarn made of two intertwined elastomer fibres, one active, that can reversibly change its length in response to a local excitation causing transition to the nematic state or swelling, and the other one, a passive isotropic elastomer with identical mechanical properties. A propagating chemical wave may provide an excitation mechanism ensuring a constant length of the excited region. Generally, the swimmer moves along a helical trajectory, and the propagation and rotation velocity are very sensitive to the ratio of the excited region to the pitch of the yarn, as well as to the size of a carried load. External excitation by a moving actuating beam is less effective, unless the direction of the beam is adjusted to rotation of the swimmer.

  5. Growth, structure and phase transitions of epitaxial nanowires of III-V semiconductors

    International Nuclear Information System (INIS)

    Glas, F; Patriarche, G; Harmand, J C

    2010-01-01

    We review and illustrate the impact of TEM on the study of nanowires of non-nitride III-V semiconductors, with particular emphasis on the understanding of the thermodynamics and kinetics of their formation assisted by nano-sized catalyst particles. Besides providing basic information about the morphology of the nanowires and their growth rate as a function of diameter, TEM offers insights into the peculiar crystalline structure that they adopt. We discuss the formation of the unusual wurtzite hexagonal crystalline phase and that of planar stacking defects in these nanowires and show that they are kinetically controlled. We also demonstrate the transformation of wurtzite into cubic sphalerite upon epitaxial burying of the nanowires. Nanowires are particularly interesting in that they allow the fabrication of precisely positioned quantum dots with well-defined geometries. In this respect, we discuss the formation of strained quantum-size inclusions in nanowires, their critical dimensions and the kinetic and thermodynamic factors governing the changes of the crystalline structure that sometimes occur around a hetero-interface.

  6. The management of helical rim keloids with excision, split thickness skin graft and intralesional triamcinolone acetonide

    Directory of Open Access Journals (Sweden)

    Ibrahim Abdul Rasheed

    2014-01-01

    Full Text Available Keloids of the helical rim are disfiguring. A cosmetically acceptable reconstruction is difficult especially in moderate to large sized lesions because the helical rim is a 3-dimensional structure with curved and thin cartilage. We report our experience in the management of moderate (4-10 cm and large (>10 cm helical rim keloids in five patients. Six helical rim keloids were reconstructed. There were four moderate (4-10 cm and two large (>10 cm helical rim keloids. Four were on the right helix and two on the left helix. One patient had bilateral helical rim keloids. The follow-up period ranged from 6 months to 4 years. No secondary surgical revision was required to improve the contour of the reconstructed helical rim. The aesthetic results were satisfactory in all the patients.

  7. Determination of the structure of τdecays in the reaction e+e- → τ+τ- → ρ+ anti ντρ-ντ and a precision measurement of the τ-neutrino helicity

    International Nuclear Information System (INIS)

    Albrecht, H.; Hamacher, T.; Hofmann, R.P.; Kirchhoff, T.; Mankel, R.; Nau, A.; Nowak, S.; Ressing, D.; Schroeder, H.; Schulz, H.D.; Walter, M.; Wurth, R.; Hast, C.; Kapitza, H.; Kolanoski, H.; Kosche, A.; Lange, A.; Lindner, A.; Schieber, M.; Siegmund, T.; Spaan, B.; Thurn, H.; Toepfer, D.; Wegener, D.; Eckstein, P.; Schmidtler, M.; Schramm, M.; Schubert, K.R.; Schwierz, R.; Waldi, R.; Reim, K.; Wegener, H.; Eckmann, R.; Kuipers, H.; Mai, O.; Mundt, R.; Oest, T.; Reiner, R.; Schmidt-Parzefall, W.; Stiewe, J.; Werner, S.; Ehret, K.; Hofmann, W.; Huepper, A.; Knoepfle, K.T.; Spengler, J.; Krieger, P.; MacFarlane, D.B.; Prentice, J.D.; Saull, P.R.B.; Tzamariudaki, K.; Water, R.G. van de; Yoon, T.S.; Frankl, C.; Schneider, M.; Weseler, S.; Kernel, G.; Krizan, P.; Kriznic, E.; Podobnik, T.; Zivko, T.; Balagura, V.; Belyaev, I.; Chechelnitsky, S.; Danilov, M.; Droutskoy, A.; Gershtein, Yu.; Golutvin, A.; Korolko, I.; Kostina, G.; Litvintsev, D.; Lubimov, V.; Pakhlov, P.; Semenov, S.; Snizhko, A.; Tichomirov, I.; Zaitsev, Yu.

    1994-07-01

    Using the ARGUS detector at the DORIS II storage ring we have investigated the Lorentz structure of the electroweak interaction in semi-hadronic τ decays. Spin correlations in the process e + e - →τ + τ - → anti ν τ π + π 0 ν τ π - π 0 are exploited for a measurement of the normalized product of the vector (g V ) and axial vector (g A ) couplings of the τ lepton, γ AV =2 Re{g A g V *}/(vertical stroke g V vertical stroke 2 +vertical stroke g A vertical stroke 2 ). The correlations are sensitive to the product of the couplings in both τ decays: γ AV 2 =γ AV (τ - →ν τ W - )γ AV (τ + → anti ν τ W + ), which can be interpreted as the product of the neutrino helicities: γ AV 2 =-h(ν τ )h( anti ν τ ). The measured value, γ AV 2 =1.044±0.057±0.060, determines the relative sign of the neutrino helicities. Assuming CP invariance, the absolute value {γ AV }=1.022±0.028±0.030 was found to be in excellent agreement with the Standard Model. The contribution of scalar (g S ) or pseudoscalar (g P ) couplings was also investigated. No evidence for a scalar-like coupling was found. (orig.)

  8. High-n helicity-induced shear Alfven eigenmodes

    International Nuclear Information System (INIS)

    Nakajima, N.; Cheng, C.Z.; Okamoto, M.

    1992-05-01

    The high-n Helicity-induced shear Alfven Eigenmodes (HAE) are considered both analytically and numerically for the straight helical magnetic system, where n is the toroidal mode number. The eigenmode equation for the high-n HAE modes is derived along the field line and with the aid of the averaging method is shown to reduce to the Mathieu equation asymptotically. The discrete HAE modes are shown to exist inside the continuum spectrum gaps. The continuous spectrum gaps appear around ω 2 = ω A 2 [N(lι-m)/2] 2 for N = 1,2,.., where ω A is the toroidal Alfven transit frequency, and l, m, and ι are the polarity of helical coils, the toroidal pitch number of helical coils, and the rotational transform, respectively. For the same ω A and ι, the frequency of the helical continuum gap is larger than that of the continuum gap in tokamak plasmas by |l-ι -1 m|. The polarity of helical coils l plays a crucial role in determining the spectrum gaps and the properties of the high-n HAE modes. The spectrum gaps near the magnetic axis are created by the helical ripple with circular flux surfaces for l = 1, and ≥ 3 helicals. For l = 2 helical systems, the spectrum gaps are created by the ellipticity of the flux surfaces. These analytical results for the continuum gaps and the existence of the high-n HAE modes in the continuum gaps are confirmed numerically for the l = 2 case, and we find that the HAE modes exist for mode structures with the even and the odd parities. (author)

  9. Structure and luminescent investigation of new Ln(III)-TTA complexes containing N-methyl-ε-caprolactam as ligand

    Energy Technology Data Exchange (ETDEWEB)

    Borges, Alex Santos, E-mail: alexb@ifes.edu.br [Coordenadoria de Química e Biologia, IFES, Vitória, ES 29040-780 (Brazil); Caliman, Ewerton Valadares [Coordenadoria de Engenharia Metalúrgica, IFES, Vitória, ES 29040-780 (Brazil); Dutra, José Diogo L. [Departamento de Química Fundamental, UFPE, Recife, PE 50590-470 (Brazil); Da Silva, Jeferson G. [Departamento de Farmácia, UFJF, Governador Valadares, MG 35010-17 (Brazil); Araujo, Maria Helena, E-mail: maria.araujo@pq.cnpq.br [Departamento de Química, UFMG, Belo Horizonte, MG 31270-901 (Brazil)

    2016-02-15

    The synthesis and photoluminescent properties of Ln(III)-TTA complexes (Ln=Eu(III) and Sm(III) ions; TTA=3-thenoyltrifluoroacetonate) with N-methyl-ε-caprolactam (NMC) are reported. The Ln complexes were characterized by elemental analysis, complexometric titration with EDTA and infrared spectroscopy. The molecular structures of the [Eu(TTA){sub 3}(NMC)(H{sub 2}O)] and [Sm(TTA){sub 3}(NMC)(H{sub 2}O)]·H{sub 2}O compounds were determined by single crystal X-ray crystallography. In these structures, the three TTA molecules are coordinated to the metal in anionic form as bidentate ligands, while the H{sub 2}O and NMC molecules are coordinated to the metal in neutral form as monodentated ligands. The coordination polyhedron around the Ln(III) atom can be described as square antiprismatic molecular geometry. The geometry of the [Eu(TTA){sub 3}(NMC)(H{sub 2}O)] complex was optimized with the Sparkle/RM1 model for Ln(III) complexes, allowing analysis of intramolecular energy transfer processes of the Eu(III) compound. The spectroscopic properties of the 4f{sup 6} intraconfigurational transitions of the Eu(III) complex were then studied experimentally and theoretically. The low value of emission quantum efficiency of {sup 5}D{sub 0} emitting level (η) of Eu(III) ion (ca. 36%) is due to the vibrational modes of the water molecule that act as luminescence quenching. In addition, the luminescence decay curves, the experimental intensity parameters (Ω{sub λ}), lifetimes (τ), radiative (A{sub rad}) and non-radiative (A{sub nrad}) decay rates, theoretical quantum yield (q{sub cal}) were also determined and discussed. - Highlights: • New Ln-TTA complexes with lactam were obtained and their luminescence investigated. • Jablonsky diagram for the Eu(III) complex shows the main channel for the IET process. • Data confirm the potentiality of the Eu(III) complex to produce red luminescence. • LUMPAC has provided useful information on the luminescence of the Eu(III

  10. Cone structure in patients with usher syndrome type III and mutations in the Clarin 1 gene.

    Science.gov (United States)

    Ratnam, Kavitha; Västinsalo, Hanna; Roorda, Austin; Sankila, Eeva-Marja K; Duncan, Jacque L

    2013-01-01

    To study macular structure and function in patients with Usher syndrome type III (USH3) caused by mutations in the Clarin 1 gene (CLRN1). High-resolution macular images were obtained by adaptive optics scanning laser ophthalmoscopy and spectral domain optical coherence tomography in 3 patients with USH3 and were compared with those of age-similar control subjects. Vision function measures included best-corrected visual acuity, kinetic and static perimetry, and full-field electroretinography. Coding regions of the CLRN1 gene were sequenced. CLRN1 mutations were present in all the patients; a 20-year-old man showed compound heterozygous mutations (p.N48K and p.S188X), and 2 unrelated women aged 25 and 32 years had homozygous mutations (p.N48K). Best-corrected visual acuity ranged from 20/16 to 20/40, with scotomas beginning at 3° eccentricity. The inner segment-outer segment junction or the inner segment ellipsoid band was disrupted within 1° to 4° of the fovea, and the foveal inner and outer segment layers were significantly thinner than normal. Cones near the fovea in patients 1 and 2 showed normal spacing, and the preserved region ended abruptly. Retinal pigment epithelial cells were visible in patient 3 where cones were lost. Cones were observed centrally but not in regions with scotomas, and retinal pigment epithelial cells were visible in regions without cones in patients with CLRN1 mutations. High-resolution measures of retinal structure demonstrate patterns of cone loss associated with CLRN1 mutations. These findings provide insight into the effect of CLRN1 mutations on macular cone structure, which has implications for the development of treatments for USH3. clinicaltrials.gov Identifier: NCT00254605.

  11. Cone Structure in Patients With Usher Syndrome Type III and Mutations in the Clarin 1 Gene

    Science.gov (United States)

    Ratnam, Kavitha; Västinsalo, Hanna; Roorda, Austin; Sankila, Eeva-Marja K.; Duncan, Jacque L.

    2015-01-01

    Objective To study macular structure and function in patients with Usher syndrome type III (USH3) caused by mutations in the Clarin 1 gene (CLRN1). Methods High-resolution macular images were obtained by adaptive optics scanning laser ophthalmoscopy and spectral domain optical coherence tomography in 3 patients with USH3 and were compared with those of age-similar control subjects. Vision function measures included best-corrected visual acuity, kinetic and static perimetry, and full-field electroretinography. Coding regions of the CLRN1 gene were sequenced. Results CLRN1 mutations were present in all the patients; a 20-year-old man showed compound heterozygous mutations (p.N48K and p.S188X), and 2 unrelated women aged 25 and 32 years had homozygous mutations (p.N48K). Best-corrected visual acuity ranged from 20/16 to 20/40, with scotomas beginning at 3° eccentricity. The inner segment-outer segment junction or the inner segment ellipsoid band was disrupted within 1° to 4° of the fovea, and the foveal inner and outer segment layers were significantly thinner than normal. Cones near the fovea in patients 1 and 2 showed normal spacing, and the preserved region ended abruptly. Retinal pigment epithelial cells were visible in patient 3 where cones were lost. Conclusions Cones were observed centrally but not in regions with scotomas, and retinal pigment epithelial cells were visible in regions without cones in patients with CLRN1 mutations. High-resolution measures of retinal structure demonstrate patterns of cone loss associated with CLRN1 mutations. Clinical Relevance These findings provide insight into the effect of CLRN1 mutations on macular cone structure, which has implications for the development of treatments for USH3. Trial Registration clinicaltrials.gov Identifier: NCT00254605 PMID:22964989

  12. Theoretical aspects of magnetic helicity

    International Nuclear Information System (INIS)

    Hammer, J.H.

    1985-01-01

    The magnetic helicity, usually defined as K=integralA.Bdv, where A is the vector potential and B the magnetic field, measures the topological linkage of magnetic fluxes. Helicity manifests itself in the twistedness and knottedness of flux tubes. Its significance is that it is an ideal MHD invariant. While the helicity formalism has proven very useful in understanding reversed field pinch and spheromak behavior, some problems exist in applying the method consistently for complex (e.g., toroidal) conductor geometries or in situations where magnetic flux penetrates conducting walls. Recent work has attempted to generalize K to allow for all possible geometries

  13. Lanthanide(III) complexes of bis-semicarbazone and bis-imine-substituted phenanthroline ligands: solid-state structures, photophysical properties, and anion sensing.

    Science.gov (United States)

    Nadella, Sandeep; Selvakumar, Paulraj M; Suresh, Eringathodi; Subramanian, Palani S; Albrecht, Markus; Giese, Michael; Fröhlich, Roland

    2012-12-21

    Phenanthroline-based hexadentate ligands L(1) and L(2) bearing two achiral semicarbazone or two chiral imine moieties as well as the respective mononuclear complexes incorporating various lanthanide ions, such as La(III), Eu(III), Tb(III), Lu(III), and Y(III) metal ions, were synthesized, and the crystal structures of [ML(1)Cl(3)] (M=La(III), Eu(III), Tb(III), Lu(III), or Y(III)) complexes were determined. Solvent or water molecules act as coligands for the rare-earth metals in addition to halide anions. The big Ln(III) ion exhibits a coordination number (CN) of 10, whereas the corresponding Eu(III), Tb(III), Lu(III), and Y(III) centers with smaller ionic radii show CN=9. Complexes of L(2), namely [ML(2)Cl(3)] (M=Eu(III), Tb(III), Lu(III), or Y(III)) ions could also be prepared. Only the complex of Eu(III) showed red luminescence, whereas all the others were nonluminescent. The emission properties of the Eu derivative can be applied as a photophysical signal for sensing various anions. The addition of phosphate anions leads to a unique change in the luminescence behavior. As a case study, the quenching behavior of adenosine-5'-triphosphate (ATP) was investigated at physiological pH value in an aqueous solvent. A specificity of the sensor for ATP relative to adenosine-5'-diphosphate (ADP) and adenosine-5'-monophosphate (AMP) was found. (31)P NMR spectroscopic studies revealed the formation of a [EuL(2)(ATP)] coordination species. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Helicity evolution at small x

    International Nuclear Information System (INIS)

    Kovchegov, Yuri V.; Pitonyak, Daniel; Sievert, Matthew D.

    2016-01-01

    We construct small-x evolution equations which can be used to calculate quark and anti-quark helicity TMDs and PDFs, along with the g 1 structure function. These evolution equations resum powers of α s ln 2  (1/x) in the polarization-dependent evolution along with the powers of α s ln (1/x) in the unpolarized evolution which includes saturation effects. The equations are written in an operator form in terms of polarization-dependent Wilson line-like operators. While the equations do not close in general, they become closed and self-contained systems of non-linear equations in the large-N c and large-N c   N f limits. As a cross-check, in the ladder approximation, our equations map onto the same ladder limit of the infrared evolution equations for the g 1 structure function derived previously by Bartels, Ermolaev and Ryskin http://dx.doi.org/10.1007/s002880050285.

  15. Unmasking Snake Venom of Bothrops leucurus: Purification and Pharmacological and Structural Characterization of New PLA2 Bleu TX-III

    Science.gov (United States)

    Marangoni, Fábio André; Ponce-Soto, Luis Alberto; Marangoni, Sergio; Landucci, Elen Cristina Teizem

    2013-01-01

    Bleu TX-III was isolated from Bothrops leucurus snake venom on one-step analytical chromatography reverse phase HPLC, was homogeneous on SDS-PAGE, and was confirmed by Q-Tof Ultima API ESI/MS (TOF MS mode) mass spectrometry in 14243.8 Da. Multiple alignments of Bleu TX-III show high degree of homology with basic PLA2 myotoxins from other Bothrops venoms. Our studies on local and systemic myotoxicity “in vivo” reveal that Bleu TX-III is myotoxin with local but not systemic action due to the decrease in the plasmatic CK levels when Bleu TX-III is administrated by intravenous route in mice (dose 1 and 5 μg). And at a dose of 20 μg myotoxin behaves like a local and systemic action. Bleu TX-III induced moderate marked paw edema, evidencing the local increase in vascular permeability. The inflammatory events induced in the mice (I.M.) were investigated. The increase in the levels of IL-1, IL-6, and TNF-α was observed in the plasma. It is concluded that Bleu TX-III induces inflammatory events in this model. The enzymatic phospholipid hydrolysis may be relevant to these phenomena. Bothrops leucurus venom is still not extensively explored, and the knowledge of its toxins separately through the study of structure/function will contribute for a better understanding of its action mechanism. PMID:23509815

  16. Assembly and stoichiometry of the core structure of the bacterial flagellar type III export gate complex.

    Science.gov (United States)

    Fukumura, Takuma; Makino, Fumiaki; Dietsche, Tobias; Kinoshita, Miki; Kato, Takayuki; Wagner, Samuel; Namba, Keiichi; Imada, Katsumi; Minamino, Tohru

    2017-08-01

    The bacterial flagellar type III export apparatus, which is required for flagellar assembly beyond the cell membranes, consists of a transmembrane export gate complex and a cytoplasmic ATPase complex. FlhA, FlhB, FliP, FliQ, and FliR form the gate complex inside the basal body MS ring, although FliO is required for efficient export gate formation in Salmonella enterica. However, it remains unknown how they form the gate complex. Here we report that FliP forms a homohexameric ring with a diameter of 10 nm. Alanine substitutions of conserved Phe-137, Phe-150, and Glu-178 residues in the periplasmic domain of FliP (FliPP) inhibited FliP6 ring formation, suppressing flagellar protein export. FliO formed a 5-nm ring structure with 3 clamp-like structures that bind to the FliP6 ring. The crystal structure of FliPP derived from Thermotoga maritia, and structure-based photo-crosslinking experiments revealed that Phe-150 and Ser-156 of FliPP are involved in the FliP-FliP interactions and that Phe-150, Arg-152, Ser-156, and Pro-158 are responsible for the FliP-FliO interactions. Overexpression of FliP restored motility of a ∆fliO mutant to the wild-type level, suggesting that the FliP6 ring is a functional unit in the export gate complex and that FliO is not part of the final gate structure. Copurification assays revealed that FlhA, FlhB, FliQ, and FliR are associated with the FliO/FliP complex. We propose that the assembly of the export gate complex begins with FliP6 ring formation with the help of the FliO scaffold, followed by FliQ, FliR, and FlhB and finally FlhA during MS ring formation.

  17. Energy and helicity of magnetic torus knots and braids

    Science.gov (United States)

    Oberti, Chiara; Ricca, Renzo L.

    2018-02-01

    By considering steady magnetic fields in the shape of torus knots and unknots in ideal magnetohydrodynamics, we compute some fundamental geometric and physical properties to provide estimates for magnetic energy and helicity. By making use of an appropriate parametrization, we show that knots with dominant toroidal coils that are a good model for solar coronal loops have negligible total torsion contribution to magnetic helicity while writhing number provides a good proxy. Hence, by the algebraic definition of writhe based on crossing numbers, we show that the estimated values of writhe based on image analysis provide reliable information for the exact values of helicity. We also show that magnetic energy is linearly related to helicity, and the effect of the confinement of magnetic field can be expressed in terms of geometric information. These results can find useful application in solar and plasma physics, where braided structures are often present.

  18. Godbillon Vey Helicity and Magnetic Helicity in Magnetohydrodynamics

    Science.gov (United States)

    Webb, G. M.; Hu, Q.; Anco, S.; Zank, G. P.

    2017-12-01

    The Godbillon-Vey invariant arises in homology theory, and algebraic topology, where conditions for a layered family of 2D surfaces forms a 3D manifold were elucidated. The magnetic Godbillon-Vey helicity invariant in magnetohydrodynamics (MHD) is a helicity invariant that occurs for flows, in which the magnetic helicity density hm= A\\cdotB=0 where A is the magnetic vector potential and B is the magnetic induction. Our purpose is to elucidate the evolution of the magnetic Godbillon-Vey field η =A×B/|A|2 and the Godbillon-Vey helicity hgv}= η \\cdot∇ × η in general MHD flows in which the magnetic helicity hm≠q 0. It is shown that hm acts as a source term in the Godbillon-Vey helicity transport equation, in which hm is coupled to hgv via the shear tensor of the background flow. The transport equation for hgv depends on the electric field potential ψ , which is related to the gauge for A, which takes its simplest form for the advected A gauge in which ψ =A\\cdot u where u is the fluid velocity.

  19. Structural Validity of the Dutch-Language Version of the WAIS-III in a Psychiatric Sample

    NARCIS (Netherlands)

    Heijden, P.T. van der; Bos, P. van den; Mol, B.A.W.; Kessels, R.P.C.

    2013-01-01

    The Wechsler Adult Intelligence Scale-Fourth Edition (WAIS-IV; Wechsler, 2008) no longer provides the traditional Verbal IQ and Performance IQ deviation scores. In the current study, we investigated the structural validity of these scores in the scale's predecessor, the WAIS-Third Edition (WAIS-III;

  20. The structural and optical properties of type III human collagen biosynthetic corneal substitutes

    Science.gov (United States)

    Hayes, Sally; Lewis, Phillip; Islam, M. Mirazul; Doutch, James; Sorensen, Thomas; White, Tomas; Griffith, May; Meek, Keith M.

    2015-01-01

    The structural and optical properties of clinically biocompatible, cell-free hydrogels comprised of synthetically cross-linked and moulded recombinant human collagen type III (RHCIII) with and without the incorporation of 2-methacryloyloxyethyl phosphorylcholine (MPC) were assessed using transmission electron microscopy (TEM), X-ray scattering, spectroscopy and refractometry. These findings were examined alongside similarly obtained data from 21 human donor corneas. TEM demonstrated the presence of loosely bundled aggregates of fine collagen filaments within both RHCIII and RHCIII-MPC implants, which X-ray scattering showed to lack D-banding and be preferentially aligned in a uniaxial orientation throughout. This arrangement differs from the predominantly biaxial alignment of collagen fibrils that exists in the human cornea. By virtue of their high water content (90%), very fine collagen filaments (2–9 nm) and lack of cells, the collagen hydrogels were found to transmit almost all incident light in the visible spectrum. They also transmitted a large proportion of UV light compared to the cornea which acts as an effective UV filter. Patients implanted with these hydrogels should be cautious about UV exposure prior to regrowth of the epithelium and in-growth of corneal cells into the implants. PMID:26159106

  1. Crystal structures and Moessbauer spectra of spin-crossover iron(III) complexes of quinquedentate ligands

    International Nuclear Information System (INIS)

    Maeda, Yonezo; Noda, Yosuke; Oshio, Hiroki; Takashima, Yoshimasa; Matsumoto, Naohide

    1994-01-01

    Magnetic properties, Moessbauer spectra and crystal structures of spin-crossover iron(III) complexes with a quinquedentate ligand [FeLX]BPh 4 are reported. X and L denote a unidentate ligand and a quinquedentate ligand, respectively. [Fe(mbpN)(im)]BPh 4 shows spin-crossover behavior in an appropriate organic solvent, and [Fe(mbpN)(lut)]BPh 4 , [Fe(bpN)(py)]BPh 4 and [Fe(salten)X]BPh 4 (X = 4me-py or 2me-im) show spin-crossover behavior in a solid and in an organic solvent. It was found that the ligand field strength of salten was stronger than that of mbpN. The rates of spin-state interexchange in the complexes are as fast as the inverse of the lifetime (1 x 10 -7 s) of the Moessbauer nuclear level. The Moessbauer spectroscopic behavior of [Fe(mbpN)(lut)]BPh 4 and [Fe(bpN)(py)]BPh 4 is different to that of [Fe(salten)X]BPh 4 (X = 4me-py or 2me-im). The difference was ascribed to the different geometrical positions of the corresponding anions. (orig.)

  2. Purification, crystal structure determination and functional characterization of type III antifreeze proteins from the European eelpout Zoarces viviparus

    DEFF Research Database (Denmark)

    Wilkens, Casper; Poulsen, Jens-Christian Navarro; Ramløv, Hans

    2014-01-01

    Antifreeze proteins (AFPs) are essential components of many organisms adaptation to cold temperatures. Fish type III AFPs are divided into two groups, SP isoforms being much less active than QAE1 isoforms. Two type III AFPs from Zoarces viviparus, a QAE1 (ZvAFP13) and an SP (ZvAFP6) isoform......, are here characterized and their crystal structures determined. We conclude that the higher activity of the QAE1 isoforms cannot be attributed to single residues, but rather a combination of structural effects. Furthermore both ZvAFP6 and ZvAFP13 crystal structures have water molecules around T18...... equivalent to the tetrahedral-like waters previously identified in a neutron crystal structure. Interestingly, ZvAFP6 forms dimers in the crystal, with a significant dimer interface. The presence of ZvAFP6 dimers was confirmed in solution by native electrophoresis and gel filtration. To our knowledge...

  3. Nd(III) and Dy(III) coordination compounds based on 1H-tetrazolate-5-acetic acid ligands: Synthesis, crystal structures and catalytic properties

    Energy Technology Data Exchange (ETDEWEB)

    Li Qiaoyun; Chen Dianyu; He Minghua [Jiangsu Laboratory of Advanced Functional Materials, Department of Chemistry and Materials Engineering, Changshu Institute of Technology, Changshu 215500, Jiangsu (China); Yang Gaowen, E-mail: ygwsx@126.com [Jiangsu Laboratory of Advanced Functional Materials, Department of Chemistry and Materials Engineering, Changshu Institute of Technology, Changshu 215500, Jiangsu (China); Shen Lei; Zhai Chun; Shen Wei; Gu Kun; Zhao Jingjing [Jiangsu Laboratory of Advanced Functional Materials, Department of Chemistry and Materials Engineering, Changshu Institute of Technology, Changshu 215500, Jiangsu (China)

    2012-06-15

    Reactions of 1H-tetrazolate-5-acetic acid(H{sub 2}tza) with Nd(NO{sub 3}){sub 3}{center_dot}6H{sub 2}O or Dy(NO{sub 3}){sub 3}{center_dot}6H{sub 2}O with the presence of KOH under solvothermal conditions, produced two new coordination compounds, [M{sub 2}(tza){sub 3}(H{sub 2}O){sub 6}]{center_dot}2H{sub 2}O [M=Nd(1), Dy(2)]. Both compounds were structurally characterized by elemental analysis, IR spectroscopy and single-crystal X-ray diffraction. Compounds 1 and 2 reveal 1D structures via bridging tza as linker. Furthermore, the compounds 1 and 2 showed a specific and good catalytic behavior for the polymerization of styrene, and the polymerization showed controlled characteristics. - Graphical Abstract: Two new coordination compounds, [M{sub 2}(tza){sub 3}(H{sub 2}O){sub 6}]{center_dot}2H{sub 2}O [M=Nd(1), Dy(2)] have been synthesis. 1 and 2 reveal 1D structures via bridging tza as linker, and showed a specific and good catalytic behavior for the polymerization of styrene. Highlights: Black-Right-Pointing-Pointer we have reported two novel compounds formed by H{sub 2}tza and Nd(III) or Dy(III). Black-Right-Pointing-Pointer Compounds 1 and 2 were found to have catalysis property for the photo-polymerization of styrene. Black-Right-Pointing-Pointer The high molecular weight polymers with narrow molecular weight distributions were obtained.

  4. Helicity multiplexed broadband metasurface holograms.

    Science.gov (United States)

    Wen, Dandan; Yue, Fuyong; Li, Guixin; Zheng, Guoxing; Chan, Kinlong; Chen, Shumei; Chen, Ming; Li, King Fai; Wong, Polis Wing Han; Cheah, Kok Wai; Pun, Edwin Yue Bun; Zhang, Shuang; Chen, Xianzhong

    2015-09-10

    Metasurfaces are engineered interfaces that contain a thin layer of plasmonic or dielectric nanostructures capable of manipulating light in a desirable manner. Advances in metasurfaces have led to various practical applications ranging from lensing to holography. Metasurface holograms that can be switched by the polarization state of incident light have been demonstrated for achieving polarization multiplexed functionalities. However, practical application of these devices has been limited by their capability for achieving high efficiency and high image quality. Here we experimentally demonstrate a helicity multiplexed metasurface hologram with high efficiency and good image fidelity over a broad range of frequencies. The metasurface hologram features the combination of two sets of hologram patterns operating with opposite incident helicities. Two symmetrically distributed off-axis images are interchangeable by controlling the helicity of the input light. The demonstrated helicity multiplexed metasurface hologram with its high performance opens avenues for future applications with functionality switchable optical devices.

  5. A Novel Framework Antimony (III) Phosphate: Synthesis and Structure of NaSb 3O 2(PO 4) 2

    Science.gov (United States)

    Adair, Brian A.; de Delgado, Graciela Díaz; Miguel Delgado, J.; Cheetham, Anthony K.

    2000-04-01

    The antimony (III) phosphate, NaSb3O2(PO4)2, is a framework structure built from SbIII and PV centers; orthorhombic, space group Pca21 (No. 29), a=13.944(3), b=6.6822(13), c=20.886(4) Å, V=1946.1(7) Å3, Z=8. Stereochemically active lone pairs of electrons associated with SbIIIO5 and SbIIIO4 polyhedra point into eight-ring channels, approximately 5×7 Å2, which dominate the architecture of the title compound. Charge-compensating sodium cations occupy the remaining space in the channels.

  6. Employing helicity amplitudes for resummation

    International Nuclear Information System (INIS)

    Moult, Ian; Stewart, Iain W.; Tackmann, Frank J.; Waalewijn, Wouter J.; Amsterdam Univ.

    2015-08-01

    Many state-of-the-art QCD calculations for multileg processes use helicity amplitudes as their fundamental ingredients. We construct a simple and easy-to-use helicity operator basis in soft-collinear effective theory (SCET), for which the hard Wilson coefficients from matching QCD onto SCET are directly given in terms of color-ordered helicity amplitudes. Using this basis allows one to seamlessly combine fixed-order helicity amplitudes at any order they are known with a resummation of higher-order logarithmic corrections. In particular, the virtual loop amplitudes can be employed in factorization theorems to make predictions for exclusive jet cross sections without the use of numerical subtraction schemes to handle real-virtual infrared cancellations. We also discuss matching onto SCET in renormalization schemes with helicities in 4- and d-dimensions. To demonstrate that our helicity operator basis is easy to use, we provide an explicit construction of the operator basis, as well as results for the hard matching coefficients, for pp → H+0,1,2 jets, pp → W/Z/γ+0,1,2 jets, and pp → 2,3 jets. These operator bases are completely crossing symmetric, so the results can easily be applied to processes with e + e - and e - p collisions.

  7. Structure determination of a peptide model of the repeated helical domain in Samia cynthia ricini silk fibroin before spinning by a combination of advanced solid-state NMR methods.

    Science.gov (United States)

    Nakazawa, Yasumoto; Asakura, Tetsuo

    2003-06-18

    Fibrous proteins unlike globular proteins, contain repetitive amino acid sequences, giving rise to very regular secondary protein structures. Silk fibroin from a wild silkworm, Samia cynthia ricini, consists of about 100 repeats of alternating polyalanine (poly-Ala) regions of 12-13 residues in length and Gly-rich regions. In this paper, the precise structure of the model peptide, GGAGGGYGGDGG(A)(12)GGAGDGYGAG, which is a typical repeated sequence of the silk fibroin, was determined using a combination of three kinds of solid-state NMR studies; a quantitative use of (13)C CP/MAS NMR chemical shift with conformation-dependent (13)C chemical shift contour plots, 2D spin diffusion (13)C solid-state NMR under off magic angle spinning and rotational echo double resonance. The structure of the model peptide corresponding to the silk fibroin structure before spinning was determined. The torsion angles of the central Ala residue, Ala(19), in the poly-Ala region were determined to be (phi, psi) = (-59 degrees, -48 degrees ) which are values typically associated with alpha-helical structures. However, the torsion angles of the Gly(25) residue adjacent to the C-terminal side of the poly-Ala chain were determined to be (phi, psi) = (-66 degrees, -22 degrees ) and those of Gly(12) and Ala(13) residues at the N-terminal of the poly-Ala chain to be (phi, psi) = (-70 degrees, -30 degrees ). In addition, REDOR experiments indicate that the torsion angles of the two C-terminal Ala residues, Ala(23) and Ala(24), are (phi, psi) = (-66 degrees, -22 degrees ) and those of N-terminal two Ala residues, Ala(13) and Ala(14) are (phi, psi) = (-70 degrees, -30 degrees ). Thus, the local structure of N-terminal and C-terminal residues, and also the neighboring residues of alpha-helical poly-Ala chain in the model peptide is a more strongly wound structure than found in typical alpha-helix structures.

  8. Helical waves in easy-plane antiferromagnets

    Science.gov (United States)

    Semenov, Yuriy G.; Li, Xi-Lai; Xu, Xinyi; Kim, Ki Wook

    2017-12-01

    Effective spin torques can generate the Néel vector oscillations in antiferromagnets (AFMs). Here, it is theoretically shown that these torques applied at one end of a normal AFM strip can excite a helical type of spin wave in the strip whose properties are drastically different from characteristic spin waves. An analysis based on both a Néel vector dynamical equation and the micromagnetic simulation identifies the direction of magnetic anisotropy and the damping factor as the two key parameters determining the dynamics. Helical wave propagation requires the hard axis of the easy-plane AFM to be aligned with the traveling direction, while the damping limits its spatial extent. If the damping is neglected, the calculation leads to a uniform periodic domain wall structure. On the other hand, finite damping decelerates the helical wave rotation around the hard axis, ultimately causing stoppage of its propagation along the strip. With the group velocity staying close to spin-wave velocity at the wave front, the wavelength becomes correspondingly longer away from the excitation point. In a sufficiently short strip, a steady-state oscillation can be established whose frequency is controlled by the waveguide length as well as the excitation energy or torque.

  9. Total scalp irradiation using helical tomotherapy

    International Nuclear Information System (INIS)

    Orton, Nigel; Jaradat, Hazim; Welsh, James; Tome, Wolfgang

    2005-01-01

    Homogeneous irradiation of the scalp poses technical and dosimetric challenges due to the extensive, superficial, curved treatment volume. Conventional treatments on a linear accelerator use multiple matched electron fields or a combination of electron and photon fields. Problems with these techniques include dose heterogeneity in the target due to varying source-to-skin distance (SSD) and angle of beam incidence, significant dose to the brain, and the potential for overdose or underdose at match lines between the fields. Linac-based intensity-modulated radiation therapy (IMRT) plans have similar problems. This work presents treatment plans for total scalp irradiation on a helical tomotherapy machine. Helical tomotherapy is well-suited for scalp irradiation because it has the ability to deliver beamlets that are tangential to the scalp at all points. Helical tomotherapy also avoids problems associated with field matching and use of more than one modality. Tomotherapy treatment plans were generated and are compared to plans for treatment of the same patient on a linac. The resulting tomotherapy plans show more homogeneous target dose and improved critical structure dose when compared to state-of-the-art linac techniques. Target equivalent uniform dose (EUD) for the best tomotherapy plan was slightly higher than for the linac plan, while the volume of brain tissue receiving over 30 Gy was reduced by two thirds. Furthermore, the tomotherapy plan can be more reliably delivered than linac treatments, because the patient is aligned prior to each treatment based on megavoltage computed tomography (MVCT)

  10. Structural features and electronic properties of group-III-, group-IV-, and group-V-doped Si nanocrystallites

    International Nuclear Information System (INIS)

    Ramos, L E; Degoli, Elena; Cantele, G; Ossicini, Stefano; Ninno, D; Furthmueller, J; Bechstedt, F

    2007-01-01

    We investigate the incorporation of group-III (B and Al), group-IV (C and Ge), and group-V (N and P) impurities in Si nanocrystallites. The structural features and electronic properties of doped Si nanocrystallites, which are faceted or spherical-like, are studied by means of an ab initio pseudopotential method including spin polarization. Jahn-Teller distortions occur in the neighborhood of the impurity sites and the bond lengths show a dependence on size and shape of the nanocrystallites. We find that the acceptor (group-III) and donor (group-V) levels become deep as the nanocrystallites become small. The energy difference between the spin-up and spin-down levels of group-III and group-V impurities decreases as the size of the Si nanocrystallite increases and tends to the value calculated for Si bulk. Doping with carbon introduces an impurity-related level in the energy gap of the Si nanocrystallites

  11. Structure and stability of hexa-aqua V(III) cations in vanadium redox flow battery electrolytes.

    Science.gov (United States)

    Vijayakumar, M; Li, Liyu; Nie, Zimin; Yang, Zhenguo; Hu, JianZhi

    2012-08-07

    The vanadium(III) cation structure in mixed acid based electrolyte solution from vanadium redox flow batteries is studied by (17)O and (35/37)Cl nuclear magnetic resonance (NMR) spectroscopy, electronic spectroscopy and density functional theory (DFT) based computational modelling. Both computational and experimental results reveal that the V(III) species can complex with counter anions (sulfate/chlorine) depending on the composition of its solvation sphere. By analyzing the powder precipitate it was found that the formation of sulfate complexed V(III) species is the crucial process in the precipitation reaction. The precipitation occurs through nucleation of neutral species formed through deprotonation and ion-pair formation process. However, the powder precipitate shows a multiphase nature which warrants multiple reaction pathways for precipitation reaction.

  12. Dynamics of three-dimensional radiative structures during RMP assisted detached plasmas on the large helical device and its comparison with EMC3-EIRENE modeling

    Science.gov (United States)

    Pandya, Shwetang N.; Peterson, Byron J.; Kobayashi, Masahiro; Ida, Katsumi; Mukai, Kiyofumi; Sano, Ryuichi; Miyazawa, Junichi; Tanaka, Hirohiko; Masuzaki, Suguru; Akiyama, Tsuyoshi; Motojima, Gen; Ohno, Noriyasu; LHD Experiment Group

    2016-04-01

    The resonant magnetic perturbation (RMP) island introduced in the stochastic edge of the large helical device (LHD) plasma plays an important role in the stabilization of the plasma detachment (Kobayashi et al 2013 Nucl. Fusion 53 093032). The plasma enters in the sustained detachment phase in the presence of an RMP once the line averaged density exceeds a critical value with a given input power. During detachment the enhanced radiation from the stochastic edge of the LHD undergoes several spatiotemporal changes which are studied quantitatively by an infrared imaging video bolometer (IRVB) diagnostic. The experimental results are compared qualitatively and quantitatively with the radiation predicted by the 3D transport simulation with fluid model, EMC3-EIRENE. A fair amount of qualitative agreement, before and after the detachment, is reported. The issue of overestimated radiation from the model is addressed by changing the free parameters in the EMC3-EIRENE code till the total radiation and the radiation profiles match closely, within a factor of two with the experimental observations. A better quantitative match between the model and the experiment is achieved at higher cross-field impurity diffusion coefficient and lower sputtering coefficient after the detachment. In this article a comparison, the first of its kind, is established between the quantified radiation from the experiments and the synthetic image obtained from the simulation code. This exercise is aimed towards validating the model assumptions against the experimentally measured radiation.

  13. Design windows and cost analysis on helical reactors

    International Nuclear Information System (INIS)

    Kozaki, Y.; Imagawa, S.; Sagara, A.

    2007-01-01

    The LHD type helical reactors are characterized by a large major radius but slender helical coil, which give us different approaches for power plants from tokamak reactors. For searching design windows of helical reactors and discussing their potential as power plants, we have developed a mass-cost estimating model linked with system design code (HeliCos), thorough studying the relationships between major plasma parameters and reactor parameters, and weight of major components. In regard to cost data we have much experience through preparing ITER construction. To compare the weight and cost of magnet systems between tokamak and helical reactors, we broke down magnet systems and cost factors, such as weights of super conducting strands, conduits, support structures, and winding unit costs, through estimating ITER cost data basis. Based on FFHR2m1 deign we considered a typical 3 GWth helical plant (LHD type) with the same magnet size, coil major radius Rc 14 m, magnetic energy 120 GJ, but increasing plasma densities. We evaluated the weight and cost of magnet systems of 3 GWth helical plant, the total magnet weights of 16,000ton and costs of 210 BYen, which are similar values of tokamak reactors (10,200 ton, 110 BYen in ITER 2002 report, and 21,900 ton, 275 BYen in ITER FDR1999). The costs of strands and winding occupy 70% of total magnet costs, and influence entire power plants economics. The design windows analysis and comparative economics studies to optimize the main reactor parameters have been carried out. Economics studies show that it is misunderstanding to consider helical coils are too large and too expensive to achieve power plants. But we should notice that the helical reactor design windows and economics are very sensitive to allowable blanket space (depend on ergodic layer conditions) and diverter configuration for decreasing heat loads. (orig.)

  14. Detection of the electronic structure of iron-(iii)-oxo oligomers forming in aqueous solutions.

    Science.gov (United States)

    Seidel, Robert; Kraffert, Katrin; Kabelitz, Anke; Pohl, Marvin N; Kraehnert, Ralph; Emmerling, Franziska; Winter, Bernd

    2017-12-13

    The nature of the small iron-oxo oligomers in iron-(iii) aqueous solutions has a determining effect on the chemical processes that govern the formation of nanoparticles in aqueous phase. Here we report on a liquid-jet photoelectron-spectroscopy experiment for the investigation of the electronic structure of the occurring iron-oxo oligomers in FeCl 3 aqueous solutions. The only iron species in the as-prepared 0.75 M solution are Fe 3+ monomers. Addition of NaOH initiates Fe 3+ hydrolysis which is followed by the formation of iron-oxo oligomers. At small enough NaOH concentrations, corresponding to approximately [OH]/[Fe] = 0.2-0.25 ratio, the iron oligomers can be stabilized for several hours without engaging in further aggregation. Here, we apply a combination of non-resonant as well as iron 2p and oxygen 1s resonant photoelectron spectroscopy from a liquid microjet to detect the electronic structure of the occurring species. Specifically, the oxygen 1s partial electron yield X-ray absorption (PEY-XA) spectra are found to exhibit a peak well below the onset of liquid water and OH - (aq) absorption. The iron 2p absorption gives rise to signal centered between the main absorption bands typical for aqueous Fe 3+ . Absorption bands in both PEY-XA spectra are found to correlate with an enhanced photoelectron peak near 20 eV binding energy, which demonstrates the sensitivity of resonant photoelectron (RPE) spectroscopy to mixing between iron and ligand orbitals. These various signals from the iron-oxo oligomers exhibit maximum intensity at [OH]/[Fe] = 0.25 ratio. For the same ratio, we observe changes in the pH as well as in complementary Raman spectra, which can be assigned to the transition from monomeric to oligomeric species. At approximately [OH]/[Fe] = 0.3 we begin to observe particles larger than 1 nm in radius, detected by small-angle X-ray scattering.

  15. Radio emission from a helical electron beam-plasma system in a twisted magnetic field

    International Nuclear Information System (INIS)

    Krishan, V.

    1982-01-01

    The excitation of electromagnetic radiation near the harmonics of electron plasma frequency from a helical electron beam travelling parallel to a helical magnetic field through a stationary inhomogeneous plasma is studied. The motivation behind this study is to explain the observed characteristics of the type III solar radio bursts and thus to predict the nature of the plasma system responsible for the generation of these radio bursts. (author)

  16. Influence of drill helical direction on exit damage development in drilling carbon fiber reinforced plastic

    Science.gov (United States)

    Bai, Y.; Jia, Z. Y.; Wang, F. J.; Fu, R.; Guo, H. B.; Cheng, D.; Zhang, B. Y.

    2017-06-01

    Drilling is inevitable for CFRP components’ assembling process in the aviation industry. The exit damage frequently occurs and affects the load carrying capacity of components. Consequently, it is of great urgency to enhance drilling exit quality on CFRP components. The article aims to guide the reasonable choice of drill helical direction and effectively reduce exit damage. Exit observation experiments are carried out with left-hand helical, right-hand helical and straight one-shot drill drilling T800S CFRP laminates separately. The development rules of exit damage and delamination factor curves are obtained. Combined with loading conditions and fracture modes of push-out burrs, and thrust force curves, the influence of drill helical direction on exit damage development is derived. It is found that the main fracture modes for left-hand helical, right-hand helical, and straight one-shot drill are mode I, extrusive fracture, mode III respectively. Among them, mode III has the least effect on exit damage development. Meanwhile, the changing rate of thrust force is relative slow for right-hand helical and straight one-shot drill in the thrust force increasing phase of stage II, which is disadvantaged for exit damage development. Therefore, straight one-shot drill’s exit quality is the best.

  17. Self-assembly of a double-helical complex of sodium.

    Science.gov (United States)

    Bell, T W; Jousselin, H

    1994-02-03

    Spontaneous self-organization of helical and multiple-helical molecular structures occurs on several levels in living organisms. Key examples are alpha-helical polypeptides, double-helical nucleic acids and helical protein structures, including F-actin, microtubules and the protein sheath of the tobacco mosaic virus. Although the self-assembly of double-helical transition-metal complexes bears some resemblance to the molecular organization of double-stranded DNA, selection between monohelical, double-helical and triple-helical structures is determined largely by the size and geometrical preference of the tightly bound metal. Here we present an example of double-helical assembly induced by the weaker and non-directional interactions of an alkali-metal ion with an organic ligand that is pre-organized into a coil. We have characterized the resulting complex by two-dimensional NMR and fast-atom-bombardment mass spectrometry. These results provide a step toward the creation of molecular tubes or ion channels consisting of intertwined coils.

  18. Hydrothermal synthesis, crystal structure, luminescent and magnetic properties of a new mononuclear GdIII coordination complex

    Science.gov (United States)

    Coban, Mustafa Burak

    2018-06-01

    A new GdIII coordination complex, {[Gd(2-stp)2(H2O)6].2(4,4'-bipy).4(H2O)}, complex 1, (2-stp = 2-sulfoterephthalate anion and 4,4'-bipy = 4,4'-bipyridine), has been synthesized by hydrothermal method and characterized by elemental analysis, solid state UV-Vis and FT-IR spectroscopy, single-crystal X-ray diffraction, solid state photoluminescence and variable-temperature magnetic measurements. The crystal structure determination shows that GdIII ions are eight coordinated and adopt a distorted square-antiprismatic geometry. Molecules interacting through intra- and intermolecular (O-H⋯O, O-H⋯N) hydrogen bonds in complex 1, give rise to 3D hydrogen bonded structure and the discrete lattice 4,4'-bipy molecules occupy the channel of the 3D structure. π-π stacking interactions also exist 4,4'-bipy-4,4'-bipy and 4,4'-bipy-2-stp molecule rings in 3D structures. Additionally, solid state photoluminescence properties of complex 1 at room temperature have been investigated. Under the excitation of UV light (at 349 nm), the complex 1 exhibited green emissions (at 505 nm) of GdIII ion in the visible region. Furthermore, Variable-temperature magnetic susceptibility and isothermal magnetization as function of external magnetic field studies reveal that complex 1 displays possible antiferromagnetic interaction.

  19. Pulling Helices inside Bacteria: Imperfect Helices and Rings

    Science.gov (United States)

    Allard, Jun F.; Rutenberg, Andrew D.

    2009-04-01

    We study steady-state configurations of intrinsically-straight elastic filaments constrained within rod-shaped bacteria that have applied forces distributed along their length. Perfect steady-state helices result from axial or azimuthal forces applied at filament ends, however azimuthal forces are required for the small pitches observed for MreB filaments within bacteria. Helix-like configurations can result from distributed forces, including coexistence between rings and imperfect helices. Levels of expression and/or bundling of the polymeric protein could mediate this coexistence.

  20. Structure and dynamics of hydrated Fe(II) and Fe(III) ions. Quantum mechanical and molecular mechanical simulations

    International Nuclear Information System (INIS)

    Remsungnen, T.

    2002-11-01

    Classical molecular dynamics (MD) and combined em ab initio quantum mechanical/molecular mechanical molecular dynamics (QM/MM-MD) simulations have been performed to investigate structural, dynamical and energetical properties of Fe(II), and Fe(III) transition metal ions in aqueous solution. In the QM/MM-MD simulations the ion and its first hydration sphere were treated at the Hartree-Fock ab initio quantum mechanical level, while ab initio generated pair plus three-body potentials were employed for the remaining system. For the classical MD simulation the pair plus three-body potential were employed for all ion-water interactions. The coordination number of the first hydration shell is 100 % of 6 in both cases. The number of waters in the second hydration shell obtained from classical simulations are 13.4 and 15.1 for Fe(II) and Fe(III), respectively, while QM/MM-MD gives the values of 12.4 and 13.4 for Fe(II) and Fe(III). The energies of hydration obtained from MD and QM/MM-MD for Fe(II) are 520 and 500 kcal/mol, and for Fe(III) 1160 and 1100 kcal/mol respectively. The mean residence times of water in the second shell obtained from QM/MM-MD are 24 and 48 ps for Fe(II) and Fe(III), respectively. In contrast to the data obtained from classical MD simulation, the QM/MM-MD values are all in good agreement with the experimental data available. These investigations and results clearly indicate that many-body effects are essential for the proper description of all properties of the aqueous solution of both Fe(II) and Fe(III) ions. (author)

  1. Growth, morphology, and structural properties of group-III-nitride nanocolumns and nanodisks

    International Nuclear Information System (INIS)

    Calleja, E.; Ristic, J.; Fernandez-Garrido, S.; Sanchez-Garcia, M.A.; Grandal, J.; Cerutti, L.; Trampert, A.; Jahn, U.; Sanchez, G.; Griol, A.; Sanchez, B.

    2007-01-01

    The growth conditions to achieve group-III-nitride nanocolumns and nanocolumnar heterostructures by plasma-assisted molecular beam epitaxy are studied. The evolution of the nanocolumnar morphology with the growth conditions is determined for (Ga,Al)N and (In,Ga)N nanocolumns. The mechanisms behind the nanocolumnar growth under high N-rich conditions are clarified in the sense that no seeding or catalysts are required, as it is the case in the vapour-liquid-solid model that applies to most nanocolumns grown by metal organic chemical vapour deposition, either with group-III nitrides, II-VI or III-V compounds. Some examples of nanocolumnar heterostructures are given, like quantum disks and cylindrical nanocavities. Preliminary results on the growth of arrays of ordered GaN nanocolumns are reported. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  2. Continuum model for chiral induced spin selectivity in helical molecules

    Energy Technology Data Exchange (ETDEWEB)

    Medina, Ernesto [Centro de Física, Instituto Venezolano de Investigaciones Científicas, 21827, Caracas 1020 A (Venezuela, Bolivarian Republic of); Groupe de Physique Statistique, Institut Jean Lamour, Université de Lorraine, 54506 Vandoeuvre-les-Nancy Cedex (France); Department of Chemistry and Biochemistry, Arizona State University, Tempe, Arizona 85287 (United States); González-Arraga, Luis A. [IMDEA Nanoscience, Cantoblanco, 28049 Madrid (Spain); Finkelstein-Shapiro, Daniel; Mujica, Vladimiro [Department of Chemistry and Biochemistry, Arizona State University, Tempe, Arizona 85287 (United States); Berche, Bertrand [Centro de Física, Instituto Venezolano de Investigaciones Científicas, 21827, Caracas 1020 A (Venezuela, Bolivarian Republic of); Groupe de Physique Statistique, Institut Jean Lamour, Université de Lorraine, 54506 Vandoeuvre-les-Nancy Cedex (France)

    2015-05-21

    A minimal model is exactly solved for electron spin transport on a helix. Electron transport is assumed to be supported by well oriented p{sub z} type orbitals on base molecules forming a staircase of definite chirality. In a tight binding interpretation, the spin-orbit coupling (SOC) opens up an effective π{sub z} − π{sub z} coupling via interbase p{sub x,y} − p{sub z} hopping, introducing spin coupled transport. The resulting continuum model spectrum shows two Kramers doublet transport channels with a gap proportional to the SOC. Each doubly degenerate channel satisfies time reversal symmetry; nevertheless, a bias chooses a transport direction and thus selects for spin orientation. The model predicts (i) which spin orientation is selected depending on chirality and bias, (ii) changes in spin preference as a function of input Fermi level and (iii) back-scattering suppression protected by the SO gap. We compute the spin current with a definite helicity and find it to be proportional to the torsion of the chiral structure and the non-adiabatic Aharonov-Anandan phase. To describe room temperature transport, we assume that the total transmission is the result of a product of coherent steps.

  3. The Dynamics of an Impulsive Predator-Prey System with Stage Structure and Holling Type III Functional Response

    Directory of Open Access Journals (Sweden)

    Zhixiang Ju

    2015-01-01

    Full Text Available Based on the biological resource management of natural resources, a stage-structured predator-prey model with Holling type III functional response, birth pulse, and impulsive harvesting at different moments is proposed in this paper. By applying comparison theorem and some analysis techniques, the global attractivity of predator-extinction periodic solution and the permanence of this system are studied. At last, examples and numerical simulations are given to verify the validity of the main results.

  4. Controllable synthesis, crystal structure and magnetic properties of Monomer-Dimer Cocrystallized MnIII Salen-type composite material

    Science.gov (United States)

    Wu, Qiong; Wu, Wei; Wu, Yongmei; Li, Weili; Qiao, Yongfeng; Wang, Ying; Wang, Baoling

    2018-04-01

    By the reaction of manganese-Schiff-base complexes with penta-anionic Anderson heteropolyanion, a new supramolecular architecture [Mn2(Salen)2(H2O)2][Mn(Salen)(H2O)2]2Na[IMo6O24]·8H2O (1) (salen = N,N‧-ethylene-bis (salicylideneiminate) has been isolated. Compound 1 was characterized by the single-crystal X-ray diffraction, elemental, IR and thermal gravimetric analyses. Structural analysis reveals that the unit cell simultaneously contains MnIII-Salen dimer and monomer cation fragments, for which the Anderson-type polyanions serve as counter anions. In the packing arrangement, all the MnIII dimers are well separated by polyoxometalate units and form tertiary structure together with MnIII monomers. Interestingly, different from the previous work, in the exact same reaction conditions, we are able to template MnIII-Salen complexes into different configurations by varying the charge state of polyanions. Besides, the magnetic properties of 1 were also examined by using both dc and ac magnetic field of the superconducting quantum interference devices. Most importantly, our fitting of the experimental data to a Heisenberg-type spin model shows that there exists a ferromagnetic exchange interaction ∼5 K between the spins (S = 2) on MnIII in the dimer, while antiferromagnetic ones exist among monomers and dimer (∼2 K). This meta-magnetic state could induce a slight spin frustration at low temperature, which would in turn affect the magnetic behavior. In addition, our ac field measurement of the susceptibilities suggests a typical signature for a single-molecule magnet.

  5. Transport barrier in Helical system

    International Nuclear Information System (INIS)

    Ida, Katsumi

    1998-01-01

    Experiments on the transport barrier in Helical plasmas are reviewed. There are two mechanisms of transport improvement, that results in the formation of the transport barrier. One is the improvement of neoclassical transport by reducing the ripple loss with radial electric field, which exist only in helical plasma. The other is the improvement of anomalous transport due to the suppression of fluctuations associated with a radial electric field shear both in tokamak and helical plasma. The formation of the transport barrier can be triggered by the radial electric field shear associated with the transition of the radial electric field (L/H transition or ion-electron root transition) or the peaked density or the optimization of magnetic field shear. The mechanisms of transport barrier formation are also discussed. (author). 60 refs

  6. Generalized helicity and Beltrami fields

    Energy Technology Data Exchange (ETDEWEB)

    Buniy, Roman V., E-mail: roman.buniy@gmail.com [Schmid College of Science, Chapman University, Orange, CA 92866 (United States); Isaac Newton Institute, University of Cambridge, Cambridge, CB3 0EH (United Kingdom); Kephart, Thomas W., E-mail: tom.kephart@gmail.com [Department of Physics and Astronomy, Vanderbilt University, Nashville, TN 37235 (United States); Isaac Newton Institute, University of Cambridge, Cambridge, CB3 0EH (United Kingdom)

    2014-05-15

    We propose covariant and non-abelian generalizations of the magnetic helicity and Beltrami equation. The gauge invariance, variational principle, conserved current, energy–momentum tensor and choice of boundary conditions elucidate the subject. In particular, we prove that any extremal of the Yang–Mills action functional 1/4 ∫{sub Ω}trF{sub μν}F{sup μν}d{sup 4}x subject to the local constraint ε{sup μναβ}trF{sub μν}F{sub αβ}=0 satisfies the covariant non-abelian Beltrami equation. -- Highlights: •We introduce the covariant non-abelian helicity and Beltrami equation. •The Yang–Mills action and instanton term constraint lead to the Beltrami equation. •Solutions of the Beltrami equation conserve helicity.

  7. Generalized helicity and Beltrami fields

    International Nuclear Information System (INIS)

    Buniy, Roman V.; Kephart, Thomas W.

    2014-01-01

    We propose covariant and non-abelian generalizations of the magnetic helicity and Beltrami equation. The gauge invariance, variational principle, conserved current, energy–momentum tensor and choice of boundary conditions elucidate the subject. In particular, we prove that any extremal of the Yang–Mills action functional 1/4 ∫ Ω trF μν F μν d 4 x subject to the local constraint ε μναβ trF μν F αβ =0 satisfies the covariant non-abelian Beltrami equation. -- Highlights: •We introduce the covariant non-abelian helicity and Beltrami equation. •The Yang–Mills action and instanton term constraint lead to the Beltrami equation. •Solutions of the Beltrami equation conserve helicity

  8. Toroidal helical quartz forming machine

    International Nuclear Information System (INIS)

    Hanks, K.W.; Cole, T.R.

    1977-01-01

    The Scyllac fusion experimental machine used 10 cm diameter smooth bore discharge tubes formed into a simple toroidal shape prior to 1974. At about that time, it was discovered that a discharge tube was required to follow the convoluted shape of the load coil. A machine was designed and built to form a fused quartz tube with a toroidal shape. The machine will accommodate quartz tubes from 5 cm to 20 cm diameter forming it into a 4 m toroidal radius with a 1 to 5 cm helical displacement. The machine will also generate a helical shape on a linear tube. Two sets of tubes with different helical radii and wavelengths have been successfully fabricated. The problems encountered with the design and fabrication of this machine are discussed

  9. Synthesis, structural characterization, luminescent properties and theoretical study of three novel lanthanide metal-organic frameworks of Ho(III), Gd(III) and Eu(III) with 2,5-thiophenedicarboxylate anion

    Energy Technology Data Exchange (ETDEWEB)

    Marques, Lippy F. [Instituto de Química, Universidade do Estado do Rio de Janeiro, Rio de Janeiro 20550-013 (Brazil); Correa, Charlane C. [Departamento de Química-ICE, Universidade Federal de Juiz de Fora, Juiz de Fora-MG, 36036-330 (Brazil); Ribeiro, Sidney J.L.; Santos, Molíria V. dos [Institute of Chemistry, São Paulo State University − UNESP, CP 355 Araraquara-SP 14801-970 Brazil (Brazil); Dutra, José Diogo L.; Freire, Ricardo O. [Pople Computational Chemistry Laboratory, Departamento de Química, Universidade Federal de Sergipe, São Cristóvão-SE 49100-000 (Brazil); Machado, Flávia C., E-mail: flavia.machado@ufjf.edu.br [Departamento de Química-ICE, Universidade Federal de Juiz de Fora, Juiz de Fora-MG, 36036-330 (Brazil)

    2015-07-15

    In this paper, the synthesis of three new metal-organic frameworks of lanthanides (LnMOFs) ([Ln{sub 2}(2,5-tdc){sub 3}(dmso){sub 2}]·H{sub 2}O){sub n} (Ln=Ho (1); Gd (2); Eu (3); 2,5-tdc=2,5-thiophenedicarboxylate anion; dmso=dimethylsulfoxide), and their complete characterization, including single crystal X-ray diffraction, FTIR spectroscopy and thermogravimetric analysis are reported. In especial, photophysical properties of Eu(III) complex have been studied in detail via both theoretical and experimental approaches. Crystal structure of (1) reveals that each lanthanide ion is seven-coordinated by oxygen atoms in an overall distorted capped trigonal – prismatic geometry. The 2,5-tdc{sup 2−} ligands connect four Ln(III) centers, adopting (κ{sup 1}–κ{sup 1})–(κ{sup 1}–κ{sup 1})–μ{sub 4} coordination mode, generating an 8-connected uninodal 3D network. In addition, theoretical studies for Eu(III) complex were performed using the Sparkle model for lanthanide complexes. - Graphical abstract: Three new metal-organic frameworks of lanthanides (LnMOFs) ([Ln{sub 2}(2,5-tdc){sub 3}(dmso){sub 2}]·H{sub 2}O){sub n} (Ln=Ho (1); Gd (2); Eu (3); 2,5-tdc=2,5-thiophenedicarboxylate anion; dmso=dimethylsulfoxide), were synthesized and their complete characterization, including single crystal X-ray diffraction, FTIR spectroscopy and thermogravimetric analysis are reported. In especial, photophysical properties of Eu(III) complex have been studied in detail via both theoretical and experimental approaches. - Highlights: • Three new LnMOFs were synthesized and fully characterized. • Ho{sup 3+}, Gd{sup 3+} and Eu{sup 3+} complexes photoluminescence properties were investigated. • Theoretical approaches for Eu{sup 3+} complex luminescence has been performed. • An energy level diagram is used to establish the ligand-to-metal energy transfer. • These metal−organic frameworks can act as light conversion molecular devices.

  10. Signs of helicity in solar prominences and related features

    Science.gov (United States)

    Martin, S.

    This review illustrates several ways to identify the chirality (handedness) of solar prominences (filaments) from their structure and the structure of their surrounding magnetic fields in the chromosphere and corona. For prominences, these structural elements include the axial magnetic field direction, orientation of barbs, and direction of the prominence fine structure. The surrounding structures include the pattern of fibrils beneath the prominences and the pattern of coronal loops above the prominences. These ways of identifying chirality are then interpreted in terms of the formal definitions of helicity to yield a consistent set of one-to-one helicity relationships for all features. The helicity of some prominences can also be independently determined during their eruption by their fine structure, apparent crossings in the line-of-sight of different parts of the same prominence, and by large- scale twist of the prominence structure. Unlike observations of prominences (filaments) observed prior to eruption, in some cases evidence of both signs of helicity are found within the same erupting prominence. This indicates the continued application of forces on the prominences during the eruption process or the possible introduction of force(s) not present during earlier stages of their evolution.

  11. Solid-state nuclear magnetic resonance measurements of HIV fusion peptide 13CO to lipid 31P proximities support similar partially inserted membrane locations of the α helical and β sheet peptide structures.

    Science.gov (United States)

    Gabrys, Charles M; Qiang, Wei; Sun, Yan; Xie, Li; Schmick, Scott D; Weliky, David P

    2013-10-03

    Fusion of the human immunodeficiency virus (HIV) membrane and the host cell membrane is an initial step of infection of the host cell. Fusion is catalyzed by gp41, which is an integral membrane protein of HIV. The fusion peptide (FP) is the ∼25 N-terminal residues of gp41 and is a domain of gp41 that plays a key role in fusion catalysis likely through interaction with the host cell membrane. Much of our understanding of the FP domain has been accomplished with studies of "HFP", i.e., a ∼25-residue peptide composed of the FP sequence but lacking the rest of gp41. HFP catalyzes fusion between membrane vesicles and serves as a model system to understand fusion catalysis. HFP binds to membranes and the membrane location of HFP is likely a significant determinant of fusion catalysis perhaps because the consequent membrane perturbation reduces the fusion activation energy. In the present study, many HFPs were synthesized and differed in the residue position that was (13)CO backbone labeled. Samples were then prepared that each contained a singly (13)CO labeled HFP incorporated into membranes that lacked cholesterol. HFP had distinct molecular populations with either α helical or oligomeric β sheet structure. Proximity between the HFP (13)CO nuclei and (31)P nuclei in the membrane headgroups was probed by solid-state NMR (SSNMR) rotational-echo double-resonance (REDOR) measurements. For many samples, there were distinct (13)CO shifts for the α helical and β sheet structures so that the proximities to (31)P nuclei could be determined for each structure. Data from several differently labeled HFPs were then incorporated into a membrane location model for the particular structure. In addition to the (13)CO labeled residue position, the HFPs also differed in sequence and/or chemical structure. "HFPmn" was a linear peptide that contained the 23 N-terminal residues of gp41. "HFPmn_V2E" contained the V2E mutation that for HIV leads to greatly reduced extent of fusion and

  12. Band structure effects on resonant tunneling in III-V quantum wells versus two-dimensional vertical heterostructures

    Energy Technology Data Exchange (ETDEWEB)

    Campbell, Philip M., E-mail: philip.campbell@gatech.edu [School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332 (United States); Electronic Systems Laboratory, Georgia Tech Research Institute, Atlanta, Georgia 30332 (United States); Tarasov, Alexey; Joiner, Corey A.; Vogel, Eric M. [School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332 (United States); Ready, W. Jud [Electronic Systems Laboratory, Georgia Tech Research Institute, Atlanta, Georgia 30332 (United States)

    2016-01-14

    Since the invention of the Esaki diode, resonant tunneling devices have been of interest for applications including multi-valued logic and communication systems. These devices are characterized by the presence of negative differential resistance in the current-voltage characteristic, resulting from lateral momentum conservation during the tunneling process. While a large amount of research has focused on III-V material systems, such as the GaAs/AlGaAs system, for resonant tunneling devices, poor device performance and device-to-device variability have limited widespread adoption. Recently, the symmetric field-effect transistor (symFET) was proposed as a resonant tunneling device incorporating symmetric 2-D materials, such as transition metal dichalcogenides (TMDs), separated by an interlayer barrier, such as hexagonal boron-nitride. The achievable peak-to-valley ratio for TMD symFETs has been predicted to be higher than has been observed for III-V resonant tunneling devices. This work examines the effect that band structure differences between III-V devices and TMDs has on device performance. It is shown that tunneling between the quantized subbands in III-V devices increases the valley current and decreases device performance, while the interlayer barrier height has a negligible impact on performance for barrier heights greater than approximately 0.5 eV.

  13. Band structure effects on resonant tunneling in III-V quantum wells versus two-dimensional vertical heterostructures

    Science.gov (United States)

    Campbell, Philip M.; Tarasov, Alexey; Joiner, Corey A.; Ready, W. Jud; Vogel, Eric M.

    2016-01-01

    Since the invention of the Esaki diode, resonant tunneling devices have been of interest for applications including multi-valued logic and communication systems. These devices are characterized by the presence of negative differential resistance in the current-voltage characteristic, resulting from lateral momentum conservation during the tunneling process. While a large amount of research has focused on III-V material systems, such as the GaAs/AlGaAs system, for resonant tunneling devices, poor device performance and device-to-device variability have limited widespread adoption. Recently, the symmetric field-effect transistor (symFET) was proposed as a resonant tunneling device incorporating symmetric 2-D materials, such as transition metal dichalcogenides (TMDs), separated by an interlayer barrier, such as hexagonal boron-nitride. The achievable peak-to-valley ratio for TMD symFETs has been predicted to be higher than has been observed for III-V resonant tunneling devices. This work examines the effect that band structure differences between III-V devices and TMDs has on device performance. It is shown that tunneling between the quantized subbands in III-V devices increases the valley current and decreases device performance, while the interlayer barrier height has a negligible impact on performance for barrier heights greater than approximately 0.5 eV.

  14. Helical axis stellarator equilibrium model

    International Nuclear Information System (INIS)

    Koniges, A.E.; Johnson, J.L.

    1985-02-01

    An asymptotic model is developed to study MHD equilibria in toroidal systems with a helical magnetic axis. Using a characteristic coordinate system based on the vacuum field lines, the equilibrium problem is reduced to a two-dimensional generalized partial differential equation of the Grad-Shafranov type. A stellarator-expansion free-boundary equilibrium code is modified to solve the helical-axis equations. The expansion model is used to predict the equilibrium properties of Asperators NP-3 and NP-4. Numerically determined flux surfaces, magnetic well, transform, and shear are presented. The equilibria show a toroidal Shafranov shift

  15. Resonant helical fields in tokamaks

    International Nuclear Information System (INIS)

    Okano, V.

    1990-01-01

    Poincare maps of magnetic field lines of a toroidal helical system were made. The magnetic field is a linear superposition of the magnetic fields produced by a toroidal plasma in equilibrium and by external helical currents. Analytical expression for the Poincare maps was no obtained since the magnetic field do not have symmetry. In order to obtain the maps, the equation minus derivative of l vector times B vector = 0 was numerically integrated. In the Poincare maps, the principal and the secondary magnetic island were observed. (author)

  16. Structural characterization of Am(III) formate complexes. Combining EXAFS spectroscopy with DFT and thermodynamical calculations

    Energy Technology Data Exchange (ETDEWEB)

    Rossberg, Andre [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Molecular Structures; Froehlich, D.R. [Heidelberg Univ. (Germany). Physikalisch-Chemisches Inst.

    2017-06-01

    We used iterative transformation factor analysis (ITFA) in order to isolate the EXAFS spectral contributions of the complexing ligand from a Am(III)/formate pH-series. Thermodynamic calculations were used as constraint for ITFA and for density functional theory (DFT) calculations to identify the coordination mode within the formed complexes.

  17. III-Nitride Micro and Nano Structures for Solid State Lightning

    KAUST Repository

    Ben Slimane, Ahmed

    2014-01-01

    efficacy. Typically, LEDs rely on group-III-nitride materials to generate visible light. One of the techniques to generate white light is to coat blue LEDs with yellow phosphor, or ultraviolet (UV) LEDs with red-green-blue (RGB) phosphor. Other scheme

  18. Structure of Spa15, a type III secretion chaperone from Shigella flexneri with broad specificity

    NARCIS (Netherlands)

    Eerde, André van; Hamiaux, Cyril; Pérez, Javier; Parsot, Claude; Dijkstra, Bauke W.

    2004-01-01

    Type III secretion (TTS) systems are used by many Gram-negative pathogens to inject virulence proteins into the cells of their hosts. Several of these virulence effectors require TTS chaperones that maintain them in a secretion-competent state. Whereas most chaperones bind only one effector, Spa15

  19. Helical system. History and current state of helical research

    International Nuclear Information System (INIS)

    Yokoyama, Masayuki

    2017-01-01

    This paper described the following: (1) history of nuclear fusion research of Japan's original heliotron method, (2) worldwide development of nuclear fusion research based on helical system such as stellarator, and (3) worldwide meaning of large helical device (LHD) aiming to demonstrate the steady-state performance of heliotron type in the parameter area extrapolable to the core plasma, and research results of LHD. LHD demonstrated that the helical system is excellent in steady operation performance at the world's most advanced level. In an experiment using deuterium gas in 2017, LHD achieved to reach 120 million degrees of ion temperature, which is one index of nuclear fusion condition, demonstrated the realization of high-performance plasma capable of extrapolating to future nuclear fusion reactors, and established the foundation for full-scale research toward the realization of nuclear fusion reactor. Besides experimental research, this paper also described the helical-type stationary nuclear fusion prototype reactor, FFHR-d1, which was based on progress of large-scale simulation at the world's most advanced level. A large-scale superconducting stellarator experimental device, W7-X, with the same scale as LHD, started experiment in December 2015, whose current state is also touched on here. (A.O.)

  20. Helicity and evanescent waves. [Energy transport velocity, helicity, Lorentz transformation

    Energy Technology Data Exchange (ETDEWEB)

    Agudin, J L; Platzeck, A M [La Plata Univ. Nacional (Argentina); Albano, J R [Instituto de Astronomia y Fisica del Espacio, Buenos Aires, Argentina

    1978-02-20

    It is shown that the projection of the angular momentum of a circularly polarized electromagnetic evanescent wave along the mean velocity of energy transport (=helicity) can be reverted by a Lorentz transformation, in spite of the fact that this velocity is c.

  1. On the structure and spin states of Fe(III)-EDDHA complexes.

    Science.gov (United States)

    Gómez-Gallego, Mar; Fernández, Israel; Pellico, Daniel; Gutiérrez, Angel; Sierra, Miguel A; Lucena, Juan J

    2006-07-10

    DFT methods are suitable for predicting both the geometries and spin states of EDDHA-Fe(III) complexes. Thus, extensive DFT computational studies have shown that the racemic-Fe(III) EDDHA complex is more stable than the meso isomer, regardless of the spin state of the central iron atom. A comparison of the energy values obtained for the complexes under study has also shown that high-spin (S = 5/2) complexes are more stable than low-spin (S = 1/2) ones. These computational results matched the experimental results of the magnetic susceptibility values of both isomers. In both cases, their behavior has been fitted as being due to isolated high-spin Fe(III) in a distorted octahedral environment. The study of the correlation diagram also confirms the high-spin iron in complex 2b. The geometry optimization of these complexes performed with the standard 3-21G* basis set for hydrogen, carbon, oxygen, and nitrogen and the Hay-Wadt small-core effective core potential (ECP) including a double-xi valence basis set for iron, followed by single-point energy refinement with the 6-31G* basis set, is suitable for predicting both the geometries and the spin-states of EDDHA-Fe(III) complexes. The presence of a high-spin iron in Fe(III)-EDDHA complexes could be the key to understanding their lack of reactivity in electron-transfer processes, either chemically or electrochemically induced, and their resistance to photodegradation.

  2. A structural modification of the two dimensional fuel behaviour analysis code FEMAXI-III with high-speed vectorized operation

    International Nuclear Information System (INIS)

    Yanagisawa, Kazuaki; Ishiguro, Misako; Yamazaki, Takashi; Tokunaga, Yasuo.

    1985-02-01

    Though the two-dimensional fuel behaviour analysis code FEMAXI-III has been developed by JAERI in form of optimized scalar computer code, the call for more efficient code usage generally arized from the recent trends like high burn-up and load follow operation asks the code into further modification stage. A principal aim of the modification is to transform the already implemented scalar type subroutines into vectorized forms to make the programme structure efficiently run on high-speed vector computers. The effort of such structural modification has been finished on a fair way to success. The benchmarking two tests subsequently performed to examine the effect of the modification led us the following concluding remarks: (1) In the first benchmark test, comparatively high-burned three fuel rods that have been irradiated in HBWR, BWR, and PWR condition are prepared. With respect to all cases, a net computing time consumed in the vectorized FEMAXI is approximately 50 % less than that consumed in the original one. (2) In the second benchmark test, a total of 26 PWR fuel rods that have been irradiated in the burn-up ranges of 13-30 MWd/kgU and subsequently power ramped in R2 reactor, Sweden is prepared. In this case the code is purposed to be used for making an envelop of PCI-failure threshold through 26 times code runs. Before coming to the same conclusion, the vectorized FEMAXI-III consumed a net computing time 18 min., while the original FEMAXI-III consumed a computing time 36 min. respectively. (3) The effects obtained from such structural modification are found to be significantly attributed to saving a net computing time in a mechanical calculation in the vectorized FEMAXI-III code. (author)

  3. Synthesis, crystal structure, fluorescent and antioxidation properties of cerium(III) and europium(III) complexes with bis(3-methoxysalicylidene)-3-oxapentane-1,5-diamine

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Xia; Shi, Xinkui; Xu, Yuling; Shen, Kesheng; Mao, Shanshan; Wu, Huilu [School of Chemical and Biological Engineering, Lanzhou Jiaotong University, Gansu (China)

    2017-03-02

    Two aliphatic ether Schiff base lanthanide complexes (Ln = Eu, Ce) with bis(3-methoxysalicylidene)-3-oxapentane-1,5-diamine (Bod), were synthesized and characterized by physicochemical and spectroscopic methods. [Eu(Bod)(NO{sub 3}){sub 3}] (1) is a discrete mononuclear species and [Ce(Bod)(NO{sub 3}){sub 3}DMF]{sub ∞} (2) exhibits an inorganic coordination polymer. In the two complexes, the metal ions both are ten-coordinated and the geometric structure around the Ln{sup III} atom can be described as distorted hexadecahedron. Under excitation at room temperature, the red shift in the fluorescence band of the ligand in the complexes compared with that of the free ligand can be attributed to coordination of the rare earth ions to the ligand. Moreover, the antioxidant activities of the two complexes were investigated. The results demonstrated that the complexes have better scavenging activity than both the ligand and the usual antioxidants on the hydroxyl and superoxide radicals. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  4. Plasmodium vivax antigen discovery based on alpha-helical coiled coil protein motif

    DEFF Research Database (Denmark)

    Céspedes, Nora; Habel, Catherine; Lopez-Perez, Mary

    2014-01-01

    Protein α-helical coiled coil structures that elicit antibody responses, which block critical functions of medically important microorganisms, represent a means for vaccine development. By using bioinformatics algorithms, a total of 50 antigens with α-helical coiled coil motifs orthologous to Pla...

  5. Parameterization and measurements of helical magnetic fields

    International Nuclear Information System (INIS)

    Fischer, W.; Okamura, M.

    1997-01-01

    Magnetic fields with helical symmetry can be parameterized using multipole coefficients (a n , b n ). We present a parameterization that gives the familiar multipole coefficients (a n , b n ) for straight magnets when the helical wavelength tends to infinity. To measure helical fields all methods used for straight magnets can be employed. We show how to convert the results of those measurements to obtain the desired helical multipole coefficients (a n , b n )

  6. Applications of 2D helical vortex dynamics

    DEFF Research Database (Denmark)

    Okulov, Valery; Sørensen, Jens Nørkær

    2010-01-01

    In the paper, we show how the assumption of helical symmetry in the context of 2D helical vortices can be exploited to analyse and to model various cases of rotating flows. From theory, examples of three basic applications of 2D dynamics of helical vortices embedded in flows with helical symmetry...... of the vorticity field are addressed. These included some of the problems related to vortex breakdown, instability of far wakes behind rotors and vortex theory of ideal rotors....

  7. Two-dimensional NMR studies of squash family inhibitors. Sequence-specific proton assignments and secondary structure of reactive-site hydrolyzed Cucurbita maxima trypsin inhibitor III

    Energy Technology Data Exchange (ETDEWEB)

    Krisnamoorthi, R.; Yuxi Gong; Chanlan Sun Lin (Kansas State Univ., Manhattan (United States)); VanderVelde, D. (Univ. of Kansas, Lawrence (United States))

    1992-01-28

    The solution structure of reactive-site hydrolyzed Cucurbita maxima trypsin inhibitor III (CMTI-III*) was investigated by two-dimensional proton nuclear magnetic resonance (2D NMR) spectroscopy. CMTI-III*, prepared by reacting CMTI-III with trypsin which cleaved the Arg5-Ile6 peptide bond, had the two fragments held together by a disulfide linkage. Sequence-specific {sup 1}H NMR resonance assignments were made for all the 29 amino acid residues of the protein. The secondary structure of CMTI-III*, as deduced from NOESY cross peaks and identification of slowly exchanging hydrogens, contains two turns, a 3{sub 10}-helix, and a triple-stranded {beta}-sheet. Sequential proton assignments were also made for the virgin inhibitor, CMTI-III, at pH 4.71, 30C. Comparison of backbone hydrogen chemical shifts of CMTI-III and CMTI-III* revealed significant changes for residues located far away from the reactive-site region as well as for those located near it, indicating tertiary structural changes that are transmitted through most of the 29 residues of the inhibitor protein. These chemical shift changes were relatively small compared to changes that occurred upon hydrolysis of the reactive-site peptide bond between Arg 5 and Ile6 in CMTI-III.

  8. Three-dimensional structural analysis of the group B polysaccharide of Neisseria meningitidis 6275 by two-dimensional NMR: The polysaccharide is suggested to exist in helical conformations in solution

    Energy Technology Data Exchange (ETDEWEB)

    Yamasaki, Ryohei; Bacon, B. (Univ. of California, San Francisco (USA) Veterans Administration Medical Center, San Francisco, CA (USA))

    1991-01-22

    The solution conformations of the group B polysaccharide of Neisseria meningitidis were analyzed by DQF-COSY and pure absorption 2D NOE NMR with three mixing times. The pyranose ring of the sialic acid residue was found to be in the {sup 2}C{sub 5} conformation. The DQF-COSY analysis indicated that the orientations of H6 and H7 and of H7 and H8 are both gauche. In order to overcome the difficulties in analyzing the NOE data due to the two sets of proton overlaps, molecular modeling of {alpha}-2,8-linked sialic acid oligomers was carried out to investigate possible conformers, and theoretical NOE calculations were performed by using CORMA (complete relaxation matrix analysis). The analysis suggests that the polysaccharide adopts helical structures for which the {phi} (defined by O6-C2-O8-C8) and {psi} (C2-O8-C8-C7) angles are in the following ranges: {phi}-60 to 0{degree}, {psi} 115-175{degree} or {phi} 90-120{degree}, {psi}55-175{degree}. The weak affinity of anti-B antibodies for smaller {alpha}-2,8-linked oligosaccharides may be due to the fact that such oligomers are more flexible and may not form an ordered structure as the poly(sialic acid) does.

  9. The helical tomotherapy thread effect

    International Nuclear Information System (INIS)

    Kissick, M.W.; Fenwick, J.; James, J.A.; Jeraj, R.; Kapatoes, J.M.; Keller, H.; Mackie, T.R.; Olivera, G.; Soisson, E.T.

    2005-01-01

    Inherent to helical tomotherapy is a dose variation pattern that manifests as a 'ripple' (peak-to-trough relative to the average). This ripple is the result of helical beam junctioning, completely unique to helical tomotherapy. Pitch is defined as in helical CT, the couch travel distance for a complete gantry rotation relative to the axial beam width at the axis of rotation. Without scattering or beam divergence, an analytical posing of the problem as a simple integral predicts minima near a pitch of 1/n where n is an integer. A convolution-superposition dose calculator (TomoTherapy, Inc.) included all the physics needed to explore the ripple magnitude versus pitch and beam width. The results of the dose calculator and some benchmark measurements demonstrate that the ripple has sharp minima near p=0.86(1/n). The 0.86 factor is empirical and caused by a beam junctioning of the off-axis dose profiles which differ from the axial profiles as well as a long scatter tail of the profiles at depth. For very strong intensity modulation, the 0.86 factor may vary. The authors propose choosing particular minima pitches or using a second delivery that starts 180 deg off-phase from the first to reduce these ripples: 'Double threading'. For current typical pitches and beam widths, however, this effect is small and not clinically important for most situations. Certain extremely large field or high pitch cases, however, may benefit from mitigation of this effect

  10. Iron(iii) bis(pyrazol-1-yl)acetate based decanuclear metallacycles: synthesis, structure, magnetic properties and DFT calculations.

    Science.gov (United States)

    Gajewska, Małgorzata J; Bieńko, Alina; Herchel, Radovan; Haukka, Matti; Jerzykiewicz, Maria; Ożarowski, Andrzej; Drabent, Krzysztof; Hung, Chen-Hsiung

    2016-09-27

    The synthesis, structural aspects, magnetic interpretation and theoretical rationalizations for a new member of the ferric wheel family, a decanuclear iron(iii) complex with the formula [Fe 10 (bdtbpza) 10 (μ 2 -OCH 3 ) 20 ] (1), featuring the N,N,O tridentate bis(3,5-di-tert-butylpyrazol-1-yl)acetate ligand, are reported. The influence of the steric effect on both the core geometry and coordination mode is observed. Temperature dependent (2.0-300 K range) magnetic susceptibility studies carried out on complexes 1 established unequivocally antiferromagnetic (AF) interactions between high-spin iron(iii) centers (S = 5/2), leading to a ground state S = 0. The mechanism of AF intramolecular coupling was proved using a broken-symmetry approach within the density functional method at the B3LYP/def2-TZVP(-f)/def2-SVP level of theory.

  11. Helical bifurcation and tearing mode in a plasma—a description based on Casimir foliation

    International Nuclear Information System (INIS)

    Yoshida, Z; Dewar, R L

    2012-01-01

    The relation between the helical bifurcation of a Taylor relaxed state (a Beltrami equilibrium) and a tearing mode is analyzed in a Hamiltonian framework. Invoking an Eulerian representation of the Hamiltonian, the symplectic operator (defining a Poisson bracket) becomes non-canonical, i.e. the symplectic operator has a nontrivial cokernel (dual to its nullspace), foliating the phase space into level sets of Casimir invariants. A Taylor relaxed state is an equilibrium point on a Casimir (helicity) leaf. Changing the helicity, equilibrium points may bifurcate to produce helical relaxed states; a necessary and sufficient condition for bifurcation is derived. Tearing yields a helical perturbation on an unstable equilibrium, producing a helical structure approximately similar to a helical relaxed state. A slight discrepancy found between the helically bifurcated relaxed state and the linear tearing mode viewed as a perturbed, singular equilibrium state is attributed to a Casimir element (named ‘helical flux’) pertinent to a ‘resonance singularity’ of the non-canonical symplectic operator. While the helical bifurcation can occur at discrete eigenvalues of the Beltrami parameter, the tearing mode, being a singular eigenfunction, exists for an arbitrary Beltrami parameter. Bifurcated Beltrami equilibria appearing on the same helicity leaf are isolated by the helical-flux Casimir foliation. The obstacle preventing the tearing mode to develop in the ideal limit turns out to be the shielding current sheet on the resonant surface, preventing the release of the ‘potential energy’. When this current is dissipated by resistivity, reconnection is allowed and tearing instability occurs. The Δ′ criterion for linear tearing instability of Beltrami equilibria is shown to be directly related to the spectrum of the curl operator. (paper)

  12. TIME EVOLUTION OF CORONAL MAGNETIC HELICITY IN THE FLARING ACTIVE REGION NOAA 10930

    International Nuclear Information System (INIS)

    Park, Sung-Hong; Jing, Ju; Wang Haimin; Chae, Jongchul; Tan, Changyi

    2010-01-01

    To study the three-dimensional (3D) magnetic field topology and its long-term evolution associated with the X3.4 flare of 2006 December 13, we investigate the coronal relative magnetic helicity in the flaring active region (AR) NOAA 10930 during the time period of December 8-14. The coronal helicity is calculated based on the 3D nonlinear force-free magnetic fields reconstructed by the weighted optimization method of Wiegelmann, and is compared with the amount of helicity injected through the photospheric surface of the AR. The helicity injection is determined from the magnetic helicity flux density proposed by Pariat et al. using Solar and Heliospheric Observatory/Michelson Doppler Imager magnetograms. The major findings of this study are the following. (1) The time profile of the coronal helicity shows a good correlation with that of the helicity accumulation by injection through the surface. (2) The coronal helicity of the AR is estimated to be -4.3 x 10 43 Mx 2 just before the X3.4 flare. (3) This flare is preceded not only by a large increase of negative helicity, -3.2 x 10 43 Mx 2 , in the corona over ∼1.5 days but also by noticeable injections of positive helicity through the photospheric surface around the flaring magnetic polarity inversion line during the time period of the channel structure development. We conjecture that the occurrence of the X3.4 flare is involved with the positive helicity injection into an existing system of negative helicity.

  13. Geometric and electronic structures of boron(III)-cored dyes tailored by incorporation of heteroatoms into ligands.

    Science.gov (United States)

    Sun, Lin; Zhang, Fan; Wang, Xinyang; Qiu, Feng; Xue, Minzhao; Tregnago, Giulia; Cacialli, Franco; Osella, Silvio; Beljonne, David; Feng, Xinliang

    2015-03-01

    Complexation of a boron atom with a series of bidentate heterocyclic ligands successfully gives rise to corresponding BF2-chelated heteroarenes, which could be considered as novel boron(III)-cored dyes. These dye molecules exhibit planar structures and expanded π-conjugated backbones due to the locked conformation with a boron center. The geometric and electronic structures of these BF2 complexes can be tailored by embedding heteroatoms in the unique modes to form positional isomer and isoelectronic structures. The structure-property relationship is further elucidated by studying the photophysical properties, electrochemical behavior and quantum-chemical calculations. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Experimental investigation on enhanced heat transfer of vertical condensers with trisection helical baffles

    International Nuclear Information System (INIS)

    Wu, Jiafeng; Zhou, Jiahao; Chen, Yaping; Wang, Mingchao; Dong, Cong; Guo, Ya

    2016-01-01

    Highlights: • Trisection helical baffles are introduced for vertical condenser enhancement. • Condensation in short-section and intermediate drainage is applied in new schemes. • Helical baffles with liquid dam and drainage gaps can promote condenser performance. • Dual-thread baffle scheme is superior to that of single-thread one by about 19%. • Condensation enhancement ratio of helical schemes is 1.5–2.5 over segment one. - Abstract: The vertical condensers have advantages of small occupation area, convenient in assemble or dismantle tube bundle and simple structure etc. However, the low heat transfer performance limits their applications. To enhance the heat transfer, a novel type of vertical condensers was designed by introducing trisection helical baffles with liquid dams and gaps for facilitating condensate drainage. Four configurations of vertical condensers with trisection helical baffle are experimentally studied and compared to a traditional segment baffle condenser. The enhancement ratio of trisection helical baffle schemes is about 1.5–2.5 and the heat transfer coefficient of the dual-thread trisection helical baffle scheme is superior to that of the single-thread one by about 19%. Assistant by the theoretical study, the experimental data is simulated and the condensation enhancement mechanisms by applying trisection helical baffle in vertical condenser are summarized as condensate drainage, short tube construct and reduce steam dead zone functions of the helical baffles.

  15. On the inverse transfer of (non-)helical magnetic energy in a decaying magnetohydrodynamic turbulence

    Science.gov (United States)

    Park, Kiwan

    2017-12-01

    In our conventional understanding, large-scale magnetic fields are thought to originate from an inverse cascade in the presence of magnetic helicity, differential rotation or a magneto-rotational instability. However, as recent simulations have given strong indications that an inverse cascade (transfer) may occur even in the absence of magnetic helicity, the physical origin of this inverse cascade is still not fully understood. We here present two simulations of freely decaying helical and non-helical magnetohydrodynamic (MHD) turbulence. We verified the inverse transfer of helical and non-helical magnetic fields in both cases, but we found the underlying physical principles to be fundamentally different. In the former case, the helical magnetic component leads to an inverse cascade of magnetic energy. We derived a semi-analytic formula for the evolution of large-scale magnetic field using α coefficient and compared it with the simulation data. But in the latter case, the α effect, including other conventional dynamo theories, is not suitable to describe the inverse transfer of non-helical magnetic energy. To obtain a better understanding of the physics at work here, we introduced a 'field structure model' based on the magnetic induction equation in the presence of inhomogeneities. This model illustrates how the curl of the electromotive force leads to the build up of a large-scale magnetic field without the requirement of magnetic helicity. And we applied a quasi-normal approximation to the inverse transfer of magnetic energy.

  16. Single-layer group IV-V and group V-IV-III-VI semiconductors: Structural stability, electronic structures, optical properties, and photocatalysis

    Science.gov (United States)

    Lin, Jia-He; Zhang, Hong; Cheng, Xin-Lu; Miyamoto, Yoshiyuki

    2017-07-01

    Recently, single-layer group III monochalcogenides have attracted both theoretical and experimental interest at their potential applications in photonic devices, electronic devices, and solar energy conversion. Excited by this, we theoretically design two kinds of highly stable single-layer group IV-V (IV =Si ,Ge , and Sn; V =N and P) and group V-IV-III-VI (IV =Si ,Ge , and Sn; V =N and P; III =Al ,Ga , and In; VI =O and S) compounds with the same structures with single-layer group III monochalcogenides via first-principles simulations. By using accurate hybrid functional and quasiparticle methods, we show the single-layer group IV-V and group V-IV-III-VI are indirect bandgap semiconductors with their bandgaps and band edge positions conforming to the criteria of photocatalysts for water splitting. By applying a biaxial strain on single-layer group IV-V, single-layer group IV nitrides show a potential on mechanical sensors due to their bandgaps showing an almost linear response for strain. Furthermore, our calculations show that both single-layer group IV-V and group V-IV-III-VI have absorption from the visible light region to far-ultraviolet region, especially for single-layer SiN-AlO and SnN-InO, which have strong absorption in the visible light region, resulting in excellent potential for solar energy conversion and visible light photocatalytic water splitting. Our research provides valuable insight for finding more potential functional two-dimensional semiconductors applied in optoelectronics, solar energy conversion, and photocatalytic water splitting.

  17. Reply to the paper 'Solar radio type III bursts and coronal density structures' by Y. Leblane and J. de la Noee

    International Nuclear Information System (INIS)

    Mercier, C.

    1978-01-01

    Leblanc and de la Noee used the set of data published by Mercier and Rosenberg (1974) on the type III burst at 169 MHz. They conclude that type III bursts are associated with low density coronal structures and occur in low density regions. It is shown that their methods cannot lead to firm conclusions; some inconsistencies in their results are pointed out. (Auth.)

  18. Crystal structure of the Csm3-Csm4 subcomplex in the type III-A CRISPR-Cas interference complex.

    Science.gov (United States)

    Numata, Tomoyuki; Inanaga, Hideko; Sato, Chikara; Osawa, Takuo

    2015-01-30

    Clustered, regularly interspaced, short palindromic repeat (CRISPR) loci play a pivotal role in the prokaryotic host defense system against invading genetic materials. The CRISPR loci are transcribed to produce CRISPR RNAs (crRNAs), which form interference complexes with CRISPR-associated (Cas) proteins to target the invading nucleic acid for degradation. The interference complex of the type III-A CRISPR-Cas system is composed of five Cas proteins (Csm1-Csm5) and a crRNA, and targets invading DNA. Here, we show that the Csm1, Csm3, and Csm4 proteins from Methanocaldococcus jannaschii form a stable subcomplex. We also report the crystal structure of the M. jannaschii Csm3-Csm4 subcomplex at 3.1Å resolution. The complex structure revealed the presence of a basic concave surface around their interface, suggesting the RNA and/or DNA binding ability of the complex. A gel retardation analysis showed that the Csm3-Csm4 complex binds single-stranded RNA in a non-sequence-specific manner. Csm4 structurally resembles Cmr3, a component of the type III-B CRISPR-Cas interference complex. Based on bioinformatics, we constructed a model structure of the Csm1-Csm4-Csm3 ternary complex, which provides insights into its role in the Csm interference complex. Copyright © 2014 Elsevier Ltd. All rights reserved.

  19. Helicity and potential vorticity in the surface boundary layer turbulence

    Science.gov (United States)

    Chkhetiani, Otto; Kurgansky, Michael; Koprov, Boris; Koprov, Victor

    2016-04-01

    An experimental measurement of all three components of the velocity and vorticity vectors, as well as the temperature and its gradient, and potential vorticity, has been developed using four acoustic anemometers. Anemometers were placed at vertices of a tetrahedron, the horizontal base of which was a rectangular triangle with equal legs, and the upper point was exactly above the top of the right angle. The distance from the surface to the tetrahedron its base was 5.5 m, and the lengths of legs and a vertical edge were 5 m. The measurements were carried out of total duration near 100 hours both in stable and unstable stratification conditions (at the Tsimlyansk Scientific Station in a uniform area of virgin steppe 700 x 650 m, August 2012). A covariance-correlation matrix for turbulent variations in all measured values has been calculated. In the daytime horizontal and vertical components of the helicity are of the order of -0.03 and +0.01 m s-2, respectively. The nighttime signs remain unchanged, but the absolute values are several times smaller. It is confirmed also by statistics of a relative helicity. The cospectra and spectral correlation coefficients have been calculated for all helicity components. The time variations in the components of "instantaneous" relative helicity and potential vorticity are considered. Connections of helicity with Monin-Obukhov length and the wind vertical profile structure are discussed. This work was supported by the Russian Science Foundation (Project No 14-27-00134).

  20. l=1 helical axis heliotron device in Kyoto university

    International Nuclear Information System (INIS)

    Nagasaki, K.; Sano, F.; Mizuuchi, T.; Hanatani, K.; Okada, H.; Obiki, T.

    1999-01-01

    Helical systems are an attractive candidate for magnetic fusion reactor. Recently, there has been great progress in theoretical research of three dimensional magnetic field structures, resulting in several kinds of confinement optimization being proposed for toroidal magnetic confinement system. For example, some sophisticated ideas have appeared on stage such as quasi-helical symmetry and quasi-isodynamic system. To find experimentally which way is the best Optimisation, a new helical axis heliotron device, so called 'Heliotron J', is under construction in the Institute of Advanced Energy, Kyoto University, Japan. In this conference, the basic concept and the present status will be presented. In the conventional plane axis helical system, it was difficult to have both good particle confinement and good MHD stability simultaneously. The goal of Heliotron J project is to clarify their compatibility in the spatial axis toroidal device. The best way for Optimising the helical magnetic field configuration will be explored by investigating the plasma response to the change in the field components. The main subjects for plasma experiment are: demonstration of the existence of good magnetic flux surfaces, reduction of neoclassical transport in collisionless regime, MHD Stabilisation in high β plasma, controllability of bootstrap current, good confinement of high energy particles

  1. Crystal structures of fac-trichloridotris(trimethylphosphane-κPrhodium(III monohydrate and fac-trichloridotris(trimethylphosphane-κPrhodium(III methanol hemisolvate: rhodium structures that are isotypic with their iridium analogs

    Directory of Open Access Journals (Sweden)

    Joseph S. Merola

    2015-02-01

    Full Text Available The crystal structures of two solvates of fac-trichloridotris(trimethylphosphane-κPrhodium(III are reported, i.e. one with water in the crystal lattice, fac-[RhCl3(Me3P3]·H2O, and one with methanol in the crystal lattice, fac-[RhCl3(Me3P3]·0.5CH3OH. These rhodium compounds exhibit distorted octahedral coordination spheres at the metal and are isotypic with the analogous iridium compounds previously reported by us [Merola et al. (2013. Polyhedron, 54, 67–73]. Comparison is made between the rhodium and iridium compounds, highlighting their isostructural relationships.

  2. Crystal structures of fac-tri?chlorido?tris?(tri?methyl?phosphane-?P)rhodium(III) monohydrate and fac-tri?chlorido?tris?(tri?methyl?phosphane-?P)rhodium(III) methanol hemisolvate: rhodium structures that are isotypic with their iridium analogs

    OpenAIRE

    Merola, Joseph S.; Franks, Marion A.

    2015-01-01

    The crystal structures of two solvates of fac-tri-chlorido-tris-(tri-methyl-phosphane-κP)rhodium(III) are reported, i.e. one with water in the crystal lattice, fac-[RhCl3(Me3P)3]·H2O, and one with methanol in the crystal lattice, fac-[RhCl3(Me3P)3]·0.5CH3OH. These rhodium compounds exhibit distorted octahedral coordination spheres at the metal and are isotypic with the analogous iridium compounds previously reported by us [Merola et al. (2013 ▶). Polyhedron, 54, 67-73]. Comparison is made bet...

  3. Synthesis, model and stability of helically coiled carbon nanotubes

    DEFF Research Database (Denmark)

    Fejes, Dora; Raffai, Manuella; Hernadi, Klara

    2013-01-01

    . Our experiments focused on the production and development of catalysts for the synthesis of helically coiled CNTs (carbon nanotubes). The catalysts were tested in the decomposition of acetylene by CCVD (Catalytic Chemical Vapor Deposition) method. The carbon deposit was imaged by TEM (Transmission......Structural model of helically coiled carbon nanotubes is proposed. It is constructed by means of topological coordinate method. Relaxation and cohesive energy calculation are performed by molecular mechanics, using second-generation bond order potential for hydrocarbons introduced by D. W. Brenner...

  4. Experimental measurement of fluid force coefficients for helical tube arrays in air cross flow

    International Nuclear Information System (INIS)

    Shen Shifang; Liu Reilan

    1993-01-01

    A helical coil steam generator is extensively used in the High Temperature Gas Cooled Reactor (HTGCR) and Sodium Cooled Reactor (SCR) nuclear power stations because of its compact structure, good heat-exchange, and small volume. The experimental model is established by the structure parameter of 200MW HTGCR. The fluid elastic instability of helical tube arrays in air cross flow is studied in this experiment, and the fluid force coefficients of helical tube arrays having the same notational direction of two adjacent layers in air cross flow are obtained. As compared to the fluid force coefficients of cylinder tube arrays, the fluid force coefficients of helical tube arrays are smaller in the low velocity area, and greater in the high velocity area. The experimental results help the study of the dynamic characteristics of helical tube arrays in air cross flow

  5. Is gadolinium a helical antiferromagnet or a collinear ferromagnet?

    Indian Academy of Sciences (India)

    that a helical spin structure similar to that prevalent in other heavy rare-earth .... magnetocrystalline anisotropy factor, HK is the uniaxial anisotropy field and MS is .... lends firm support to the observation that the asymptotic critical behaviour of ...

  6. Helicity and other conservation laws in perfect fluid motion

    Science.gov (United States)

    Serre, Denis

    2018-03-01

    In this review paper, we discuss helicity from a geometrical point of view and see how it applies to the motion of a perfect fluid. We discuss its relation with the Hamiltonian structure, and then its extension to arbitrary space dimensions. We also comment about the existence of additional conservation laws for the Euler equation, and its unlikely integrability in Liouville's sense.

  7. Study of III-V semiconductor band structure by synchrotron photoemission

    International Nuclear Information System (INIS)

    Williams, G.P.; Cerrina, F.; Anderson, J.; Lapeyre, G.J.; Smith, R.J.; Hermanson, J.; Knapp, J.A.

    1982-01-01

    Angle-resolved synchrotron photoemission studies of six III-V semiconductors have been carried out. For emission normal to the (110) plane of these materials, peaks in the experimental spectra were identified with the bands involved in the transitions, and the critical point energies X 3 , X 5 , and Σ 1 /sup min/, were determined. The data indicate that k perpendicular is conserved in the transitions. Comparison of the data with theoretical bands permits an evaluation of k perpendicular associated with the experimentally observed transition, and from this information the bands were plotted out

  8. Highly Selective Phosphatidylinositol 4-Kinase III beta Inhibitors and Structural Insight into Their Mode of Action

    Czech Academy of Sciences Publication Activity Database

    Mejdrová, Ivana; Chalupská, Dominika; Kögler, Martin; Šála, Michal; Plačková, Pavla; Bäumlová, Adriana; Hřebabecký, Hubert; Procházková, Eliška; Dejmek, Milan; Guillon, Rémi; Strunin, Dmytro; Weber, Jan; Lee, G.; Birkuš, G.; Mertlíková-Kaiserová, Helena; Bouřa, Evžen; Nencka, Radim

    2015-01-01

    Roč. 58, č. 9 (2015), s. 3767-3793 ISSN 0022-2623 R&D Projects: GA MŠk LO1302; GA ČR GA15-09310S; GA ČR GJ15-21030Y EU Projects: European Commission(XE) 333916 - STARPI4K Institutional support: RVO:61388963 Keywords : phosphatidylinositol 4-kinase III beta * broad-spectrum antiviral agents * positive-sense RNA viruses Subject RIV: CC - Organic Chemistry Impact factor: 5.589, year: 2015

  9. Conformal avoidance helical tomotherapy for dogs with nasopharyngeal tumors

    International Nuclear Information System (INIS)

    Welsh, J.S.; Turek, M.; Mackie, T.R.; Miller, P.; Mehta, M.P.; Forrest, L.J.

    2003-01-01

    Helical tomotherapy provides a unique means of delivering intensity-modulated radiation therapy (IMRT) using a novel treatment unit, which merges features of a linear accelerator with a helical CT scanner. Thanks to the CT imaging capacity, targeted regions can be visualized prior to, during, or immediately after each treatment. Such image-guidance through megavoltage CT will allow the realization and refinement of the concept of adaptive radiotherapy - the reconstruction of the actually delivered daily dose (as opposed to planned dose) accompanied by prescription adjustments when appropriate. In addition to this unique feature, helical tomotherapy promises further improvements in the specific avoidance of critical normal structures, i.e. conformal avoidance, the counterpart of conformal therapy. The first definitive treatment protocol using helical tomotherapy is presently underway for dogs with nasopharyngeal tumors. In general, such tumors can be treated with conventional external beam radiation therapy but at the cost of severe ocular toxicity due to the anatomy of the canine head. These are readily measurable toxicities and are almost universal in incidence; therefore, the canine nasopharyngeal tumor presents an ideal model to assess the ability to conformally avoid critical structures. It is hoped that conformal avoidance helical tomotherapy will improve tumor control via dose-escalation while reducing ocular toxicity in these veterinary patients. A total of 10 fractions are scheduled for these patients; the first 3 dogs have all received at least 7 fractions delivered via helical tomotherapy. Although preliminary, the first 3 dogs treated have not shown any evidence of ocular toxicity in this ongoing study

  10. Hydration structures of U(III) and U(IV) ions from ab initio molecular dynamics simulations

    International Nuclear Information System (INIS)

    Leung, Kevin; Nenoff, Tina M.

    2012-01-01

    We apply DFT+U-based ab initio molecular dynamics simulations to study the hydration structures of U(III) and U(IV) ions, pertinent to redox reactions associated with uranium salts in aqueous media. U(III) is predicted to be coordinated to 8 water molecules, while U(IV) has a hydration number between 7 and 8. At least one of the innershell water molecules of the hydrated U(IV) complex becomes spontaneously deprotonated. As a result, the U(IV)–O pair correlation function exhibits a satellite peak at 2.15 Å associated with the shorter U(IV)–(OH − ) bond. This feature is not accounted for in analysis of extended x-ray absorption fine structure and x-ray adsorption near edge structure measurements, which yield higher estimates of U(IV) hydration numbers. This suggests that it may be useful to include the effect of possible hydrolysis in future interpretation of experiments, especially when the experimental pH is close to the reported hydrolysis equilibrium constant value.

  11. Generalized helicity and its time derivative

    International Nuclear Information System (INIS)

    Jarboe, T.R.; Marklin, G.J.

    1985-01-01

    Spheromaks can be sustained against resistive decay by helicity injection because they tend to obey the minimum energy principle. This principle states that a plasma-laden magnetic configuration will relax to a state of minimum energy subject to the constraint that the magnetic helicity is conserved. Use of helicity as a constraint on the minimization of energy was first proposed by Woltjer in connection with astrophysical phenomena. Helicity does decay on the resistive diffusion time. However, if helicity is created and made to flow continuoiusly into a confinement geometry, these additional linked fluxes can relax and sustain the configuration indefinitely against the resistive decay. In this paper we will present an extension of the definition of helicity to include systems where B vector can penetrate the boundary and the penetration can be varying in time. We then discuss the sustainment of RFPs and spheromaks in terms of helicity injection

  12. Ferromagnetic dinuclear mixed-valence Mn(II)/Mn(III) complexes: building blocks for the higher nuclearity complexes. structure, magnetic properties, and density functional theory calculations.

    Science.gov (United States)

    Hänninen, Mikko M; Välivaara, Juha; Mota, Antonio J; Colacio, Enrique; Lloret, Francesc; Sillanpää, Reijo

    2013-02-18

    A series of six mixed-valence Mn(II)/Mn(III) dinuclear complexes were synthesized and characterized by X-ray diffraction. The reactivity of the complexes was surveyed, and structures of three additional trinuclear mixed-valence Mn(III)/Mn(II)/Mn(III) species were resolved. The magnetic properties of the complexes were studied in detail both experimentally and theoretically. All dinuclear complexes show ferromagnetic intramolecular interactions, which were justified on the basis of the electronic structures of the Mn(II) and Mn(III) ions. The large Mn(II)-O-Mn(III) bond angle and small distortion of the Mn(II) cation from the ideal square pyramidal geometry were shown to enhance the ferromagnetic interactions since these geometrical conditions seem to favor the orthogonal arrangement of the magnetic orbitals.

  13. Half-metallicity and electronic structures for carbon-doped group III-nitrides: Calculated with a modified Becke-Johnson potential

    Science.gov (United States)

    Fan, Shuai-wei; Wang, Ri-gao; Xu, Pemg

    2016-09-01

    The electronic structures and magnetism for carbon-doped group III-nitrides are investigated by utilizing the first principle method with the modified Becke-Johnson potential. Calculations show that carbon substituting cations (anions) would induce the group III-nitrides to be paramagnetic metals (half-metallic ferromagnets). Single carbon substituting nitrogen could produce 1.00μB magnetic moment. Electronic structures indicate that the carriers-mediated double-exchange interaction plays a crucial role in forming the ferromagnetism. Based on the mean-field theory, the Curie temperature for carbon-doped group III-nitrides would be above the room temperature. Negative chemical pair interactions imply that carbon dopants tend to form clustering distribution in group III-nitrides. The nitrogen vacancy would make the carbon-doped group III-nitrides lose the half-metallic ferromagnetism.

  14. Lack of immunogenicity of ice structuring protein type III HPLC12 preparation administered by the oral route to human volunteers

    DEFF Research Database (Denmark)

    Crevel, R W R; Cooper, K J; Poulsen, Lars K.

    2007-01-01

    Before a novel protein can be used in foods, its potential allergenicity must be assessed. In this study, healthy volunteers consumed ice structuring protein (ISP) Type III preparation or a control material 5 days a week for a total of 8 weeks. General measures of health were recorded during...... background against which to interpret the results. Nevertheless, the absence of an immune response using a protocol which could have been expected to result in a response with a strongly immunogenic protein, confirms the conclusions of earlier published work, and attests to the lack of allergenicity of ISP...

  15. Synthetic structural and biochemical studies of coordination compounds of Bismuth (III) with Schiff bases of sulpha drugs

    International Nuclear Information System (INIS)

    Khan, Shahina; Gupta, M.K.; Varshney, S; Varshney, A.K.

    2006-01-01

    The reactions of Bismuth trichloride with Schiff's bases derived from sulpha drugs in 1:1 molar ratio leads to the formation of a new series of coordination compound of Bismuth (III). Their structures have been confirmed on the basis of elemental analysis, ultraviolet, infrared and multinuclear magnetic resonance (1H 13C) spectral studies. The antimicrobial activities of the ligands and their coordination compound have been screened in vitro against the organism Escherichia coli, Stuplhylococus crureus, Prouteus mirabilis, Bacillus thuren giensis, penicilliurn cf.vsogenum, Aspergillns raiger and Fusarium Oxysporum. (author)

  16. Ruby-Helix: an implementation of helical image processing based on object-oriented scripting language.

    Science.gov (United States)

    Metlagel, Zoltan; Kikkawa, Yayoi S; Kikkawa, Masahide

    2007-01-01

    Helical image analysis in combination with electron microscopy has been used to study three-dimensional structures of various biological filaments or tubes, such as microtubules, actin filaments, and bacterial flagella. A number of packages have been developed to carry out helical image analysis. Some biological specimens, however, have a symmetry break (seam) in their three-dimensional structure, even though their subunits are mostly arranged in a helical manner. We refer to these objects as "asymmetric helices". All the existing packages are designed for helically symmetric specimens, and do not allow analysis of asymmetric helical objects, such as microtubules with seams. Here, we describe Ruby-Helix, a new set of programs for the analysis of "helical" objects with or without a seam. Ruby-Helix is built on top of the Ruby programming language and is the first implementation of asymmetric helical reconstruction for practical image analysis. It also allows easier and semi-automated analysis, performing iterative unbending and accurate determination of the repeat length. As a result, Ruby-Helix enables us to analyze motor-microtubule complexes with higher throughput to higher resolution.

  17. A helical scintillating fiber hodoscope

    CERN Document Server

    Altmeier, M; Bisplinghoff, J; Bissel, T; Bollmann, R; Busch, M; Büsser, K; Colberg, T; Demiroers, L; Diehl, O; Dohrmann, F; Engelhardt, H P; Eversheim, P D; Felden, O; Gebel, R; Glende, M; Greiff, J; Gross, A; Gross-Hardt, R; Hinterberger, F; Jahn, R; Jeske, M; Jonas, E; Krause, H; Lahr, U; Langkau, R; Lindemann, T; Lindlein, J; Maier, R; Maschuw, R; Mayer-Kuckuck, T; Meinerzhagen, A; Naehle, O; Pfuff, M; Prasuhn, D; Rohdjess, H; Rosendaal, D; Von Rossen, P; Sanz, B; Schirm, N; Schulz-Rojahn, M; Schwarz, V; Scobel, W; Thomas, S; Trelle, H J; Weise, E; Wellinghausen, A; Wiedmann, W; Woller, K; Ziegler, R

    1999-01-01

    A novel scintillating fiber hodoscope in helically cylindric geometry has been developed for detection of low multiplicity events of fast protons and other light charged particles in the internal target experiment EDDA at the Cooler Synchrotron COSY. The hodoscope consists of 640 scintillating fibers (2.5 mm diameter), arranged in four layers surrounding the COSY beam pipe. The fibers are helically wound in opposing directions and read out individually using 16-channel photomultipliers connected to a modified commercial encoding system. The detector covers an angular range of 9 deg. <= THETA<=72 deg. and 0 deg. <=phi (cursive,open) Greek<=360 deg. in the lab frame. The detector length is 590 mm, the inner diameter 161 mm. Geometry and granularity of the hodoscope afford a position resolution of about 1.3 mm. The detector design took into consideration a maximum of reliability and a minimum of maintenance. An LED array may be used for monitoring purposes. (author)

  18. Helical CT of ureteral disease

    International Nuclear Information System (INIS)

    Cikman, Pablo; Bengio, Ruben; Bulacio, Javier; Zirulnik, Esteban; Garimaldi, Jorge

    2000-01-01

    Among the new applications of helical CT is the study of the ureteral pathology. The objective of this paper was to evaluate patients with suspected pathology of this organ and the repercussion in the therapeutic plans. We studied 23 patients with a helical CT protocol, without IV contrast injection and performed multiplanar reconstruction (MPR). We called this procedure Pielo CT. Thirteen ureteral stones were detected, 6 calculi, 2 urinary tract tumors, dilatation of the system in a patient with neo-bladder. In 2 patients, in whom ureteral pathology was ruled out, we found other alterations that explained the symptoms, (gallbladder stones, disk protrusion). The Pielo CT let decide a therapeutical approach in 20 or 21 patients with ureteral pathology. (author)

  19. Helical type thermonuclear device and control method

    International Nuclear Information System (INIS)

    Ishigaki, Yukio.

    1990-01-01

    In a conventional helical type thermonuclear device, electric current flows in the toroidal direction under magnetic fields of helical coils and vertical magnetic coils, by which a circulating electric field is caused. Therefore, there is a problem that electrons as a seed are generated by cosmic rays, etc., the electrons are confined in a magnetic field boundary, are accelerated by the circulating electric field, to reach a high energy level, collide against structures in a vacuum vessel and emit a great amount of X-rays. Then, compensation coils for offsetting the magnetic fields generated upon energization and deenergization of the vertical magnetic coils and the power source therefor are disposed at the positions opposing to each other on both sides of the vertical magnetic coils for controlling the variation coefficient rate of electric current upon energization and deenergization of the vertical magnetic coils. Since the compensation coils also offset the magnetic field generated upon energization and deenergization of the vertical magnetic field coils by this control, the circulating magnetic field is not caused in the vacuum vessel to reduce the X-ray radiation by electrons at high energy level. (N.H.)

  20. Helicity formalism and spin effects

    International Nuclear Information System (INIS)

    Anselmino, M.; Caruso, F.; Piovano, U.

    1990-01-01

    The helicity formalism and the technique to compute amplitudes for interaction processes involving leptons, quarks, photons and gluons are reviewed. Explicit calculations and examples of exploitation of symmetry properties are shown. The formalism is then applied to the discussion of several hadronic processes and spin effects: the experimental data, when related to the properties of the elementary constituent interactions, show many not understood features. Also the nucleon spin problem is briefly reviewed. (author)

  1. Radiation characteristics of helical tomotherapy

    International Nuclear Information System (INIS)

    Jeraj, Robert; Mackie, Thomas R.; Balog, John; Olivera, Gustavo; Pearson, Dave; Kapatoes, Jeff; Ruchala, Ken; Reckwerdt, Paul

    2004-01-01

    Helical tomotherapy is a dedicated intensity modulated radiation therapy (IMRT) system with on-board imaging capability (MVCT) and therefore differs from conventional treatment units. Different design goals resulted in some distinctive radiation field characteristics. The most significant differences in the design are the lack of flattening filter, increased shielding of the collimators, treatment and imaging operation modes and narrow fan beam delivery. Radiation characteristics of the helical tomotherapy system, sensitivity studies of various incident electron beam parameters and radiation safety analyses are presented here. It was determined that the photon beam energy spectrum of helical tomotherapy is similar to that of more conventional radiation treatment units. The two operational modes of the system result in different nominal energies of the incident electron beam with approximately 6 MeV and 3.5 MeV in the treatment and imaging modes, respectively. The off-axis mean energy dependence is much lower than in conventional radiotherapy units with less than 5% variation across the field, which is the consequence of the absent flattening filter. For the same reason the transverse profile exhibits the characteristic conical shape resulting in a 2-fold increase of the beam intensity in the center. The radiation leakage outside the field was found to be negligible at less than 0.05% because of the increased shielding of the collimators. At this level the in-field scattering is a dominant source of the radiation outside the field and thus a narrow field treatment does not result in the increased leakage. The sensitivity studies showed increased sensitivity on the incident electron position because of the narrow fan beam delivery and high sensitivity on the incident electron energy, as common to other treatment systems. All in all, it was determined that helical tomotherapy is a system with some unique radiation characteristics, which have been to a large extent

  2. The Structures of Coiled-Coil Domains from Type III Secretion System Translocators Reveal Homology to Pore-Forming Toxins

    Energy Technology Data Exchange (ETDEWEB)

    Barta, Michael L.; Dickenson, Nicholas E.; Patil, Mrinalini; Keightley, Andrew; Wyckoff, Gerald J.; Picking, William D.; Picking, Wendy L.; Geisbrecht, Brian V. (UMKC); (OKLU)

    2012-03-26

    Many pathogenic Gram-negative bacteria utilize type III secretion systems (T3SSs) to alter the normal functions of target cells. Shigella flexneri uses its T3SS to invade human intestinal cells to cause bacillary dysentery (shigellosis) that is responsible for over one million deaths per year. The Shigella type III secretion apparatus is composed of a basal body spanning both bacterial membranes and an exposed oligomeric needle. Host altering effectors are secreted through this energized unidirectional conduit to promote bacterial invasion. The active needle tip complex of S. flexneri is composed of a tip protein, IpaD, and two pore-forming translocators, IpaB and IpaC. While the atomic structure of IpaD has been elucidated and studied, structural data on the hydrophobic translocators from the T3SS family remain elusive. We present here the crystal structures of a protease-stable fragment identified within the N-terminal regions of IpaB from S. flexneri and SipB from Salmonella enterica serovar Typhimurium determined at 2.1 {angstrom} and 2.8 {angstrom} limiting resolution, respectively. These newly identified domains are composed of extended-length (114 {angstrom} in IpaB and 71 {angstrom} in SipB) coiled-coil motifs that display a high degree of structural homology to one another despite the fact that they share only 21% sequence identity. Further structural comparisons also reveal substantial similarity to the coiled-coil regions of pore-forming proteins from other Gram-negative pathogens, notably, colicin Ia. This suggests that these mechanistically separate and functionally distinct membrane-targeting proteins may have diverged from a common ancestor during the course of pathogen-specific evolutionary events.

  3. The electronic structure of adducts derived from tris(cyclopentadienyl)-lanthanide(III)

    International Nuclear Information System (INIS)

    Amberger, H.D.; Edelstein, N.M.

    1985-01-01

    On the basis of magneto-optical and optical data of adducts derived from tris (eta/sup 5/-cyclopentadienyl)-lanthanide(III) (Ln = Pr, Nd, Er) the underlying crystal field (CF) splitting patterns could be derived. Fitting the parameters of an empirical Hamiltonian to these CF splitting patterns, the CF eigenvalues and CF eigenfunctions were obtained. By means of these data the experimental temperature dependence of the paramagnetic susceptibility could be reproduced by choosing orbital reduction factors between 0.950 and 0.975, respectively. The contact contribution of the /sup 1/H-NMR shifts of the cyclopentadienide protons of Cp/sub 3/Pr . CNC/sub 6/H/sub 11/ could be simulated by adopting a hyperfine coupling parameter A/sub F/ = vertical bar 0.236 vertical bar MHz

  4. Crystal structures of MW1337R and lin2004: Representatives of a novel protein family that adopt a four-helical bundle fold

    Energy Technology Data Exchange (ETDEWEB)

    Kozbial, Piotr; Xu, Qingping; Chiu, Hsiu-Ju; McMullan, Daniel; Krishna, S. Sri; Miller, Mitchell D.; Abdubek, Polat; Acosta, Claire; Astakhova, Tamara; Axelrod, Herbert L.; Carlton, Dennis; Clayton, Thomas; Deller, Marc; Duan, Lian; Elias, Ylva; Elsliger, Marc-André; Feuerhelm, Julie; Grzechnik, Slawomir K.; Hale, Joanna; Han, Gye Won; Jaroszewski, Lukasz; Jin, Kevin K.; Klock, Heath E.; Knuth, Mark W.; Koesema, Eric; Kumar, Abhinav; Marciano, David; Morse, Andrew T.; Murphy, Kevin D.; Nigoghossian, Edward; Okach, Linda; Oommachen, Silvya; Reyes, Ron; Rife, Christopher L.; Spraggon, Glen; Trout, Christina V.; ban den Bedem, Henry; Weekes, Dana; White, Aprilfawn; Wolf, Guenter; Zubieta, Chloe; Hodgson, Keith O.; Wooley, John; Deacon, Ashley M.; Godzik, Adam; Lesley, Scott A.; Wilson, Ian A. (Scripps); (SSRL); (JCSG); (UCSD); (Burnham)

    2009-08-28

    To extend the structural coverage of proteins with unknown functions, we targeted a novel protein family (Pfam accession number PF08807, DUF1798) for which we proposed and determined the structures of two representative members. The MW1337R gene of Staphylococcus aureus subsp. aureus Rosenbach (Wood 46) encodes a protein with a molecular weight of 13.8 kDa (residues 1-116) and a calculated isoelectric point of 5.15. The lin2004 gene of the nonspore-forming bacterium Listeria innocua Clip11262 encodes a protein with a molecular weight of 14.6 kDa (residues 1-121) and a calculated isoelectric point of 5.45. MW1337R and lin2004, as well as their homologs, which, so far, have been found only in Bacillus, Staphylococcus, Listeria, and related genera (Geobacillus, Exiguobacterium, and Oceanobacillus), have unknown functions and are annotated as hypothetical proteins. The genomic contexts of MW1337R and lin2004 are similar and conserved in related species. In prokaryotic genomes, most often, functionally interacting proteins are coded by genes, which are colocated in conserved operons. Proteins from the same operon as MW1337R and lin2004 either have unknown functions (i.e., belong to DUF1273, Pfam accession number PF06908) or are similar to ypsB from Bacillus subtilis. The function of ypsB is unclear, although it has a strong similarity to the N-terminal region of DivIVA, which was characterized as a bifunctional protein with distinct roles during vegetative growth and sporulation. In addition, members of the DUF1273 family display distant sequence similarity with the DprA/Smf protein, which acts downstream of the DNA uptake machinery, possibly in conjunction with RecA. The RecA activities in Bacillus subtilis are modulated by RecU Holliday-junction resolvase. In all analyzed cases, the gene coding for RecU is in the vicinity of MW1337R, lin2004, or their orthologs, but on a different operon located in the complementary DNA strand. Here, we report the crystal structures

  5. Reverse osmosis membrane composition, structure and performance modification by bisulphite, iron(III), bromide and chlorite exposure.

    Science.gov (United States)

    Ferrer, O; Gibert, O; Cortina, J L

    2016-10-15

    Reverse osmosis (RO) membrane exposure to bisulphite, chlorite, bromide and iron(III) was assessed in terms of membrane composition, structure and performance. Membrane composition was determined by Rutherford backscattering spectrometry (RBS) and membrane performance was assessed by water and chloride permeation, using a modified version of the solution-diffusion model. Iron(III) dosage in presence of bisulphite led to an autooxidation of the latter, probably generating free radicals which damaged the membrane. It comprised a significant raise in chloride passage (chloride permeation coefficient increased 5.3-5.1 fold compared to the virgin membrane under the conditions studied) rapidly. No major differences in terms of water permeability and membrane composition were observed. Nevertheless, an increase in the size of the network pores, and a raise in the fraction of aggregate pores of the polyamide (PA) layer were identified, but no amide bond cleavage was observed. These structural changes were therefore, in accordance with the transport properties observed. Copyright © 2016 Elsevier Ltd. All rights reserved.

  6. Synthesis, structure, theoretical studies and luminescent properties of a ternary erbium(III) complex with acetylacetone and bathophenanthroline ligands

    Energy Technology Data Exchange (ETDEWEB)

    Martín-Ramos, Pablo [CEMDRX, Department of Physics, Universidade de Coimbra, Rua Larga, P-3004-516 Coimbra (Portugal); Advanced Materials Laboratory, ETSIIAA, Universidad de Valladolid, Avenida de Madrid 44, 34004 Palencia (Spain); Silva, Pedro S. Pereira, E-mail: psidonio@pollux.fis.uc.pt [CEMDRX, Department of Physics, Universidade de Coimbra, Rua Larga, P-3004-516 Coimbra (Portugal); Chamorro-Posada, Pedro [Higher Technical School of Telecommunications Engineering, Universidad de Valladolid, Campus Miguel Delibes, Paseo Belén 15, 47011 Valladolid (Spain); Silva, Manuela Ramos [CEMDRX, Department of Physics, Universidade de Coimbra, Rua Larga, P-3004-516 Coimbra (Portugal); Milne, Bruce F. [Centre for Computational Physics, Department of Physics, Universidade de Coimbra, P-3004-516 Coimbra (Portugal); Donostia International Physics Centre, Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Nogueira, Fernando [Centre for Computational Physics, Department of Physics, Universidade de Coimbra, P-3004-516 Coimbra (Portugal); Martín-Gil, Jesús [Advanced Materials Laboratory, ETSIIAA, Universidad de Valladolid, Avenida de Madrid 44, 34004 Palencia (Spain)

    2015-06-15

    A novel erbium(III) complex with acetylacetone (Hacac) and bathophenanthroline (4,7-diphenyl-1,10-phenanthroline, bath) ligands, formulated as [Er(acac){sub 3}(bath)], has been characterized by elemental analysis, X-ray diffraction, thermogravimetric analysis, Fourier transform infrared spectroscopy, Raman spectroscopy, absorption and emission spectroscopies. In the theoretical part of this study, semi-empirical quantum chemistry methods using AM1, PM3, PM6 and PM7 models have been employed to predict the structure of the complex, calculate the geometric and crystallographic parameters, and make comparisons with spectroscopic data using INDO/S-CI calculations. Real-time time-dependent density-functional theory (TDDFT) has also been used to calculate the optical absorption spectrum of the complex in the gas phase. - Highlights: • Synthesis and structure of a new erbium(III) β-diketonate complex. • TDDFT used for the first time to calculate the optical absorption spectrum. • Complex show strong near-infrared luminescence at 1.53 µm due to antenna effect.

  7. Synthesis, structure, theoretical studies and luminescent properties of a ternary erbium(III) complex with acetylacetone and bathophenanthroline ligands

    International Nuclear Information System (INIS)

    Martín-Ramos, Pablo; Silva, Pedro S. Pereira; Chamorro-Posada, Pedro; Silva, Manuela Ramos; Milne, Bruce F.; Nogueira, Fernando; Martín-Gil, Jesús

    2015-01-01

    A novel erbium(III) complex with acetylacetone (Hacac) and bathophenanthroline (4,7-diphenyl-1,10-phenanthroline, bath) ligands, formulated as [Er(acac) 3 (bath)], has been characterized by elemental analysis, X-ray diffraction, thermogravimetric analysis, Fourier transform infrared spectroscopy, Raman spectroscopy, absorption and emission spectroscopies. In the theoretical part of this study, semi-empirical quantum chemistry methods using AM1, PM3, PM6 and PM7 models have been employed to predict the structure of the complex, calculate the geometric and crystallographic parameters, and make comparisons with spectroscopic data using INDO/S-CI calculations. Real-time time-dependent density-functional theory (TDDFT) has also been used to calculate the optical absorption spectrum of the complex in the gas phase. - Highlights: • Synthesis and structure of a new erbium(III) β-diketonate complex. • TDDFT used for the first time to calculate the optical absorption spectrum. • Complex show strong near-infrared luminescence at 1.53 µm due to antenna effect

  8. Pressure-induced structural change of liquid InAs and the systematics of liquid III-V compounds

    International Nuclear Information System (INIS)

    Hattori, T.; Tsuji, K.; Miyata, Y.; Sugahara, T.; Shimojo, F.

    2007-01-01

    To understand the pressure-induced structural changes of liquid III-V compounds systematically, the pressure dependence of l-InAs was investigated using the synchrotron x-ray diffraction and an ab initio molecular-dynamics simulation (AIMD). The x-ray diffraction experiments revealed that the liquid changes its compression behavior from a nearly uniform type to a nonuniform one around 9 GPa. Corresponding to this change, the coordination number (China), which is maintained up to 9 GPa, markedly increases from 6.0 to 7.5. The AIMD simulation revealed that this change is related to the change in the pressure dependence of all three pair correlations. In particular, a marked change is observed in the As-As correlation; in the low-pressure region, the position of the first peak in g AsAs (r), r AsAs , increases while maintaining the CN AsAs , but in the high-pressure region, the r AsAs stops increasing and the CN AsAs begins to increase. The AIMD simulation also revealed that each partial structure of l-InAs is similar to that for the pure-element liquid with the same valence electron number. Upon compression, each partial structure approaches the respective one for a heavier element in the same group. These findings suggest that the structures of liquid compounds are locally controlled by the number of the valence electrons in each ion pair and that the change in each partial structure obeys the empirical rule that the high-pressure state resembles the ambient state of a heavier element in the same group. Comparing the pressure-induced structural change of l-InAs to those of other liquid III-V compounds (GaSb and InSb) has revealed that, although the high-pressure behaviors of these three liquids are apparently different, their structural changes are systematically understood by a common structural sequence. This systematics originates from the same effect on each partial structure between increasing the atomic number and the pressurization

  9. Magnetic helicity and active filament configuration

    Science.gov (United States)

    Romano, P.; Zuccarello, F.; Poedts, S.; Soenen, A.; Zuccarello, F. P.

    2009-11-01

    Context: The role of magnetic helicity in active filament formation and destabilization is still under debate. Aims: Although active filaments usually show a sigmoid shape and a twisted configuration before and during their eruption, it is unclear which mechanism leads to these topologies. In order to provide an observational contribution to clarify these issues, we describe a filament evolution whose characteristics seem to be directly linked to the magnetic helicity transport in corona. Methods: We applied different methods to determine the helicity sign and the chirality of the filament magnetic field. We also computed the magnetic helicity transport rate at the filament footpoints. Results: All the observational signatures provided information on the positive helicity and sinistral chirality of the flux rope containing the filament material: its forward S shape, the orientation of its barbs, the bright and dark threads at 195 Å. Moreover, the magnetic helicity transport rate at the filament footpoints showed a clear accumulation of positive helicity. Conclusions: The study of this event showed a correspondence between several signatures of the sinistral chirality of the filament and several evidences of the positive magnetic helicity of the filament magnetic field. We also found that the magnetic helicity transported along the filament footpoints showed an increase just before the change of the filament shape observed in Hα images. We argued that the photospheric regions where the filament was rooted might be the preferential ways where the magnetic helicity was injected along the filament itself and where the conditions to trigger the eruption were yielded.

  10. IgE and IgG cross-reactivity among Lol p I and Lol p II/III. Identification of the C-termini of Lol p I, II, and III as cross-reactive structures.

    Science.gov (United States)

    van Ree, R; van Leeuwen, W A; van den Berg, M; Weller, H H; Aalberse, R C

    1994-04-01

    In this study, the homologous C-termini of Lol p I, Lol p II, and Lol p III were shown to contain cross-reactive B-cell epitopes. This was demonstrated by inhibition studies with purified Lol p I, II, and III and synthetic peptides of their C-termini. It was ruled out that the observed cross-reactivity was caused by cross-contamination of the purified allergens. Both human IgE and IgG bound to the C-terminus of Lol p I. These antibodies were cross-reactive with Lol p II and, more specifically, with its C-terminus. Within a small panel of allergic patients, no cross-reactivity with Lol p III was found. A hyperimmune polyclonal rabbit antiserum against Lol p I also recognized the Lol p I C-terminus. As for human antibodies, cross-reactivity with Lol p II and its C-terminus was demonstrated. Cross-reactivity with Lol p III was demonstrated with C-terminal peptides, but not with native Lol p III. A polyclonal rabbit antiserum against Lol p II bound to the C-terminal peptides of both Lol p II and III. This binding was inhibited with Lol p I, confirming that cross-reactive structures exist not only on the C-termini of Lol p II and Lol p I, but also of Lol p III and Lol p I. The existence of cross-reactivity between Lol p I and Lol p II and III possibly contributes to the frequently observed cosensitization for these allergens in grass-pollen-allergic patients.

  11. Hexagonally Ordered Arrays of α-Helical Bundles Formed from Peptide-Dendron Hybrids

    Energy Technology Data Exchange (ETDEWEB)

    Barkley, Deborah A. [Department; Rokhlenko, Yekaterina [Department; Marine, Jeannette E. [Department; David, Rachelle [Department; Sahoo, Dipankar [Department; Watson, Matthew D. [Department; Koga, Tadanori [Department; Department; Osuji, Chinedum O. [Department; Rudick, Jonathan G. [Department

    2017-10-24

    Combining monodisperse building blocks that have distinct folding properties serves as a modular strategy for controlling structural complexity in hierarchically organized materials. We combine an α-helical bundle-forming peptide with self-assembling dendrons to better control the arrangement of functional groups within cylindrical nanostructures. Site-specific grafting of dendrons to amino acid residues on the exterior of the α-helical bundle yields monodisperse macromolecules with programmable folding and self-assembly properties. The resulting hybrid biomaterials form thermotropic columnar hexagonal mesophases in which the peptides adopt an α-helical conformation. Bundling of the α-helical peptides accompanies self-assembly of the peptide-dendron hybrids into cylindrical nanostructures. The bundle stoichiometry in the mesophase agrees well with the size found in solution for α-helical bundles of peptides with a similar amino acid sequence.

  12. Computer simulations and modeling-assisted ToxR screening in deciphering 3D structures of transmembrane α-helical dimers: ephrin receptor A1

    International Nuclear Information System (INIS)

    Volynsky, P E; Mineeva, E A; Goncharuk, M V; Ermolyuk, Ya S; Arseniev, A S; Efremov, R G

    2010-01-01

    Membrane-spanning segments of numerous proteins (e.g. receptor tyrosine kinases) represent a novel class of pharmacologically important targets, whose activity can be modulated by specially designed artificial peptides, the so-called interceptors. Rational construction of such peptides requires understanding of the main factors driving peptide–peptide association in lipid membranes. Here we present a new method for rapid prediction of the spatial structure of transmembrane (TM) helix–helix complexes. It is based on computer simulations in membrane-like media and subsequent refinement/validation of the results using experimental studies of TM helix dimerization in a bacterial membrane by means of the ToxR system. The approach was applied to TM fragments of the ephrin receptor A1 (EphA1). A set of spatial structures of the dimer was proposed based on Monte Carlo simulations in an implicit membrane followed by molecular dynamics relaxation in an explicit lipid bilayer. The resulting models were employed for rational design of wild-type and mutant genetic constructions for ToxR assays. The computational and the experimental data are self-consistent and provide an unambiguous spatial model of the TM dimer of EphA1. The results of this work can be further used to develop new biologically active 'peptide interceptors' specifically targeting membrane domains of proteins

  13. Hamiltonian theory of vacuum helical torus lines of magnetic force

    International Nuclear Information System (INIS)

    Gnudi, Giovanni; Hatori, Tadatsugu

    1994-01-01

    For making plasma into equilibrium state, the lines of magnetic force must have magnetic surfaces. However in a helical system, space is divided into the region having magnetic surface structure and the region that does not have it. Accordingly, it is an important basic research for the plasma confinement in a helical system to examine where is the boundary of both regions and how is the large area structure of the lines of magnetic force in the boundary region. The lines of magnetic force can be treated as a Hamilton mechanics system, and it has been proved that the Hamiltonian for the lines of magnetic force can be expressed by a set of canonical variables and the function of time. In this research, the Hamiltonian that describes the lines of magnetic force of helical system torus coordination in vacuum was successfully determined concretely. Next, the development of new linear symplectic integration method was carried out. The important supports for the theory of determining Hamiltonian are Lie transformation and paraxial expansion. The procedure is explained. In Appendix, Lie transformation, Hamiltonian for the lines of magnetic force, magnetic potential, Taylor expansion of the potential, cylindrical limit approximation, helical toroidal potential and integrable model are described. (K.I.)

  14. New formulae for magnetic relative helicity and field line helicity

    Science.gov (United States)

    Aly, Jean-Jacques

    2018-01-01

    We consider a magnetic field {B} occupying the simply connected domain D and having all its field lines tied to the boundary S of D. We assume here that {B} has a simple topology, i.e., the mapping {M} from positive to negative polarity areas of S associating to each other the two footpoints of any magnetic line, is continuous. We first present new formulae for the helicity H of {B} relative to a reference field {{B}}r having the same normal component {B}n on S, and for its field line helicity h relative to a reference vector potential {{C}}r of {{B}}r. These formulae make immediately apparent the well known invariance of these quantities under all the ideal MHD deformations that preserve the positions of the footpoints on S. They express indeed h and H either in terms of {M} and {B}n, or in terms of the values on S of a pair of Euler potentials of {B}. We next show that, for a specific choice of {{C}}r, the field line helicity h of {B} fully characterizes the magnetic mapping {M} and then the topology of the lines. Finally, we give a formula that describes the rate of change of h in a situation where the plasma moves on the perfectly conducting boundary S without changing {B}n and/or non-ideal processes, described by an unspecified term {N} in Ohm’s law, are at work in some parts of D.

  15. Sequence analyses and 3D structure prediction of two Type III ...

    African Journals Online (AJOL)

    Internet

    2012-04-17

    Apr 17, 2012 ... analyses were performed using the sequence data of growth hormone gene (gh) ... used as a phylogenetic marker for different taxonomic ..... structural changes have been observed in some parts of ..... of spatial restraints.

  16. ORTEP-III: Oak Ridge Thermal Ellipsoid Plot Program for crystal structure illustrations

    Energy Technology Data Exchange (ETDEWEB)

    Burnett, M.N.; Johnson, C.K.

    1996-07-01

    This report describes a computer program for drawing crystal structure illustrations. Ball-and-stick type illustrations of a quality suitable for publication are produced with either spheres or thermal-motion probability ellipsoids on the atomic sites. The program can also produce stereoscopic pairs of illustrations which aid in the visualization of complex packing arrangements of atoms and thermal motion patterns. Interatomic distances, bond angles, and principal axes of thermal motion are also calculated to aid the structural study.

  17. Synthesis, structures and urease inhibitory activity of cobalt(III) complexes with Schiff bases.

    Science.gov (United States)

    Jing, Changling; Wang, Cunfang; Yan, Kai; Zhao, Kedong; Sheng, Guihua; Qu, Dan; Niu, Fang; Zhu, Hailiang; You, Zhonglu

    2016-01-15

    A series of new cobalt(III) complexes were prepared. They are [CoL(1)(py)3]·NO3 (1), [CoL(2)(bipy)(N3)]·CH3OH (2), [CoL(3)(HL(3))(N3)]·NO3 (3), and [CoL(4)(MeOH)(N3)] (4), where L(1), L(2), L(3) and L(4) are the deprotonated form of N'-(2-hydroxy-5-methoxybenzylidene)-3-methylbenzohydrazide, N'-(2-hydroxybenzylidene)-3-hydroxylbenzohydrazide, 2-[(2-dimethylaminoethylimino)methyl]-4-methylphenol, and N,N'-bis(5-methylsalicylidene)-o-phenylenediamine, respectively, py is pyridine, and bipy is 2,2'-bipyridine. The complexes were characterized by infrared and UV-Vis spectra, and single crystal X-ray diffraction. The Co atoms in the complexes are in octahedral coordination. Complexes 1 and 4 show effective urease inhibitory activities, with IC50 values of 4.27 and 0.35 μmol L(-1), respectively. Complex 2 has medium activity against urease, with IC50 value of 68.7 μmol L(-1). While complex 3 has no activity against urease. Molecular docking study of the complexes with Helicobacter pylori urease was performed. Copyright © 2015 Elsevier Ltd. All rights reserved.

  18. A Structural Molar Volume Model for Oxide Melts Part III: Fe Oxide-Containing Melts

    Science.gov (United States)

    Thibodeau, Eric; Gheribi, Aimen E.; Jung, In-Ho

    2016-04-01

    As part III of this series, the model is extended to iron oxide-containing melts. All available experimental data in the FeO-Fe2O3-Na2O-K2O-MgO-CaO-MnO-Al2O3-SiO2 system were critically evaluated based on the experimental condition. The variations of FeO and Fe2O3 in the melts were taken into account by using FactSage to calculate the Fe2+/Fe3+ distribution. The molar volume model with unary and binary model parameters can be used to predict the molar volume of the molten oxide of the Li2O-Na2O-K2O-MgO-CaO-MnO-PbO-FeO-Fe2O3-Al2O3-SiO2 system in the entire range of compositions, temperatures, and oxygen partial pressures from Fe saturation to 1 atm pressure.

  19. Examining the Conservation of Kinks in Alpha Helices.

    Directory of Open Access Journals (Sweden)

    Eleanor C Law

    Full Text Available Kinks are a structural feature of alpha-helices and many are known to have functional roles. Kinks have previously tended to be defined in a binary fashion. In this paper we have deliberately moved towards defining them on a continuum, which given the unimodal distribution of kink angles is a better description. From this perspective, we examine the conservation of kinks in proteins. We find that kink angles are not generally a conserved property of homologs, pointing either to their not being functionally critical or to their function being related to conformational flexibility. In the latter case, the different structures of homologs are providing snapshots of different conformations. Sequence identity between homologous helices is informative in terms of kink conservation, but almost equally so is the sequence identity of residues in spatial proximity to the kink. In the specific case of proline, which is known to be prevalent in kinked helices, loss of a proline from a kinked helix often also results in the loss of a kink or reduction in its kink angle. We carried out a study of the seven transmembrane helices in the GPCR family and found that changes in kinks could be related both to subfamilies of GPCRs and also, in a particular subfamily, to the binding of agonists or antagonists. These results suggest conformational change upon receptor activation within the GPCR family. We also found correlation between kink angles in different helices, and the possibility of concerted motion could be investigated further by applying our method to molecular dynamics simulations. These observations reinforce the belief that helix kinks are key, functional, flexible points in structures.

  20. Synthesis, crystal structures, and luminescent properties of two series' of new lanthanide (III) amino-carboxylate-phosphonates.

    Science.gov (United States)

    Zhou, Tian-Hua; Yi, Fei-Yan; Li, Pei-Xin; Mao, Jiang-Gao

    2010-02-01

    Hydrothermal reactions of lanthanide(III) chlorides with 4-HOOC-C(6)H(4)-CH(2)NHCH(2)PO(3)H(2) (H(3)L) at different ligand-to-metal (L/M) ratios afforded nine new lanthanide(III) carboxylate-phosphonates with two types of 3D network structures, namely, LnCl(HL)(H(2)O)(2) (Ln = Sm, 1; Eu, 2; Gd, 3; Tb, 4; Dy, 5; Er, 6) and [Ln(2)(HL)(H(2)L)(L)(H(2)O)(2)].4H(2)O (Ln = Nd, 7; Sm, 8; Eu, 9). Compounds 1-6 are isostructural and feature a 3D network in which the LnO(7)Cl polyhedra are interconnected by bridging CPO(3) tetrahedra into 2D inorganic layers parallel to the bc plane. These layers are further cross-linked by organic groups of the carboxylate-phosphonate ligands via the coordination of the carboxylate groups into a pillared-layered architecture. Compounds 7-9 are also isostructural and feature a 3D open-framework composed of 1D lanthanide(III) phosphonate inorganic slabs which are further bridged by organic groups of the carboxylate-phosphonate liagnds via the coordination of the carboxylate groups, forming large 1D tunnels along the b-axis which are filled by lattice water molecules. Luminescent measurements indicate that compounds 2, 4, and 5 show strong emission bands in red, green, and yellow light region, respectively. Magnetic properties of 2, 3, 5, and 7 have also been studied.

  1. MHD stability analysis of helical system plasmas

    International Nuclear Information System (INIS)

    Nakamura, Yuji

    2000-01-01

    Several topics of the MHD stability studies in helical system plasmas are reviewed with respect to the linear and ideal modes mainly. Difference of the method of the MHD stability analysis in helical system plasmas from that in tokamak plasmas is emphasized. Lack of the cyclic (symmetric) coordinate makes an analysis more difficult. Recent topic about TAE modes in a helical system is also described briefly. (author)

  2. Employing helicity amplitudes for resummation in SCET

    International Nuclear Information System (INIS)

    Moult, Ian; Stewart, Iain W.; Tackmann, Frank J.; Waalewijn, Wouter J.; Nikhef, Amsterdam

    2016-05-01

    Helicity amplitudes are the fundamental ingredients of many QCD calculations for multi-leg processes. We describe how these can seamlessly be combined with resummation in Soft-Collinear Effective Theory (SCET), by constructing a helicity operator basis for which the Wilson coefficients are directly given in terms of color-ordered helicity amplitudes. This basis is crossing symmetric and has simple transformation properties under discrete symmetries.

  3. Syntheses, crystal structures, and magnetic properties of four new cyano-bridged bimetallic complexes based on the mer-[Fe(III)(qcq)(CN)3]- building block.

    Science.gov (United States)

    Shen, Xiaoping; Zhou, Hongbo; Yan, Jiahao; Li, Yanfeng; Zhou, Hu

    2014-01-06

    Four new cyano-bridged bimetallic complexes, [{Mn(III)(salen)}2{Fe(III)(qcq)(CN)3}2]n·3nCH3CN·nH2O (1) [salen = N,N'-ethylenebis(salicylideneiminato) dianion; qcq(-) = 8-(2-quinoline-2-carboxamido)quinoline anion], [{Mn(III)(salpn)}2{Fe(III)(qcq)(CN)3}2]n·4nH2O (2) [salpn = N,N'-1,2-propylenebis(salicylideneiminato)dianion], [{Mn(II)(bipy)(CH3OH)}{Fe(III)(qcq)(CN)3}2]2·2H2O·2CH3OH (3) (bipy = 2,2'-bipyridine), and [{Mn(II)(phen)2}{Fe(III)(qcq)(CN)3}2]·CH3CN·2H2O (4) (phen = 1,10-phenanthroline) have been synthesized and characterized both structurally and magnetically. The structures of 1 and 2 are both unique 1-D linear branch chains with additional structural units of {Mn(III)(salen/salpn)}{Fe(III)(qcq)(CN)3} dangling on the sides. In contrast, 3 and 4 are cyano-bridged bimetallic hexanuclear and trinuclear clusters, respectively. The intermolecular short contacts such as π-π interactions and hydrogen bonds extend 1-4 into high dimensional supermolecular networks. Magnetic investigation reveals the dominant intramolecular antiferromagnetic interactions in 1, 3, and 4, while ferromagnetic and antiferromagnetic interactions coexist in 2. Alternating current measurement at low temperature indicates the existence of slow magnetic relaxation in 1 and 2, which should be due to the single ion anisotropy of Mn(III).

  4. Ellipsometric study of metal-organic chemically vapor deposited III-V semiconductor structures

    Science.gov (United States)

    Alterovitz, Samuel A.; Sekula-Moise, Patricia A.; Sieg, Robert M.; Drotos, Mark N.; Bogner, Nancy A.

    1992-01-01

    An ellipsometric study of MOCVD-grown layers of AlGaAs and InGaAs in thick films and strained layer complex structures is presented. It is concluded that the ternary composition of thick nonstrained layers can be accurately determined to within experimental errors using numerical algorithms. In the case of complex structures, thickness of all layers and the alloy composition of nonstrained layers can be determined simultaneously, provided that the correlations between parameters is no higher than 0.9.

  5. Direct methods of soil-structure interaction analysis for earthquake loadings (III)

    Energy Technology Data Exchange (ETDEWEB)

    Yoon, J. B.; Lee, S. R.; Kim, J. M.; Park, K. R.; Choi, J. S.; Oh, S. B. [Korea Advanced Institute of Science and Technology, Taejon (Korea, Republic of)

    1995-06-15

    In this study, direct methods for seismic analysis of soil-structure interaction system have been studied. A computer program 'KIESSI-QK' has been developed based on the finite element technique coupled with infinite element formulation. A substructuring method isolating the displacement solution of near field soil region was adopted. The computer program developed was verified using a free-field site response problem. The post-correlation analysis for the forced vibration tests after backfill of the Hualien LSST project has been carried out. The seismic analyses for the Hualien and Lotung LSST structures have been also performed utilizing the developed computer program 'KIESSI-QK'.

  6. Direct methods of soil-structure interaction analysis for earthquake loadings (III)

    Energy Technology Data Exchange (ETDEWEB)

    Yoon, J B; Lee, S R; Kim, J M; Park, K R; Choi, J S; Oh, S B [Korea Advanced Institute of Science and Technology, Taejon (Korea, Republic of)

    1995-06-15

    In this study, direct methods for seismic analysis of soil-structure interaction system have been studied. A computer program 'KIESSI-QK' has been developed based on the finite element technique coupled with infinite element formulation. A substructuring method isolating the displacement solution of near field soil region was adopted. The computer program developed was verified using a free-field site response problem. The post-correlation analysis for the forced vibration tests after backfill of the Hualien LSST project has been carried out. The seismic analyses for the Hualien and Lotung LSST structures have been also performed utilizing the developed computer program 'KIESSI-QK'.

  7. Clonal structure of Trypanosoma cruzi Colombian strain (biodeme Type III: biological, isoenzymic and histopathological analysis of seven isolated clones

    Directory of Open Access Journals (Sweden)

    Camandaroba Edson Luiz Paes

    2001-01-01

    Full Text Available The clonal structure of the Colombian strain of Trypanosoma cruzi, biodeme Type III and zymodeme 1, was analyzed in order to characterize its populations and to establish its homogeneity or heterogeneity. Seven isolated clones presented the basic characteristics of Biodeme Type III, with the same patterns of parasitemic curves, tissue tropism to skeletal muscle and myocardium, high pathogenicity with extensive necrotic-inflammatory lesions from the 20th to 30th day of infection. The parental strain and its clones C1, C3, C4 and C6, determined the higher levels of parasitemia, 20 to 30 days of infection, with high mortality rate up to 30 days (79 to 100%; clones C2, C5 and C7 presented lower levels of parasitemia, with low mortality rates (7.6 to 23%. Isoenzymic patterns, characteristic of zymodeme 1, (Z1 were similar for the parental strain and its seven clones. Results point to a phenotypic homogeneity of the clones isolated from the Colombian strain and suggest the predominance of a principal clone, responsible for the biological behavior of the parental strain and clones.

  8. 1-ethyl gallate-2-substituted phenoxymethyl benzimidazoles: synthesis, molecular structure, antimicrobial activities and complex with cr(iii)

    International Nuclear Information System (INIS)

    Zhao, L.; Wu, J.; Wu, J.; Wang, Z.; Gu, H.

    2017-01-01

    The design of gallate and benzimidazole containing derivatives is expected to produce new bioactive molecules with multiple applications. Here the synthesis of eight novel benzimidazole compounds containing ethyl gallate and substituted phenoxymethyl units are reported. Firstly, the ring closure reaction between o-phenylendiamine and substituted phenoxyacetic acids resulted in 2-substituted phenoxymethyl benzimidazoles that were then modified by the N-hydroxyethylation with 2-chloroethyl alcohol under a phase transfer catalysis condition. The obtained 1-hydroxyethyl-2-substituted phenoxymethyl benzimidazoles were finally translated into the target title compounds 8a-h by an indirect esterification method in which three O-H groups of gallic acid were first protected by acetyls and deprotected after the esterification reaction by adding hydrazine hydrate. The structures of the title products 8a-h were fully characterized and confirmed by elemental analysis, MS, IR, 1H-NMR, 13C-NMR and single crystal X-ray diffraction techniques. Antimicrobial tests by inhibition zones indicated that these compounds exhibited diverse inhibitory effects against the test bacteria and fungi, and the type and position of the substituent groups in the phenoxymethyl moieties had obvious influence on their antimicrobial activities. Furthermore, the Cr(III) complex of 8h was synthesized, and various spectral, elemental and thermal analysis results confirmed that the central Cr(III) atom coordinated with adjacent hydroxyl groups of two 8h ligands, nitrate and H2O, respectively. (author)

  9. Structure and spectroscopic study of aqueous Fe(III)-As(V) complexes using UV-Vis, XAS and DFT-TDDFT.

    Science.gov (United States)

    Chai, Liyuan; Yang, Jinqin; Zhang, Ning; Wu, Pin-Jiun; Li, Qingzhu; Wang, Qingwei; Liu, Hui; Yi, Haibo

    2017-09-01

    Aqueous complexes between ferric (Fe(III)) and arsenate (As(V)) are indispensable for understanding the mobility of arsenic (As) in Fe(III)-As(V)-rich systems. In this study, aqueous Fe(III)-As(V) complexes, FeH 2 AsO 4 2+ and FeHAsO 4 + , were postulated based on the qualitative analysis of UV-Vis spectra in both Fe(III)-As(V)-HClO 4 and Fe(III)-As(V)-H 2 SO 4 systems. Subsequently, monodentate structures were evidenced by Fe K-edge EXAFS and modeled as [FeH 2 AsO 4 (H 2 O) 5 ] 2+ and [FeHAsO 4 (H 2 O) 5 ] + by DFT. The feature band at ∼280 nm was verified as electron excitation chiefly from Fe-As-bridged O atoms to d-orbital of Fe in [FeH 2 AsO 4 (H 2 O) 5 ] 2+ and [FeHAsO 4 (H 2 O) 5 ] + . The structural and spectral information of Fe(III)-As(V) complexes will enable future speciation analysis in Fe(III)-As(V)-rich system. Copyright © 2017. Published by Elsevier Ltd.

  10. Cardiac resynchronization induces major structural and functional reverse remodeling in patients with New York Heart Association class I/II heart failure

    DEFF Research Database (Denmark)

    St John Sutton, Martin; Ghio, Stefano; Plappert, Ted

    2009-01-01

    BACKGROUND: Cardiac resynchronization therapy (CRT) improves LV structure, function, and clinical outcomes in New York Heart Association class III/IV heart failure with prolonged QRS. It is not known whether patients with New York Heart Association class I/II systolic heart failure exhibit left...... ventricular (LV) reverse remodeling with CRT or whether reverse remodeling is modified by the cause of heart failure. METHODS AND RESULTS: Six hundred ten patients with New York Heart Association class I/II heart failure, QRS duration > or =120 ms, LV end-diastolic dimension > or =55 mm, and LV ejection...... reduction in LV end-diastolic and end-systolic volume indexes and a 3-fold greater increase in LV ejection fraction in patients with nonischemic causes of heart failure. CONCLUSIONS: CRT in patients with New York Heart Association I/II resulted in major structural and functional reverse remodeling at 1 year...

  11. The TubR-centromere complex adopts a double-ring segrosome structure in Type III partition systems.

    Science.gov (United States)

    Martín-García, Bárbara; Martín-González, Alejandro; Carrasco, Carolina; Hernández-Arriaga, Ana M; Ruíz-Quero, Rubén; Díaz-Orejas, Ramón; Aicart-Ramos, Clara; Moreno-Herrero, Fernando; Oliva, María A

    2018-05-14

    In prokaryotes, the centromere is a specialized segment of DNA that promotes the assembly of the segrosome upon binding of the Centromere Binding Protein (CBP). The segrosome structure exposes a specific surface for the interaction of the CBP with the motor protein that mediates DNA movement during cell division. Additionally, the CBP usually controls the transcriptional regulation of the segregation system as a cell cycle checkpoint. Correct segrosome functioning is therefore indispensable for accurate DNA segregation. Here, we combine biochemical reconstruction and structural and biophysical analysis to bring light to the architecture of the segrosome complex in Type III partition systems. We present the particular features of the centromere site, tubC, of the model system encoded in Clostridium botulinum prophage c-st. We find that the split centromere site contains two different iterons involved in the binding and spreading of the CBP, TubR. The resulting nucleoprotein complex consists of a novel double-ring structure that covers part of the predicted promoter. Single molecule data provides a mechanism for the formation of the segrosome structure based on DNA bending and unwinding upon TubR binding.

  12. On Ba2Ge2Te5, a new telluridogermanate(III) with chain structure

    International Nuclear Information System (INIS)

    Brinkmann, C.; Eisenmann, B.; Schaefer, H.

    1984-01-01

    The new compound Ba 2 Ge 2 Te 5 crystallizes in the orthorhombic system (space group: Pna2 1 (No. 33)). The lattice constants are given. In the structure distorted Ge 2 Te 6 -trigonal prisms are connected by common corners to infinite chains. (author)

  13. Structural and Optical Properties of Group III Doped Hydrothermal ZnO Thin Films

    KAUST Repository

    Mughal, Asad J.; Carberry, Benjamin; Speck, James S.; Nakamura, Shuji; DenBaars, Steven P.

    2017-01-01

    . The hydrothermal layer is doped with Al, Ga, and In through the addition of their respective nitrate salts. We evaluated the effect that varying the concentrations of these dopants has on both the structural and optical properties of these films. It was found

  14. INTRAMOLECULAR ALKOXIDE-TETHERED PERMETHYLTITANOCENE(III) COMPLEXES - SYNTHESIS AND CRYSTAL STRUCTURE

    Czech Academy of Sciences Publication Activity Database

    Varga, V.; Císařová, I.; Horáček, Michal; Pinkas, Jiří; Kubišta, Jiří; Mach, Karel

    2009-01-01

    Roč. 74, č. 3 (2009), s. 453-468 ISSN 0010-0765 R&D Projects: GA MPO FT-TA3/078; GA MŠk(CZ) LC06070 Institutional research plan: CEZ:AV0Z40400503 Keywords : titanocene * Permethyltitanocene * crystal structure Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 0.856, year: 2009

  15. A class III chitinase without disulfide bonds from the fern, Pteris ryukyuensis: crystal structure and ligand-binding studies.

    Science.gov (United States)

    Kitaoku, Yoshihito; Umemoto, Naoyuki; Ohnuma, Takayuki; Numata, Tomoyuki; Taira, Toki; Sakuda, Shohei; Fukamizo, Tamo

    2015-10-01

    We first solved the crystal structure of class III catalytic domain of a chitinase from fern (PrChiA-cat), and found a structural difference between PrChiA-cat and hevamine. PrChiA-cat was found to have reduced affinities to chitin oligosaccharides and allosamidin. Plant class III chitinases are subdivided into enzymes with three disulfide bonds and those without disulfide bonds. We here referred to the former enzymes as class IIIa chitinases and the latter as class IIIb chitinases. In this study, we solved the crystal structure of the class IIIb catalytic domain of a chitinase from the fern Pteris ryukyuensis (PrChiA-cat), and compared it with that of hevamine, a class IIIa chitinase from Hevea brasiliensis. PrChiA-cat was found to adopt an (α/β)8 fold typical of GH18 chitinases in a similar manner to that of hevamine. However, PrChiA-cat also had two large loops that extruded from the catalytic site, and the corresponding loops in hevamine were markedly smaller than those of PrChiA-cat. An HPLC analysis of the enzymatic products revealed that the mode of action of PrChiA-cat toward chitin oligosaccharides, (GlcNAc) n (n = 4-6), differed from those of hevamine and the other class IIIa chitinases. The binding affinities of (GlcNAc)3 and (GlcNAc)4 toward the inactive mutant of PrChiA-cat were determined by isothermal titration calorimetry, and were markedly lower than those toward other members of the GH18 family. The affinity and the inhibitory activity of allosamidin toward PrChiA-cat were also lower than those toward the GH18 chitinases investigated to date. Several hydrogen bonds found in the crystal structure of hevamine-allosamidin complex were missing in the modeled structure of PrChiA-cat-allosamidin complex. The structural findings for PrChiA-cat successfully interpreted the functional data presented.

  16. Quantitative description and local structures of trivalent metal ions Eu(III) and Cm(III) complexed with poly-acrylic acid

    International Nuclear Information System (INIS)

    Montavon, G.; Huclier-Markai, S.; Grambow, B.; Bouby, M.; Geckeis, H.; Rabung, T.; Huclier-Markai, S.; Pashalidis, I.; Amekraz, B.; Moulin, C.

    2008-01-01

    The trivalent metal ion (M(III) = Cm, Eu)/poly-acrylic acid (PAA) system was studied in the pH range between 3 and 5.5 for a molar PAA-to-metal ratio above 1. The interaction was studied for a wide range of PAA (0.05 mg L -1 -50 g L -1 ) and metal ion concentrations (2*10 -9 - 10 -3 M). This work aimed at 3 goals (i) to determine the stoichiometry of M(III)-PAA complexes, (ii) to determine the number of complexed species and the local environment of the metal ion, and (iii) to quantify the reaction processes. Asymmetric flow-field-flow fractionation (AsFIFFF) coupled to ICP-MS evidenced that size distributions of Eu-PAA complexes and PAA were identical, suggesting that Eu bound to only one PAA chain. Time-resolved laser fluorescence spectroscopy (TRLFS) measurements performed with Eu and Cm showed a continuous shift of the spectra with increasing pH. The environment of complexed metal ions obviously changes with pH. Most probably, spectral variations arose from conformational changes within the M(Ill)-PAA complex due to pH variation. Complexation data describing the distribution of complexed and free metal ion were measured with Cm by TRLFS. They could be quantitatively described in the whole pH-range studied by considering the existence of only a single complexed species. This indicates that the slight changes in M(III) speciation with pH observed at the molecular level do not significantly affect the intrinsic binding constant. The interaction constant obtained from the modelling must be considered as a mean interaction constant. (authors)

  17. Two-dimensional NMR studies of squash family inhibitors. Sequence-specific proton assignments and secondary structure of reactive-site hydrolyzed Cucurbita maxima trypsin inhibitor III.

    Science.gov (United States)

    Krishnamoorthi, R; Gong, Y X; Lin, C L; VanderVelde, D

    1992-01-28

    The solution structure of reactive-site hydrolyzed Cucurbita maxima trypsin inhibitor III (CMTI-III*) was investigated by two-dimensional proton nuclear magnetic resonance (2D NMR) spectroscopy. CMTI-III*, prepared by reacting CMTI-III with trypsin which cleaved the Arg5-Ile6 peptide bond, had the two fragments held together by a disulfide linkage. Sequence-specific 1H NMR resonance assignments were made for all the 29 amino acid residues of the protein. The secondary structure of CMTI-III*, as deduced from NOESY cross peaks and identification of slowly exchanging hydrogens, contains two turns (residues 8-12 and 24-27), a 3(10)-helix (residues 13-16), and a triple-stranded beta-sheet (residues 8-10, 29-27, and 21-25). This secondary structure is similar to that of CMTI-I [Holak, T. A., Gondol, D., Otlewski, J., & Wilusz, T. (1989) J. Mol. Biol. 210, 635-648], which has a Glu instead of a Lys at position 9. Sequential proton assignments were also made for the virgin inhibitor, CMTI-III, at pH 4.71, 30 degrees C. Comparison of backbone hydrogen chemical shifts of CMTI-III and CMTI-III* revealed significant changes for residues located far away from the reactive-site region as well as for those located near it, indicating tertiary structural changes that are transmitted through most of the 29 residues of the inhibitor protein. Many of these residues are functionally important in that they make contact with atoms of the enzyme in the trypsin-inhibitor complex, as revealed by X-ray crystallography [Bode, W., Greyling, H. J., Huber, R., Otlewski, J., & Wilusz, T. (1989) FEBS Lett. 242, 285-292].(ABSTRACT TRUNCATED AT 250 WORDS)

  18. Uranium dioxide in Fe(III)-containing ionic liquids with DMSO: Dissolution, separation, and structural characterization

    Energy Technology Data Exchange (ETDEWEB)

    Yao, Aining; Chu, Taiwei, E-mail: twchu@pku.edu.cn

    2016-11-15

    UO{sub 2} can be successfully dissolved in imidazolium-based Fe(III)-containing ionic liquids (ILs) with the help of DMSO. Spectroscopic studies and X-ray diffraction show that UO{sub 2}Cl{sub 4}{sup 2−} is the principal product. The dissolved uranyl species can be easily separated from the ILs via a combination of crystallization and solvent extraction. Moreover, even if 15.2 wt% of the rare-earth elements of Sm, Eu, and Gd, compared with the total amount of uranium and the rare-earth elements, exist in the IL, only uranium-containing crystals would be selectively formed and separated from the system. The solvents of acetone and acetonitrile could be used to separate the rare-earth elements from uranium in the IL with the help of imidazolium chloride. Considering the complete process from the dissolution of UO{sub 2} and some rare-earth oxides to the separation of uranium and rare-earth elements in the IL, the facile approach is promising for the spent nuclear fuel reprocessing. - Graphical abstract: UO{sub 2} can be successfully dissolved in Fe-containing ILs with the help of DMSO to form UO{sub 2}Cl{sub 4}{sup 2−}. The rare earth elements of Sm, Eu, and Gd can be separated from uranium in the IL, and meanwhile, the recovery of dissolved uranyl species and Fe-containing IL can also be achieved. - Highlights: • Dissolution of UO{sub 2} can be successfully achieved in imidazolium-based Fe-containing ILs with the help of DMSO without additional oxidants. • Compared with the total amount of uranium and the rare-earth elements, even if 15.2 wt% of the rare-earth elements of Sm, Eu, and Gd exist in the IL, only uranium-containing crystals would be selectively formed and separated from the system. • The separation of the rare-earth elements from uranium has also been achieved via a combination of crystallization and solvent extraction.

  19. Uranium dioxide in Fe(III)-containing ionic liquids with DMSO: Dissolution, separation, and structural characterization

    International Nuclear Information System (INIS)

    Yao, Aining; Chu, Taiwei

    2016-01-01

    UO_2 can be successfully dissolved in imidazolium-based Fe(III)-containing ionic liquids (ILs) with the help of DMSO. Spectroscopic studies and X-ray diffraction show that UO_2Cl_4"2"− is the principal product. The dissolved uranyl species can be easily separated from the ILs via a combination of crystallization and solvent extraction. Moreover, even if 15.2 wt% of the rare-earth elements of Sm, Eu, and Gd, compared with the total amount of uranium and the rare-earth elements, exist in the IL, only uranium-containing crystals would be selectively formed and separated from the system. The solvents of acetone and acetonitrile could be used to separate the rare-earth elements from uranium in the IL with the help of imidazolium chloride. Considering the complete process from the dissolution of UO_2 and some rare-earth oxides to the separation of uranium and rare-earth elements in the IL, the facile approach is promising for the spent nuclear fuel reprocessing. - Graphical abstract: UO_2 can be successfully dissolved in Fe-containing ILs with the help of DMSO to form UO_2Cl_4"2"−. The rare earth elements of Sm, Eu, and Gd can be separated from uranium in the IL, and meanwhile, the recovery of dissolved uranyl species and Fe-containing IL can also be achieved. - Highlights: • Dissolution of UO_2 can be successfully achieved in imidazolium-based Fe-containing ILs with the help of DMSO without additional oxidants. • Compared with the total amount of uranium and the rare-earth elements, even if 15.2 wt% of the rare-earth elements of Sm, Eu, and Gd exist in the IL, only uranium-containing crystals would be selectively formed and separated from the system. • The separation of the rare-earth elements from uranium has also been achieved via a combination of crystallization and solvent extraction.

  20. TRLIFS study of Eu(III) spectroscopic properties to obtain structural and thermodynamic informations on lanthanide-malonamide complexes in the Eu(III)/NaNO3/tetraethylmalonamide system

    International Nuclear Information System (INIS)

    Couston, L.; Charbonnel, M.C.; Flandin, J.L.; Rancier, F.; Moulin, C.

    2004-01-01

    Improvement of the nuclear fuel reprocessing involves separating the minor actinides (Am(III) and Cm(III)) from the fission products. In the French strategy, the first step consists in the separation of the trivalent actinides and lanthanides from high-level liquid waste, for which malonamides RR'NCO(CHR '' )CONRR' are promising ligands. These molecules have been optimized for reprocessing but still require basic chemical studies to describe the complexation mechanisms at a molecular scale. This paper discusses a thermodynamic and structural study of a Ln(III)-malonamide complex formed with the hydrosoluble tetraethylmalonamide ligand (TEMA = (C 2 H 5 ) 2 NCOCH 2 CON(C 2 H 5 ) 2 ) dissolved in a nitrate medium. Despite the simplified chemical system obtained with TEMA, its weak chemical affinity and its physical properties pushed the analytical techniques to their limits. The sensitivity of time-resolved laser-induced fluorescence spectroscopy (TRLIFS) combined with the major luminescent spectroscopic properties of Eu(III) (hypersensitive band and fluorescence lifetime) were successfully used to determine the equilibrium constant and hydration number in the Eu(III), TEMA, and NO 3 - system. Fluorescence lifetimes, connected with the first coordination sphere of the solvated metal, clearly show the inner-sphere location of nitrate in the Eu(NO 3 ) 2+ complex, the outer-sphere location of TEMA in the Eu(TEMA) 3+ complex, and the outer-sphere location of both ligands in the Eu(NO 3 )(TEMA) 2+ complex. (orig.)

  1. A first principle study of band structure of III-nitride compounds

    Energy Technology Data Exchange (ETDEWEB)

    Ahmed, Rashid [Centre for High Energy Physics University of the Punjab, Lahore-54590 (Pakistan)]. E-mail: rasofi@hotmail.com; Akbarzadeh, H. [Department of Physics, Isfahan University of Technology, 841546 Isfahan (Iran, Islamic Republic of); Fazal-e-Aleem [Centre for High Energy Physics University of the Punjab, Lahore-54590 (Pakistan)

    2005-12-15

    The band structure of both phases, zinc-blende and wurtzite, of aluminum nitride, indium nitride and gallium nitride has been studied using computational methods. The study has been done using first principle full-potential linearized augmented plane wave (FP-LAPW) method, within the framework of density functional theory (DFT). For the exchange correlation potential, generalized gradient approximation (GGA) and an alternative form of GGA proposed by Engel and Vosko (GGA-EV) have been used. Results obtained for band structure of these compounds have been compared with experimental results as well as other first principle computations. Our results show a significant improvement over other theoretical work and are closer to the experimental data.

  2. Fermions and bosons in a unified framework. III. Mathematical structures and physical questions

    International Nuclear Information System (INIS)

    Macrae, K.I.

    1978-01-01

    By examining the implications of the usual physical assumptions for gauge theories we are led to a number of interesting structures which can be formulated in terms of moving frames. The first problem we consider is Faddeev's fiber bundle procedure for removal of gauge degeneracies from quantum fields. We show how the theory of moving frames can be related to the theory of fiber bundles. In the fiber bundle extra displacements and extra components of the gauge fields are included. These precisely remove the gauge degeneracies. The algebra of forms in four dimensions and their associated operations are detailed. We then show how to form the action for the SO(3) fiber bundle and how to quantize in a fiber bundle. Next we examine the question of choice of local symmetry structure. First we consider a space whose local ''rotations'' do not form a group. By generalizing the structure equations for manifolds, we can study such a space. Second, in general relativity it is assumed that at any point one can choose an orthonormal basis and a vanishing connection. This corresponds to giving the zeroth, first, and second coefficient of a Taylor's expansion of the coordinate system. But manifolds flatter than those of general relativity do exist for which the structure is carried in the higher coefficients. We show how to give an action principle for them. Third, algebras more general than Lie algebras are possible local symmetries, e.g., superalgebras, the octonian algebra, and others violating the Jacobi relation. An action is given for a one-parameter family of quasi-Lie algebras which reduces to that of U(1) + SU(2) in the zero limit of the parameter. Fourth, simple examples of actions for gauged superalgebras are given which do not include the full complexity of general relativity. Fifth, an easy derivation of the supergravity action is made; then generalized to a supergravity Weinberg-Salam-type model

  3. Usher Syndrome Type III: Revised Genomic Structure of the USH3 Gene and Identification of Novel Mutations

    Science.gov (United States)

    Fields, Randall R.; Zhou, Guimei; Huang, Dali; Davis, Jack R.; Möller, Claes; Jacobson, Samuel G.; Kimberling, William J.; Sumegi, Janos

    2002-01-01

    Usher syndrome type III is an autosomal recessive disorder characterized by progressive sensorineural hearing loss, vestibular dysfunction, and retinitis pigmentosa. The disease gene was localized to 3q25 and recently was identified by positional cloning. In the present study, we have revised the structure of the USH3 gene, including a new translation start site, 5′ untranslated region, and a transcript encoding a 232–amino acid protein. The mature form of the protein is predicted to contain three transmembrane domains and 204 residues. We have found four new disease-causing mutations, including one that appears to be relatively common in the Ashkenazi Jewish population. We have also identified mouse (chromosome 3) and rat (chromosome 2) orthologues, as well as two human paralogues on chromosomes 4 and 10. PMID:12145752

  4. Cerium(III) pivalate [Ce(Piv)3(HPiv)3]2: synthesis, crystal structure, and thermal stability

    International Nuclear Information System (INIS)

    Khudyakov, M.Yu.; Kuz'mina, N.P.; Pisarevskij, A.P.; Martynenko, L.I.

    2002-01-01

    Complex [Ce(Piv) 3 (HPiv) 3 ] 2 was prepared by precipitation of cerium(III) nitrate aqueous solution with salt NH 4 (Piv) (HPiv = pivalic acid) and subsequent recrystallization from 5% HPiv solution in hexane. According to data of X-ray diffraction analysis and IR spectroscopy crystal structure of the complex is built of centrally symmetric dimers, in which cerium atoms are bound by four bridge pivalate ligands. Thermal analysis suggests that heating of the complex in nitrogen atmosphere results first in splitting off six HPiv molecules in the range of 90-190 deg C and then in thermolysis of Ce(Piv) 3 formed at 290-450 deg C. Sublimation of Ce(Piv) 3 occurs in the range of 290-350 deg C along with thermolysis during heating in vacuum (0.01 mm Hg), which permits preparing CeO 2 films by the method of chemical precipitation from gaseous phase [ru

  5. Helical Phase Inflation and Monodromy in Supergravity Theory

    Directory of Open Access Journals (Sweden)

    Tianjun Li

    2015-01-01

    Full Text Available We study helical phase inflation which realizes “monodromy inflation” in supergravity theory. In the model, inflation is driven by the phase component of a complex field whose potential possesses helicoid structure. We construct phase monodromy based on explicitly breaking global U(1 symmetry in the superpotential. By integrating out heavy fields, the phase monodromy from single complex scalar field is realized and the model fulfills natural inflation. The phase-axion alignment is achieved from explicitly symmetry breaking and gives super-Planckian phase decay constant. The F-term scalar potential provides strong field stabilization for all the scalars except inflaton, which is protected by the approximate global U(1 symmetry. Besides, we show that helical phase inflation can be naturally realized in no-scale supergravity with SU(2,1/SU(2×U(1 symmetry since the supergravity setup needed for phase monodromy is automatically provided in the no-scale Kähler potential. We also demonstrate that helical phase inflation can be reduced to another well-known supergravity inflation model with shift symmetry. Helical phase inflation is free from the UV-sensitivity problem although there is super-Planckian field excursion, and it suggests that inflation can be effectively studied based on supersymmetric field theory while a UV-completed framework is not prerequisite.

  6. Nanoscopic diffusion studies on III-V compound semiconductor structures: Experiment and theory

    Science.gov (United States)

    Gonzalez Debs, Mariam

    The electronic structure of multilayer semiconductor heterostructures is affected by the detailed compositional profiles throughout the structure and at critical interfaces. The extent of interdiffusion across these interfaces places limits on both the processing time and temperatures for many applications based on the resultant compositional profile and associated electronic structure. Atomic and phenomenological methods were used in this work through the combination of experiment and theory to understand the nanoscopic mechanisms in complex heterostructures. Two principal studies were conducted. Tin diffusion in GaAs was studied by fitting complex experimental diffusion profiles to a phenomenological model which involved the diffusion of substitutional and interstitial dopant atoms. A methodology was developed combining both the atomistic model and the use of key features within these experimentally-obtained diffusion profiles to determine meaningful values of the transport and defect reaction rate parameters. Interdiffusion across AlSb/GaSb multi-quantum well interfaces was also studied. The chemical diffusion coefficient characterizing the AlSb/GaSb diffusion couple was quantitatively determined by fitting the observed photoluminescence (PL) peak shifts to the solution of the Schrodinger equation using a potential derived from the solution of the diffusion equation to quantify the interband transition energy shifts. First-principles calculations implementing Density Functional Theory were performed to study the thermochemistry of point defects as a function of local environment, allowing a direct comparison of interfacial and bulk diffusion phenomena within these nanoscopic structures. Significant differences were observed in the Ga and Al vacancy formation energies at the AlSb/GaSb interface when compared to bulk AlSb and GaSb with the largest change found for Al vacancies. The AlSb/GaSb structures were further studied using positron annihilation spectroscopy

  7. Magnetic exchange in {Gd(III)-radical} complexes: method assessment, mechanism of coupling and magneto-structural correlations.

    Science.gov (United States)

    Gupta, Tulika; Rajeshkumar, Thayalan; Rajaraman, Gopalan

    2014-07-28

    Density functional studies have been performed on ten different {Gd(III)-radical} complexes exhibiting both ferro and antiferromagnetic exchange interaction with an aim to assess a suitable exchange-correlation functional within DFT formalism. This study has also been extended to probe the mechanism of magnetic coupling and to develop suitable magneto-structural correlations for this pair. Our method assessments reveal the following order of increasing accuracy for the evaluation of J values compared to experimental coupling constants: B(40HF)LYP X3LYP < B3LYP < B2PLYP. Grimme's double-hybrid functional is found to be superior compared to other functionals tested and this is followed very closely by the conventional hybrid B3LYP functional. At the basis set front, our calculations reveal that the incorporation of relativistic effect is important in these calculations and the relativistically corrected effective core potential (ECP) basis set is found to yield better Js compared to other methods. The supposedly empty 5d/6s/6p orbitals of Gd(III) are found to play an important role in the mechanism of magnetic coupling and different contributions to the exchange terms are probed using Molecular Orbital (MO) and Natural Bond Orbital (NBO) analysis. Magneto-structural correlations for Gd-O distances, Gd-O-N angles and Gd-O-N-C dihedral angles are developed where the bond angles as well as dihedral angle parameters are found to dictate the sign and strength of the magnetic coupling in this series.

  8. Designing self-standing silicon-copper composite helices as anodes for lithium ion batteries

    International Nuclear Information System (INIS)

    Polat, B.D.; Keles, O.

    2016-01-01

    In this study, we have fabricated helical thin films to be used as an anode material in lithium ion batteries (LIB). The thin films having various Cu−Si atomic ratios (30–70%, 20–80%, and 10–90%) are prepared by using ion-assisted glancing angle co-deposition. Cu plays a crucial role in holding the electrode together, minimizing overall capacity loss and enabling faster electron transfer thus, improving the electrochemical performances of the electrodes. Increasing the Cu/Si atomic ratio affects the structure of the helices and their alignment. Implementing ion assisted deposition at the beginning of the film deposition helps to improve film adhesion. The Si-20 at.% Cu anode delivers 1885 mAh g"−"1 initially with 98% coulombic efficiency and retains 77% of the capacity after 100 cycles at 100 mA g"−"1. - Highlights: • Highly adherent SiCu helices are deposited by ion assisted glancing angle deposition. • Cu content in the SiCu helices affects the helice' morphology and structure. • SiCu helices with different Cu contents have been used as anodes for LIB. • Helices being like microsprings, improve the mechanical resistance of the anode.

  9. U(VI) and Eu(III) ion sorption in the interface solution-phosphate solids: Structural study and mechanisms

    International Nuclear Information System (INIS)

    Drot, Romuald

    1998-01-01

    As part of the storage of nuclear wastes in a deep underground disposal, radionuclides sorption on geological or engineered barriers is one of the most important factor which could enhance retardation. Thus, the knowledge of such mechanisms is needed. For this purpose, we chose to experimentally define sorption equilibria before performing simulation of retention data. Several phosphate compounds are potential candidates as engineered barrier additives. We considered Th 4 (PO 4 ) 4 P 2 O 7 , Zr 2 O(PO 4 ) 2 which allow to study the effect of PO 4 and P 2 O 7 groups separately. Eu(III) and U(IV) ions were used as structural probes in order to simulate actinides (III) and (VI) behavior. X-ray powder diffraction, IR spectroscopy and electron probe microanalysis were used to characterized the synthesized solids. Electrophoretic measurements showed an amphoteric behavior of surface sites. Moreover, laser spectro-fluorimetry experiments indicated that no diffusion phenomena of the sorbed ion inside the solid occurs. Thus, we considered that a surface complexation model should be applied. Laser spectro-fluorimetry and XPS allowed to determine the nature of surface sites. ZrP 2 O 7 presents only one single site (P 2 O 7 groups) whereas Th 4 (PO 4 ) 4 P 2 O 7 and Zr 2 O(PO 4 ) 2 admit two types of sites (PO 4 /P 2 O 7 and PO 4 /oxo groups, respectively). Sorbed species were identified using laser spectro-fluorimetry which indicate that, in KNO 3 0.5 M medium and for a known surface site, there are two surface complexes for U(VI) (sorption of UO 2+ 2 et de UO 2 NO + 3 species) and only one for Eu(III) (sorption of EuNO 2+ 3 ). They are linked to the substrate as bidentate inner sphere complexes (EXAFS study). Surface acidity constants were determined by simulation of potentiometric titration curves obtained for each solid suspension using FITEQL code (CCM). As sorption equilibria were defined, experimental retention data simulation was performed with respect to structural

  10. Crystal structure of bis(3-bromomesityl(quinolin-1-ium-8-ylboron(III tribromide

    Directory of Open Access Journals (Sweden)

    Jungho Son

    2015-09-01

    Full Text Available The title compound, C27H26.82BBr2.18N+·Br3−, is a cationic triarylborane isolated as its tribromide salt. The aryl substituents include a protonated 8-quinolyl group and two 3-bromomesityl groups. The molecule was prepared on combination of 3:1 Br2 and dimesityl(quinolin-8-ylborane in hexanes. The refinement of the structure indicated a degree of `over-bromination' (beyond two bromine atoms for the cation. There are two tribromide ions in the asymmetric unit, both completed by crystallographic inversion symmetry.

  11. Second-order contributions to the structure functions in deep inelastic scattering III The singlet

    CERN Document Server

    González-Arroyo, A

    1980-01-01

    For pt.II see ibid., vol.159, p.512 (1979). Pointlike QCD predictions for the singlet part of the structure functions are given up to next- to-leading order of perturbation theory. This generalises the result obtained in pt.I (see ibid., vol.153, p.161, 1979) which deals with the non-singlet case. An interesting by-product is an exact and simple analytical expression for the anomalous dimension matrix to second non-trivial order in the QCD coupling constant. (18 refs).

  12. Non-local exchange correlation functionals impact on the structural, electronic and optical properties of III-V arsenides

    KAUST Repository

    Anua, N. Najwa

    2013-08-20

    Exchange correlation (XC) energy functionals play a vital role in the efficiency of density functional theory (DFT) calculations, more soundly in the calculation of fundamental electronic energy bandgap. In the present DFT study of III-arsenides, we investigate the implications of XC-energy functional and corresponding potential on the structural, electronic and optical properties of XAs (X = B, Al, Ga, In). Firstly we report and discuss the optimized structural lattice parameters and the band gap calculations performed within different non-local XC functionals as implemented in the DFT-packages: WIEN2k, CASTEP and SIESTA. These packages are representative of the available code in ab initio studies. We employed the LDA, GGA-PBE, GGA-WC and mBJ-LDA using WIEN2k. In CASTEP, we employed the hybrid functional, sX-LDA. Furthermore LDA, GGA-PBE and meta-GGA were employed using SIESTA code. Our results point to GGA-WC as a more appropriate approximation for the calculations of structural parameters. However our electronic bandstructure calculations at the level of mBJ-LDA potential show considerable improvements over the other XC functionals, even the sX-LDA hybrid functional. We report also the optical properties within mBJ potential, which show a nice agreement with the experimental measurements in addition to other theoretical results. © 2013 IOP Publishing Ltd.

  13. Electronic structure and optical properties of Eu(III) tris-β-diketonate adducts with 1,10-phenanthroline

    Science.gov (United States)

    Shurygin, A. V.; Korochentsev, V. V.; Cherednichenko, A. I.; Mirochnik, A. G.; Kalinovskaya, I. V.; Vovna, V. I.

    2018-03-01

    Adducts of tris-β-diketonates of the rare earth metal Eu(III) with 1,10-phenanthroline are studied by photoelectron spectroscopy and quantum chemistry methods. The electronic structure, peculiarities of the nature of chemical bonds, and the geometric structure of the adducts are determined. The interpretation of UV photoelectron spectra of vapors and X-ray photoelectron spectra of solid is carried out with the chosen technique. DFT/TDDFT methods make it possible to study the 1,10-phenanthroline molecule influence on the adduct electronic structure and to analyze the electronic effects of substitution of methyl groups by trifluoromethyl groups in the ligands. At transition from the tris-β-diketonate complexes to the adducts, it is observed an increase of the absorption region and a decrease in the energy gap that contributes to the efficiency growth in electronic excitation energy transfer in the ligand-metal. Moreover, phenanthroline displaces water groups, that are luminescence quenchers, from the first coordination sphere, closes coordination in the adduct, and blocks their further attachment. Both factors contribute to an increase in the luminescence intensity.

  14. The topology of large-scale structure. III. Analysis of observations

    International Nuclear Information System (INIS)

    Gott, J.R. III; Weinberg, D.H.; Miller, J.; Thuan, T.X.; Schneider, S.E.

    1989-01-01

    A recently developed algorithm for quantitatively measuring the topology of large-scale structures in the universe was applied to a number of important observational data sets. The data sets included an Abell (1958) cluster sample out to Vmax = 22,600 km/sec, the Giovanelli and Haynes (1985) sample out to Vmax = 11,800 km/sec, the CfA sample out to Vmax = 5000 km/sec, the Thuan and Schneider (1988) dwarf sample out to Vmax = 3000 km/sec, and the Tully (1987) sample out to Vmax = 3000 km/sec. It was found that, when the topology is studied on smoothing scales significantly larger than the correlation length (i.e., smoothing length, lambda, not below 1200 km/sec), the topology is spongelike and is consistent with the standard model in which the structure seen today has grown from small fluctuations caused by random noise in the early universe. When the topology is studied on the scale of lambda of about 600 km/sec, a small shift is observed in the genus curve in the direction of a meatball topology. 66 refs

  15. The topology of large-scale structure. III - Analysis of observations

    Science.gov (United States)

    Gott, J. Richard, III; Miller, John; Thuan, Trinh X.; Schneider, Stephen E.; Weinberg, David H.; Gammie, Charles; Polk, Kevin; Vogeley, Michael; Jeffrey, Scott; Bhavsar, Suketu P.; Melott, Adrian L.; Giovanelli, Riccardo; Hayes, Martha P.; Tully, R. Brent; Hamilton, Andrew J. S.

    1989-05-01

    A recently developed algorithm for quantitatively measuring the topology of large-scale structures in the universe was applied to a number of important observational data sets. The data sets included an Abell (1958) cluster sample out to Vmax = 22,600 km/sec, the Giovanelli and Haynes (1985) sample out to Vmax = 11,800 km/sec, the CfA sample out to Vmax = 5000 km/sec, the Thuan and Schneider (1988) dwarf sample out to Vmax = 3000 km/sec, and the Tully (1987) sample out to Vmax = 3000 km/sec. It was found that, when the topology is studied on smoothing scales significantly larger than the correlation length (i.e., smoothing length, lambda, not below 1200 km/sec), the topology is spongelike and is consistent with the standard model in which the structure seen today has grown from small fluctuations caused by random noise in the early universe. When the topology is studied on the scale of lambda of about 600 km/sec, a small shift is observed in the genus curve in the direction of a 'meatball' topology.

  16. The topology of large-scale structure. III - Analysis of observations. [in universe

    Science.gov (United States)

    Gott, J. Richard, III; Weinberg, David H.; Miller, John; Thuan, Trinh X.; Schneider, Stephen E.

    1989-01-01

    A recently developed algorithm for quantitatively measuring the topology of large-scale structures in the universe was applied to a number of important observational data sets. The data sets included an Abell (1958) cluster sample out to Vmax = 22,600 km/sec, the Giovanelli and Haynes (1985) sample out to Vmax = 11,800 km/sec, the CfA sample out to Vmax = 5000 km/sec, the Thuan and Schneider (1988) dwarf sample out to Vmax = 3000 km/sec, and the Tully (1987) sample out to Vmax = 3000 km/sec. It was found that, when the topology is studied on smoothing scales significantly larger than the correlation length (i.e., smoothing length, lambda, not below 1200 km/sec), the topology is spongelike and is consistent with the standard model in which the structure seen today has grown from small fluctuations caused by random noise in the early universe. When the topology is studied on the scale of lambda of about 600 km/sec, a small shift is observed in the genus curve in the direction of a 'meatball' topology.

  17. Preparation and crystal and molecular structure of tris(diethyldithiocarbamato)dimethylphenylphosphinetechnetium(III)

    International Nuclear Information System (INIS)

    Batsanov, A.S.; Struchkov, Yu.T.; Lorenz, B.; Wahren, M.

    1984-01-01

    The title compound Tc(S 2 CNEt 2 ) 3 (Me 2 PhP) I has been prepared by the reaction of TcCl 3 (Me 2 PhP) 3 with NaS 2 CNEt 2 . The crystal structure of I has been determined by single-crystal X-ray diffraction methods at room temperature. Crystals are rhombic, space group P2 1 2 1 2 1 , with a = 8.708(1), b = 12.012(1), c = 29.626(3) A and Z = 4. The compound consists of discrete I molecules. The technetium atom has a seven-coordinated environment which is best described as a distorted pentagonal bipyramid. The Tc-P distance (2.330(3) A) is remarkably short compared with other technetium complexes with mono-dentate phosphine ligands. (author)

  18. Single-field consistency relations of large scale structure part III: test of the equivalence principle

    Energy Technology Data Exchange (ETDEWEB)

    Creminelli, Paolo [Abdus Salam International Centre for Theoretical Physics, Strada Costiera 11, Trieste, 34151 (Italy); Gleyzes, Jérôme; Vernizzi, Filippo [CEA, Institut de Physique Théorique, Gif-sur-Yvette cédex, F-91191 France (France); Hui, Lam [Physics Department and Institute for Strings, Cosmology and Astroparticle Physics, Columbia University, New York, NY, 10027 (United States); Simonović, Marko, E-mail: creminel@ictp.it, E-mail: jerome.gleyzes@cea.fr, E-mail: lhui@astro.columbia.edu, E-mail: msimonov@sissa.it, E-mail: filippo.vernizzi@cea.fr [SISSA, via Bonomea 265, Trieste, 34136 (Italy)

    2014-06-01

    The recently derived consistency relations for Large Scale Structure do not hold if the Equivalence Principle (EP) is violated. We show it explicitly in a toy model with two fluids, one of which is coupled to a fifth force. We explore the constraints that galaxy surveys can set on EP violation looking at the squeezed limit of the 3-point function involving two populations of objects. We find that one can explore EP violations of order 10{sup −3}÷10{sup −4} on cosmological scales. Chameleon models are already very constrained by the requirement of screening within the Solar System and only a very tiny region of the parameter space can be explored with this method. We show that no violation of the consistency relations is expected in Galileon models.

  19. Ab initio electronic band structure study of III-VI layered semiconductors

    Science.gov (United States)

    Olguín, Daniel; Rubio-Ponce, Alberto; Cantarero, Andrés

    2013-08-01

    We present a total energy study of the electronic properties of the rhombohedral γ-InSe, hexagonal ɛ-GaSe, and monoclinic GaTe layered compounds. The calculations have been done using the full potential linear augmented plane wave method, including spin-orbit interaction. The calculated valence bands of the three compounds compare well with angle resolved photoemission measurements and a discussion of the small discrepancies found has been given. The present calculations are also compared with recent and previous band structure calculations available in the literature for the three compounds. Finally, in order to improve the calculated band gap value we have used the recently proposed modified Becke-Johnson correction for the exchange-correlation potential.

  20. Outcomes of systemic/strategic team consultation: III. The importance of therapist warmth and active structuring.

    Science.gov (United States)

    Green, R J; Herget, M

    1991-09-01

    This is the third in a series of reports on a small-sample study of systemic/strategic team consultations. It sheds new light on aspects of the therapeutic alliance in Milan-informed therapy. Ratings of the end-of-session interventions and ratings of the therapist's relationship skills (warmth, active structuring) significantly predicted client improvement at 1-month and 3-year followups. These results dispute the Milan team's idea that an intervention's effects are unpredictable. Also, our findings challenge the way some teams have adopted an impersonal, emotionally unresponsive style under the guise of "neutrality." In view of this and other recent studies, we conclude that systemic/strategic therapists should devote more attention to collaborative and affective qualities of the therapeutic alliance.

  1. Galaxy structure from multiple tracers - III. Radial variations in M87's IMF

    Science.gov (United States)

    Oldham, Lindsay; Auger, Matthew

    2018-03-01

    We present the first constraints on stellar mass-to-light ratio gradients in an early-type galaxy (ETG) using multiple dynamical tracer populations to model the dark and luminous mass structure simultaneously. We combine the kinematics of the central starlight, two globular cluster populations and satellite galaxies in a Jeans analysis to obtain new constraints on M87's mass structure, employing a flexible mass model which allows for radial gradients in the stellar-mass-to-light ratio. We find that, in the context of our model, a radially declining stellar-mass-to-light ratio is strongly favoured. Modelling the stellar-mass-to-light ratio as following a power law, ϒ⋆ ˜ R-μ, we infer a power-law slope μ = -0.54 ± 0.05; equally, parametrizing the stellar-mass-to-light ratio via a central mismatch parameter relative to a Salpeter initial mass function (IMF), α, and scale radius RM, we find α > 1.48 at 95% confidence and RM = 0.35 ± 0.04 kpc. We use stellar population modelling of high-resolution 11-band HST photometry to show that such a steep gradient cannot be achieved by variations in only the metallicity, age, dust extinction and star formation history if the stellar IMF remains spatially constant. On the other hand, the stellar-mass-to-light ratio gradient that we find is consistent with an IMF whose inner slope changes such that it is Salpeter-like in the central ˜0.5 kpc and becomes Chabrier-like within the stellar effective radius. This adds to recent evidence that the non-universality of the IMF in ETGs may be confined to their core regions, and points towards a picture in which the stars in these central regions may have formed in fundamentally different physical conditions.

  2. Chest wall – a structure underestimated in ultrasonography. Part III: Neoplastic lesions

    Directory of Open Access Journals (Sweden)

    Andrzej Smereczyński

    2017-12-01

    Full Text Available Chest wall neoplasms mainly include malignancies, metastatic in particular. Differential diagnosis should include clinical data; tumor location, extent, delineation; the degree of homogeneity; the presence of calcifications; the nature of bone destruction and the degree of vascularization. The aim of the paper is to present both the benefits and limitations of ultrasound for the diagnosis of chest wall neoplasms. The neoplastic process may be limited to the chest wall; it may spread from the chest wall into the intrathoracic structures or spread from the inside of the chest towards the chest wall. Benign tumors basically originate from vessels, nerves, bones, cartilage and soft tissues. In this paper, we briefly discuss malformations of blood and lymphatic vessels, glomus tumor as well as neurogenic tumors originating in the thoracic branches of the spinal nerves and the autonomic visceral system. Metastases, particularly lung, breast, kidney cancer, melanoma and prostate cancer, are predominant tumors of the osteocartilaginous structures of the chest wall. Plasma cell myeloma is also relatively common. The vast majority of these lesions are osteolytic, which is reflected in ultrasound as irregular cortical defects. Osteoblastic foci result only in irregular outline of the bone surface. Lipomas are the most common neoplasms of the chest wall soft tissue. Elastofibroma is another tumor with characteristic echostructure. Desmoid fibromatosis, which is considered to be a benign lesion with local aggressivity and recurrences after surgical resection, represents an interesting tumor form the clinical point of view. Ultrasonography represents an optimal tool for the monitoring of different biopsies of pathological lesions located in the chest wall. Based on our experiences and literature data, this method should be considered as a preliminary diagnosis of patients with chest wall tumors.

  3. Magnetic islands created by resonant helical windings

    International Nuclear Information System (INIS)

    Fernandes, A.S.; Heller, M.V.; Caldas, I.L.

    1986-01-01

    The triggering of disruptive instabilities by resonant helical windings in large aspect-ratio tokamaks is associated to destruction of magnetic surfaces. The Chirikov condition is applied to estimate analytically the helical winding current thresholds for ergodization of the magnetic field lines. (Autor) [pt

  4. Helicity amplitudes for matter-coupled gravity

    International Nuclear Information System (INIS)

    Aldrovandi, R.; Novaes, S.F.; Spehler, D.

    1992-07-01

    The Weyl-van der Waerden spinor formalism is applied to the evaluation of helicity invariant amplitudes in the framework of linearized gravitation. The graviton couplings to spin-0, 1 - 2 , 1, and 3 - 2 particles are given, and, to exhibit the reach of this method, the helicity amplitudes for the process electron + positron → photon + graviton are obtained. (author)

  5. Passive base isolation with superelastic nitinol SMA helical springs

    International Nuclear Information System (INIS)

    Huang, Bin; Zhang, Haiyang; Wang, Han; Song, Gangbing

    2014-01-01

    Seismic isolation of structures such as multi-story buildings, nuclear reactors, bridges, and liquid storage tanks should be designed to preserve structural integrity. By implementing seismic isolation technology, the deformation of superstructures can be dramatically reduced, consequently helping to protect their safety as well. In this paper, an innovative type of passive base isolation system, which is mainly composed of superelastic nitinol SMA helical springs, is developed. In order to verify the effectiveness of the proposed system, a two-story experimental steel frame model is constructed, and two superelastic SMA helical springs are thermo-mechanically built in the laboratory. To describe the nonlinear mechanical properties of the superelastic SMA helical springs under reciprocating load, a phenomenological model is presented in terms of a series of tensile tests. Afterwards, a numerical model of the two-story frame with the suggested isolation system is set up to simulate the response of the isolated frame subjected to an earthquake. Both the experimental and the numerical simulation results indicate that the proposed base isolation system can remarkably suppress structural vibrations and has improved isolation effects when compared with a steel spring isolation system. Due to the capabilities of energy dissipation as well as fully re-centering, it is very applicable to utilize the suggested isolation system in base isolated structures to resist earthquakes. (paper)

  6. Silica biomineralization via the self-assembly of helical biomolecules.

    Science.gov (United States)

    Liu, Ben; Cao, Yuanyuan; Huang, Zhehao; Duan, Yingying; Che, Shunai

    2015-01-21

    The biomimetic synthesis of relevant silica materials using biological macromolecules as templates via silica biomineralization processes attract rapidly rising attention toward natural and artificial materials. Biomimetic synthesis studies are useful for improving the understanding of the formation mechanism of the hierarchical structures found in living organisms (such as diatoms and sponges) and for promoting significant developments in the biotechnology, nanotechnology and materials chemistry fields. Chirality is a ubiquitous phenomenon in nature and is an inherent feature of biomolecular components in organisms. Helical biomolecules, one of the most important types of chiral macromolecules, can self-assemble into multiple liquid-crystal structures and be used as biotemplates for silica biomineralization, which renders them particularly useful for fabricating complex silica materials under ambient conditions. Over the past two decades, many new silica materials with hierarchical structures and complex morphologies have been created using helical biomolecules. In this review, the developments in this field are described and the recent progress in silica biomineralization templating using several classes of helical biomolecules, including DNA, polypeptides, cellulose and rod-like viruses is summarized. Particular focus is placed on the formation mechanism of biomolecule-silica materials (BSMs) with hierarchical structures. Finally, current research challenges and future developments are discussed in the conclusion. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. Synthesis of Stable and Soluble One-Handed Helical Homopoly(substituted acetylenes without the Coexistence of Any Other Chiral Moieties via Two-Step Polymer Reactions in Membrane State: Molecular Design of the Starting Monomer

    Directory of Open Access Journals (Sweden)

    Takashi Kaneko

    2012-01-01

    Full Text Available A soluble and stable one-handed helical poly(substituted phenylacetylene without the coexistence of any other chiral moieties was successfully synthesized by asymmetric-induced polymerization of a chiral monomer followed by two-step polymer reactions in membrane state: (1 removing the chiral groups (desubstitution; and (2 introduction of achiral long alkyl groups at the same position as the desubstitution to enhance the solubility of the resulting one-handed helical polymer (resubstitution. The starting chiral monomer should have four characteristic substituents: (i a chiral group bonded to an easily hydrolyzed spacer group; (ii two hydroxyl groups; (iii a long rigid hydrophobic spacer between the chiral group and the polymerizing group; (iv a long achiral group near the chiral group. As spacer group a carbonate ester was selected. The two hydroxyl groups formed intramolecular hydrogen bonds stabilizing a one-handed helical structure in solution before and after the two-step polymer reactions in membrane state. The rigid long hydrophobic spacer, a phenylethynylphenyl group, enhanced the solubility of the starting polymer, and realized effective chiral induction from the chiral side groups to the main chain in the asymmetric-induced polymerization. The long alkyl group near the chiral group avoided shrinkage of the membrane and kept the reactivity of resubstitution in membrane state after removing the chiral groups. The g value (g = ([θ]/3,300/ε for the CD signal assigned to the main chain in the obtained final polymer was almost the same as that of the starting polymer in spite of the absence of any other chiral moieties. Moreover, since the one-handed helical structure was maintained by the intramolecular hydrogen bonds in a solution, direct observation of the one-handed helicity of the final homopolymer has been realized in CD for the solution for the first time.

  8. Late Results of Cox Maze III Procedure in Patients with Atrial Fibrillation Associated with Structural Heart Disease.

    Science.gov (United States)

    Gomes, Gustavo Gir; Gali, Wagner Luis; Sarabanda, Alvaro Valentim Lima; Cunha, Claudio Ribeiro da; Kessler, Iruena Moraes; Atik, Fernando Antibas

    2017-07-01

    Cox-Maze III procedure is one of the surgical techniques used in the surgical treatment of atrial fibrillation (AF). To determine late results of Cox-Maze III in terms of maintenance of sinus rhythm, and mortality and stroke rates. Between January 2006 and January 2013, 93 patients were submitted to the cut-and-sew Cox-Maze III procedure in combination with structural heart disease repair. Heart rhythm was determined by 24-hour Holter monitoring. Procedural success rates were determined by longitudinal methods and recurrence predictors by multivariate Cox regression models. Thirteen patients that obtained hospital discharge alive were excluded due to lost follow-up. The remaining 80 patients were aged 49.9 ± 12 years and 47 (58.7%) of them were female. Involvement of mitral valve and rheumatic heart disease were found in 67 (83.7%) and 63 (78.7%) patients, respectively. Seventy patients (87.5%) had persistent or long-standing persistent AF. Mean follow-up with Holter monitoring was 27.5 months. There were no hospital deaths. Sinus rhythm maintenance rates were 88%, 85.1% and 80.6% at 6 months, 24 months and 36 months, respectively. Predictors of late recurrence of AF were female gender (HR 3.52; 95% CI 1.21-10.25; p = 0.02), coronary artery disease (HR 4.73 95% CI 1.37-16.36; p = 0.01) and greater left atrium diameter (HR 1.05; 95% CI 1.01-1.09; p = 0.02). Actuarial survival was 98.5% at 12, 24 and 48 months and actuarial freedom from stroke was 100%, 100% and 97.5% in the same time frames. The Cox-Maze III procedure, in our experience, is efficacious for sinus rhythm maintenance, with very low late mortality and stroke rates. A operação de Cox-Maze III é uma das variantes técnicas no tratamento cirúrgico da fibrilação atrial (FA). Estudar os resultados tardios da operação de Cox-Maze III, quanto à eficácia na manutenção de ritmo sinusal e taxas de mortalidade e acidente vascular cerebral (AVC). Entre janeiro de 2006 a janeiro de 2013, 93 pacientes

  9. Collagenolytic Matrix Metalloproteinase Activities toward Peptomeric Triple-Helical Substrates.

    Science.gov (United States)

    Stawikowski, Maciej J; Stawikowska, Roma; Fields, Gregg B

    2015-05-19

    Although collagenolytic matrix metalloproteinases (MMPs) possess common domain organizations, there are subtle differences in their processing of collagenous triple-helical substrates. In this study, we have incorporated peptoid residues into collagen model triple-helical peptides and examined MMP activities toward these peptomeric chimeras. Several different peptoid residues were incorporated into triple-helical substrates at subsites P3, P1, P1', and P10' individually or in combination, and the effects of the peptoid residues were evaluated on the activities of full-length MMP-1, MMP-8, MMP-13, and MMP-14/MT1-MMP. Most peptomers showed little discrimination between MMPs. However, a peptomer containing N-methyl Gly (sarcosine) in the P1' subsite and N-isobutyl Gly (NLeu) in the P10' subsite was hydrolyzed efficiently only by MMP-13 [nomenclature relative to the α1(I)772-786 sequence]. Cleavage site analysis showed hydrolysis at the Gly-Gln bond, indicating a shifted binding of the triple helix compared to the parent sequence. Favorable hydrolysis by MMP-13 was not due to sequence specificity or instability of the substrate triple helix but rather was based on the specific interactions of the P7' peptoid residue with the MMP-13 hemopexin-like domain. A fluorescence resonance energy transfer triple-helical peptomer was constructed and found to be readily processed by MMP-13, not cleaved by MMP-1 and MMP-8, and weakly hydrolyzed by MT1-MMP. The influence of the triple-helical structure containing peptoid residues on the interaction between MMP subsites and individual substrate residues may provide additional information about the mechanism of collagenolysis, the understanding of collagen specificity, and the design of selective MMP probes.

  10. Overview of results from the Large Helical Device

    International Nuclear Information System (INIS)

    Yamada, H.

    2010-11-01

    The physical understanding of net-current free helical plasmas has progressed in the Large Helical Device (LHD) since the last Fusion Energy Conference in Geneva, 2008. The experimental results from LHD have promoted detailed physical documentation of features specific to net-current-free 3-D helical plasmas as well as complementary to the tokamak approach. The primary heating source is NBI with a heating power of 23 MW, and ECH with 3.7 MW plays an important role in local heating and power modulation in transport studies. The maximum central density has reached 1.2 x 10 21 m -3 due to the formation of an Internal Diffusion Barrier (IDB) at the magnetic field of 2.5 T. The IDB has been maintained for 3 s by refueling with repetitive pellet injection. The plasma with a central ion temperature reaching 5.6 keV exhibits the formation of an Internal Transport Barrier (ITB). The ion thermal diffusivity decreases to the level predicted by neoclassical transport. This ITB is accompanied by spontaneous toroidal rotation and an Impurity Hole which generates an impurity-free core. Impurity Hole is due to a large outward convection of impurities in spite of the negative radial electric field. The magnitude of the Impurity Hole is enhanced in the magnetic configuration with larger helical ripple and for higher Z impurities. Another mechanism to suppress impurity contamination has been identified at the plasma edge with a stochastic magnetic field. A helical system shares common physics issues with tokamaks such as 3-D equilibria, transport in a stochastic magnetic field, plasma response to a Resonant Magnetic Perturbation (RMP), divertor physics, and the role of radial electric field and meso-scale structure. (author)

  11. Dynamics of zonal flows in helical systems.

    Science.gov (United States)

    Sugama, H; Watanabe, T-H

    2005-03-25

    A theory for describing collisionless long-time behavior of zonal flows in helical systems is presented and its validity is verified by gyrokinetic-Vlasov simulation. It is shown that, under the influence of particles trapped in helical ripples, the response of zonal flows to a given source becomes weaker for lower radial wave numbers and deeper helical ripples while a high-level zonal-flow response, which is not affected by helical-ripple-trapped particles, can be maintained for a longer time by reducing their bounce-averaged radial drift velocity. This implies a possibility that helical configurations optimized for reducing neoclassical ripple transport can simultaneously enhance zonal flows which lower anomalous transport.

  12. Study on reinforced concrete beams with helical transverse reinforcement

    Science.gov (United States)

    Kaarthik Krishna, N.; Sandeep, S.; Mini, K. M.

    2018-02-01

    In a Reinforced Concrete (R.C) structure, major reinforcement is used for taking up tensile stresses acting on the structure due to applied loading. The present paper reports the behavior of reinforced concrete beams with helical reinforcement (transverse reinforcement) subjected to monotonous loading by 3-point flexure test. The results were compared with identically similar reinforced concrete beams with rectangular stirrups. During the test crack evolution, load carrying capacity and deflection of the beams were monitored, analyzed and compared. Test results indicate that the use of helical reinforcement provides enhanced load carrying capacity and a lower deflection proving to be more ductile, clearly indicating the advantage in carrying horizontal loads. An analysis was also carried out using ANSYS software in order to compare the test results of both the beams.

  13. Helical Root Buckling: A Transient Mechanism for Stiff Interface Penetration

    Science.gov (United States)

    Silverberg, Jesse; Noar, Roslyn; Packer, Michael; Harrison, Maria; Cohen, Itai; Henley, Chris; Gerbode, Sharon

    2011-03-01

    Tilling in agriculture is commonly used to loosen the topmost layer of soil and promote healthy plant growth. As roots navigate this mechanically heterogeneous environment, they encounter interfaces between the compliant soil and the underlying compacted soil. Inspired by this problem, we used 3D time-lapse imaging of Medicago Truncatula plants to study root growth in two-layered transparent hydrogels. The layers are mechanically distinct; the top layer is more compliant than the bottom. We observe that the roots form a transient helical structure as they attempt to penetrate the bi-layer interface. Interpreting this phenotype as a form of buckling due to root elongation, we measured the helix size as a function of the surrounding gel modulus. Our measurements show that by twisting the root tip during growth, the helical structure recruits the surrounding medium for an enhanced penetration force allowing the plants access to the lower layer of gel.

  14. Preparation and crystal and molecular structure of mer-trichlorotris(dimethylphenylphosphine)technetium(III)

    Energy Technology Data Exchange (ETDEWEB)

    Bandoli, G; Clemente, D A; Mazzi, U [Consiglio Nazionale delle Ricerche, Padua (Italy). Lab. di Chimica e Tecnologia dei Radioelementi

    1976-01-01

    The crystal and molecular structure of the title compound has been determined from single-crystal X-ray diffractometer data by Fourier methods and refined by anisotropic block-diagonal least-squares to R 0.054 for 4 065 independent observed reflections. Crystals are monoclinic, space group P2/sub 1//n, with cell parameters a = 10.935(9), b = 39.191(11), c = 13.738(7) A, ..beta.. = 107.33(7)/sup 0/, and Z = 8. The two crystallographically independent molecules are stereochemically equivalent (there is only a small difference in the orientation of a benzene ring) and the metal atom has a somewhat distorted octahedral co-ordination, with two pairs of like ligands mutually trans. Technetium-ligand bond distances are: Tc-Cl(trans to P) 2.46(1), Tc-Cl(trans to Cl) both 2.33(1), Tc-P(trans to Cl) 2.42(1) and Tc-P(trans to P) both 2.47(1) A. The noticeable trans-influence of the phosphine ligands on Tc-Cl bonds is discussed.

  15. STRUCTURE AND THERMAL STABILITY OF THE BENZO-15-CROWN-5 WITH LANTHANUM (III BROMIDE COMPLEX

    Directory of Open Access Journals (Sweden)

    Muhammad Idiris Saleh

    2010-06-01

    Full Text Available The reaction of benzo-15-crown-5 (C14H20O5 ligand with La(NO33.7H2O in the presence of HBr has resulted in the production of an exotic sandwich complex, [LaC28H36Br4O10][3Br]. The crystal system is triclinic with space group P1, a = 12.5834(14 Å, b = 13.5816(16 Å, c = 13.8403(16 Å, a = 70.751(2°, b = 66.773(2° and g = 67.631(2°. The cation comprises of the lanthanum atom coordinated to two crowns via three oxygen atoms from each crown in a η3-sandwich fashion. The two phenyl groups of the crown are brominated. The La-OLigand bond lengths are between 2.857(7 and 2.949(7 Å. The trianion [3Br]3- is linear with Br-Br bond lengths of 2.518(2 and 2.560(2 Å respectively. The molecule is stabilized by intermolecular interactions of the type C-H...Br to form dimers and are arranged parallel to bc face.  Keywords: lanthanum, benzo-15-crown-5, hydrogen bonding, bromination, x-ray structure

  16. Structural and Optical Properties of Group III Doped Hydrothermal ZnO Thin Films

    KAUST Repository

    Mughal, Asad J.

    2017-01-11

    In this work, we employ a simple two-step growth technique to deposit impurity doped heteroepitaxial thin films of (0001) ZnO onto (111) MgAl2O4 spinel substrates through a combination of atomic layer deposition (ALD) and hydrothermal growth. The hydrothermal layer is doped with Al, Ga, and In through the addition of their respective nitrate salts. We evaluated the effect that varying the concentrations of these dopants has on both the structural and optical properties of these films. It was found that the epitaxial ALD layer created a ⟨111⟩MgAl2O4∥⟨0001⟩ZnO out-of-plane orientation and a ⟨1¯1¯2⟩MgAl2O4∥∥⟨011¯0⟩ZnO in-plane orientation between the film and substrate. The rocking curve line widths ranged between 0.75° and 1.80° depending on dopant concentration. The optical bandgap determined through the Tauc method was between 3.28 eV and 3.39 eV and showed a Burstein-Moss shift with increasing dopant concentration.

  17. Tailoring band structure and band filling in a simple cubic (IV, III)-VI superconductor

    Science.gov (United States)

    Kriener, M.; Kamitani, M.; Koretsune, T.; Arita, R.; Taguchi, Y.; Tokura, Y.

    2018-04-01

    Superconductivity and its underlying mechanisms are one of the most active research fields in condensed-matter physics. An important question is how to enhance the transition temperature Tc of a superconductor. In this respect, the possibly positive role of valence-skipping elements in the pairing mechanism has been attracting considerable interest. Here we follow this pathway and successfully enhance Tc up to almost 6 K in the simple chalcogenide SnTe known as a topological crystalline insulator by doping the valence-skipping element In substitutionally for the Sn site and codoping Se for the Te site. A high-pressure synthesis method enabled us to form single-phase solid solutions Sn1 -xInxTe1 -ySey over a wide composition range while keeping the cubic structure necessary for the superconductivity. Our experimental results are supported by density-functional theory calculations which suggest that even higher Tc values would be possible if the required doping range was experimentally accessible.

  18. Crystal structures of two erbium(III complexes with 4-aminobenzoic acid and 4-chloro-3-nitrobenzoic acid

    Directory of Open Access Journals (Sweden)

    Graham Smith

    2015-12-01

    Full Text Available The crystal structures of two erbium(III complexes with 4-aminobenzoic acid (4-ABAH, namely bis(μ2-4-aminobenzoato-κ2O:O′bis[bis(4-aminobenzoato-κ2O,O′diaquaerbium(III] dihydrate, [Er2(C7H6NO26(H2O4]·2H2O, (I, and 4-chloro-3-nitrobenzoic acid (CLNBAH, namely poly[hexakis(μ2-4-chloro-3-nitrobenzoato-κ2O:O′bis(dimethyl sulfoxide-κOdierbium(III], [Er2(C7H3ClNO46(C2H6OS2]n, (II, have been determined. In the structure of solvatomorphic compound (I, the symmetry-related irregular ErO8 coordination polyhedra in the discrete centrosymmetric dinuclear complex comprise two monodentate water molecules and six carboxylate O-atom donors, four from two bidentate carboxylate O,O′-chelate groups and two from the bis-monodentate O:O′-bridging group of the third 4-ABA anion. The Er—O bond-length range is 2.232 (3–2.478 (3 Å and the Er...Er separation in the dinuclear complex unit is 4.7527 (4 Å. One of the coordinating water molecules is involved in an intra-unit O—H...O hydrogen-bonding association with an inversion-related carboxylate O-atom acceptor. In contrast, the anhydrous compound (II is polymeric, based on centrosymmetric dinuclear repeat units comprising ErO7 coordination polyhedra which involve four O-atom donors from two bidentate O:O′-bridging carboxylate groups, one O-atom donor from the monodentate dimethyl sulfoxide ligand and two O-atom donors from the third bridging CLNBA anion. The latter provides the inter-unit link in the one-dimensional coordination polymer extending along [100]. The Er—O bond-length range in (II is 2.239 (6–2.348 (6 Å and the Er...Er separation within the dinuclear unit is 4.4620 (6 Å. In the crystal of (I, extensive inter-dimer O—H...O and N—H...O hydrogen-bonding interactions involving both the coordinating water molecules and the solvent water molecules, as well as the amine groups of the 4-ABA anions, give an overall three-dimensional network structure. Within

  19. Investigation of the Stress Intensity Limits of ASME Section III Div.5 for Structure Design Criteria of SFR Fuel Assembly

    Energy Technology Data Exchange (ETDEWEB)

    Choo, Jin-Yup; Kim, Hyung-Kyu; Cheon, Jin-Sik [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2016-10-15

    These affect the mechanical design of the fuel assembly components. And thus, appropriate structural design criteria should also be chosen to incorporate the specific design conditions of the SFR fuel assemblies. Among them, the temperature is one of the most crucial conditions to be concerned because the sodium coolant temperature is normally more than 500ºC which is much higher than that of the LWR (< 350ºC). This implies that a thermal creep should be significantly considered in the SFR fuel assembly mechanical design. In addition to the high temperature condition, an irradiation swelling is also an important behavior that the SFR fuel assembly material should accommodate. To incorporate the temperature and irradiation impacts, the material of the fuel assembly components is presently determined to be made of HT-9, the ferriticmartensitic steel. In this paper, the ASME Sec. III Div. 5 (referred to as ‘Div. 5’ hereinafter), which was developed for a ‘high temperature reactor’, is considered as one of the structural design criteria for the mechanical design of SFR fuel assemblies. In this paper, the stress intensity limits, S{sub m} and S{sub t} of HT-9 were built for the structural criteria of an SFR fuel assembly. S{sub m} is obtained from the ultimate strength. As for S{sub t}, it is more complicated because of its dependency of time duration in addition to temperature. Following the definition of S{sub mt}, the method in the ASME Sec. III Div. 1, Subsec. NH was consulted. We found that the Sm is adopted as S{sub mt} under the temperature about 470ºC which is relatively low temperature range and over 470ºC with relatively short time duration as 1000 hours. And the S{sub t} is adopted as Smt at over 470ºC and long time duration over 34800 hours, and over 520ºC and 10{sup 4} hours too. And at over 570ºC and 1000 hours, and at over 630ºC and 100 hours, S{sub t} is also adopted for S{sub mt}.

  20. The HIFI spectral survey of AFGL 2591 (CHESS). III. Chemical structure of the protostellar envelope

    Science.gov (United States)

    Kaźmierczak-Barthel, M.; Semenov, D. A.; van der Tak, F. F. S.; Chavarría, L.; van der Wiel, M. H. D.

    2015-02-01

    Aims: The aim of this work is to understand the richness of chemical species observed in the isolated high-mass envelope of AFGL 2591, a prototypical object for studying massive star formation. Methods: Based on HIFI and JCMT data, the molecular abundances of species found in the protostellar envelope of AFGL 2591 were derived with a Monte Carlo radiative transfer code (Ratran), assuming a mixture of constant and 1D stepwise radial profiles for abundance distributions. The reconstructed 1D abundances were compared with the results of the time-dependent gas-grain chemical modeling, using the best-fit 1D power-law density structure. The chemical simulations were performed considering ages of 1-5 × 104 years, cosmic ray ionization rates of 5-500 × 10-17 s-1, uniformly-sized 0.1-1 μm dust grains, a dust/gas ratio of 1%, and several sets of initial molecular abundances with C/O 1. The most important model parameters varied one by one in the simulations are age, cosmic ray ionization rate, external UV intensity, and grain size. Results: Constant abundance models give good fits to the data for CO, CN, CS, HCO+, H2CO, N2H+, CCH, NO, OCS, OH, H2CS, O, C, C+, and CH. Models with an abundance jump at 100 K give good fits to the data for NH3, SO, SO2, H2S, H2O, HCl, and CH3OH. For HCN and HNC, the best models have an abundance jump at 230 K. The time-dependent chemical model can accurately explain abundance profiles of 15 out of these 24 species. The jump-like radial profiles for key species like HCO+, NH3, and H2O are consistent with the outcome of the time-dependent chemical modeling. The best-fit model has a chemical age of ~10-50 kyr, a solar C/O ratio of 0.44, and a cosmic-ray ionization rate of ~5 × 10-17 s-1. The grain properties and the intensity of the external UV field do not strongly affect the chemical structure of the AFGL 2591 envelope, whereas its chemical age, the cosmic-ray ionization rate, and the initial abundances play an important role. Conclusions: We

  1. Spectroscopic, structure and antimicrobial activity of new Y(III) and Zr(IV) ciprofloxacin

    Science.gov (United States)

    Sadeek, Sadeek A.; El-Shwiniy, Walaa H.; Zordok, Wael A.; El-Didamony, Akram M.

    2011-02-01

    The preparation and characterization of the new solid complexes [Y(CIP) 2(H 2O) 2]Cl 3·10H 2O and [ZrO(CIP) 2Cl]Cl·15H 2O formed in the reaction of ciprofloxacin (CIP) with YCl 3 and ZrOCl 2·8H 2O in ethanol and methanol, respectively, at room temperature were reported. The isolated complexes have been characterized with elemental analysis, IR spectroscopy, conductance measurements, UV-vis and 1H NMR spectroscopic methods and thermal analyses. The results support the formation of the complexes and indicate that ciprofloxacin reacts as a bidentate ligand bound to the metal ion through the pyridone oxygen and one carboxylato oxygen. The activation energies, E*; entropies, Δ S*; enthalpies, Δ H*; Gibbs free energies, Δ G*, of the thermal decomposition reactions have been derived from thermogravimetric (TGA) and differential thermogravimetric (DTG) curves, using Coats-Redfern and Horowitz-Metzeger methods. The proposed structure of the two complexes was detected by using the density functional theory (DFT) at the B3LYP/CEP-31G level of theory. The ligand as well as their metal complexes was also evaluated for their antibacterial activity against several bacterial species, such as Staphylococcus aureus ( S. aureus), Escherichia coli ( E. coli) and Pseudomonas aeruginosa ( P. aeruginosa) and antifungal screening was studied against two species ( Penicillium ( P. rotatum) and Trichoderma ( T. sp.)). This study showed that the metal complexes are more antibacterial as compared to free ligand and no antifungal activity observed for ligand and their complexes.

  2. Crystal structures of the SAM-III/S[subscript MK] riboswitch reveal the SAM-dependent translation inhibition mechanism

    Energy Technology Data Exchange (ETDEWEB)

    Lu, C.; Smith, A.M.; Fuchs, R.T.; Ding, F.; Rajashankar, K.; Henkin, T.M.; Ke, A. (Cornell); (OSU)

    2010-01-07

    Three distinct classes of S-adenosyl-L-methionine (SAM)-responsive riboswitches have been identified that regulate bacterial gene expression at the levels of transcription attenuation or translation inhibition. The SMK box (SAM-III) translational riboswitch has been identified in the SAM synthetase gene in members of the Lactobacillales. Here we report the 2.2-{angstrom} crystal structure of the Enterococcus faecalis SMK box riboswitch. The Y-shaped riboswitch organizes its conserved nucleotides around a three-way junction for SAM recognition. The Shine-Dalgarno sequence, which is sequestered by base-pairing with the anti-Shine-Dalgarno sequence in response to SAM binding, also directly participates in SAM recognition. The riboswitch makes extensive interactions with the adenosine and sulfonium moieties of SAM but does not appear to recognize the tail of the methionine moiety. We captured a structural snapshot of the SMK box riboswitch sampling the near-cognate ligand S-adenosyl-L-homocysteine (SAH) in which SAH was found to adopt an alternative conformation and fails to make several key interactions.

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

    Directory of Open Access Journals (Sweden)

    Maksym Seredyuk

    2015-01-01

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

  4. EVOLUTION OF MAGNETIC HELICITY AND ENERGY SPECTRA OF SOLAR ACTIVE REGIONS

    International Nuclear Information System (INIS)

    Zhang, Hongqi; Brandenburg, Axel; Sokoloff, D. D.

    2016-01-01

    We adopt an isotropic representation of the Fourier-transformed two-point correlation tensor of the magnetic field to estimate the magnetic energy and helicity spectra as well as current helicity spectra of two individual active regions (NOAA 11158 and NOAA 11515) and the change of the spectral indices during their development as well as during the solar cycle. The departure of the spectral indices of magnetic energy and current helicity from 5/3 are analyzed, and it is found that it is lower than the spectral index of the magnetic energy spectrum. Furthermore, the fractional magnetic helicity tends to increase when the scale of the energy-carrying magnetic structures increases. The magnetic helicity of NOAA 11515 violates the expected hemispheric sign rule, which is interpreted as an effect of enhanced field strengths at scales larger than 30–60 Mm with opposite signs of helicity. This is consistent with the general cycle dependence, which shows that around the solar maximum the magnetic energy and helicity spectra are steeper, emphasizing the large-scale field

  5. EVOLUTION OF MAGNETIC HELICITY AND ENERGY SPECTRA OF SOLAR ACTIVE REGIONS

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Hongqi [Key Laboratory of Solar Activity, National Astronomical Observatories, Chinese Academy of Sciences, Beijing 100012 (China); Brandenburg, Axel [Nordita, KTH Royal Institute of Technology and Stockholm University, Roslagstullsbacken 23, SE-10691 Stockholm (Sweden); Sokoloff, D. D., E-mail: hzhang@bao.ac.cn [Department of Physics, Moscow University, 119992 Moscow (Russian Federation)

    2016-03-10

    We adopt an isotropic representation of the Fourier-transformed two-point correlation tensor of the magnetic field to estimate the magnetic energy and helicity spectra as well as current helicity spectra of two individual active regions (NOAA 11158 and NOAA 11515) and the change of the spectral indices during their development as well as during the solar cycle. The departure of the spectral indices of magnetic energy and current helicity from 5/3 are analyzed, and it is found that it is lower than the spectral index of the magnetic energy spectrum. Furthermore, the fractional magnetic helicity tends to increase when the scale of the energy-carrying magnetic structures increases. The magnetic helicity of NOAA 11515 violates the expected hemispheric sign rule, which is interpreted as an effect of enhanced field strengths at scales larger than 30–60 Mm with opposite signs of helicity. This is consistent with the general cycle dependence, which shows that around the solar maximum the magnetic energy and helicity spectra are steeper, emphasizing the large-scale field.

  6. Swimming Characteristics of Bioinspired Helical Microswimmers Based on Soft Lotus-Root Fibers

    Directory of Open Access Journals (Sweden)

    Jia Liu

    2017-11-01

    Full Text Available Various kinds of helical swimmers inspired by E. coli bacteria have been developed continually in many types of researches, but most of them are proposed by the rigid bodies. For the targeted drug delivery, the rigid body may hurt soft tissues of the working region with organs. Due to this problem, the biomedical applications of helical swimmers may be restricted. However, the helical microswimmers with the soft and deformable body are appropriate and highly adaptive in a confined environment. Thus, this paper presents a lotus-root-based helical microswimmer, which is fabricated by the fibers of lotus-root coated with magnetic nanoparticles to active under the magnetic fields. The helical microstructures are derived from the intrinsic biological structures of the fibers of the lotus-root. This paper aims to study the swimming characteristic of lotus-root-based microswimmers with deformable helical bodies. In the initial step under the uniform magnetic actuation, the helical microswimmers are bent lightly due to the heterogeneous distribution of the internal stress, and then they undergo a swimming motion which is a spindle-like rotation locomotion. Our experiments report that the microswimmers with soft bodies can locomote faster than those with rigid bodies. Moreover, we also find that the curvature of the shape decreases as a function of actuating field frequency which is related to the deformability of lotus-root fibers.

  7. Topology of helical fluid flow

    DEFF Research Database (Denmark)

    Andersen, Morten; Brøns, Morten

    2014-01-01

    function for the topology of the streamline pattern in incompressible flows. On this basis, we perform a comprehensive study of the topology of the flow field generated by a helical vortex filament in an ideal fluid. The classical expression for the stream function obtained by Hardin (Hardin, J. C. 1982...... the zeroes of a single real function of one variable, and we show that three different flow topologies can occur, depending on a single dimensionless parameter. By including the self-induced velocity on the vortex filament by a localised induction approximation, the stream function is slightly modified...... and an extra parameter is introduced. In this setting two new flow topologies arise, but not more than two critical points occur for any combination of parameters....

  8. Helically coiled tube heat exchanger

    International Nuclear Information System (INIS)

    Harris, A.M.

    1981-01-01

    In a heat exchanger such as a steam generator for a nuclear reactor, two or more bundles of helically coiled tubes are arranged in series with the tubes in each bundle integrally continuing through the tube bundles arranged in series therewith. Pitch values for the tubing in any pair of tube bundles, taken transverse to the path of the reactor coolant flow about the tubes, are selected as a ratio of two unequal integers to permit efficient operation of each tube bundle while maintaining the various tube bundles of the heat exchanger within a compact envelope. Preferably, the helix angle and tube pitch parallel to the path of coolant flow are constant for all tubes in a single bundle so that the tubes are of approximately the same length within each bundle

  9. The quantum Hall effect helicity

    Energy Technology Data Exchange (ETDEWEB)

    Shrivastava, Keshav N., E-mail: keshav1001@yahoo.com [Department of Physics, University of Malaya, Kuala Lumpur 50603 (Malaysia); School of Physics, University of Hyderabad, Hyderabad 500046 (India)

    2015-04-16

    The quantum Hall effect in semiconductor heterostructures is explained by two signs in the angular momentum j=l±s and g=(2j+1)/(2l+1) along with the Landau factor (n+1/2). These modifications in the existing theories explain all of the fractional charges. The helicity which is the sign of the product of the linear momentum with the spin p.s plays an important role for the understanding of the data at high magnetic fields. In particular it is found that particles with positive sign in the spin move in one direction and those with negative sign move in another direction which explains the up and down stream motion of the particles.

  10. Helical magnetic axis configuration combined with l = 1 and weak l = -1 torsatron fields

    International Nuclear Information System (INIS)

    Kikuchi, Hitoshi; Saito, Katsunori; Gesso, Hirokazu; Shiina, Shoichi

    1989-01-01

    The superposition of a relatively weak l = -1 torsatron field on a main l = 1 torsatron field leads to the improvement of the confinement properties due to the formation of a local magnetic well, which results from the local curvature of the helical magnetic axis with a larger excursion in the major radius direction. This l±1 helical magnetic axis system has a comparatively simple, compact coil structure. Here the vacuum configuration properties of l = ±1 system are described. (author)

  11. Diffraction by DNA, carbon nanotubes and other helical nanostructures

    International Nuclear Information System (INIS)

    Lucas, Amand A; Lambin, Philippe

    2005-01-01

    This review discusses the diffraction patterns of x-rays or electrons scattered by fibres of helical biological molecules and by carbon nanotubes (CNTs) from the unified point of view of the Fourier-Bessel transform of an atomic helix. This paper is intended for scientists who are not professional crystallographers. X-ray fibre diffraction patterns of Pauling's protein α-helix and of Crick and Pauling's protein coiled-coil are revisited. This is followed by a non-technical comparison between the historic x-ray diffraction patterns of the A and B conformations of DNA, which were crucial for the discovery of the double helix. The qualitative analysis of the diffraction images is supported by novel optical simulation experiments designed to pinpoint the gross structural informational content of the patterns. The spectacular helical structure of the tobacco mosaic virus determined by Rosalind Franklin and co-workers will then be described as an early example of the great power of x-ray crystallography in determining the structure of a large biomolecular edifice. After these mostly historical and didactic case studies, this paper will consider electron diffraction and transmission electron microscopy of CNTs of great current interest, focusing particularly on recent data obtained for single-wall, double-wall and scrolled nanotubes. Several points of convergence between the interpretations of the diffraction patterns of biological helices and CNTs will be emphasized

  12. Seismic analysis of a helical coil type heat exchanger

    International Nuclear Information System (INIS)

    Nishiguchi, I.; Baba, O.; Yatabe, H.

    1984-01-01

    The intermediate heat exchanger (IHX) which forms the reactor coolant pressure boundary is one of the most important components of the Multi-purpose Experimental Very High Temperature Gas-cooled Reactor (ex. VHTR) under development at Japan Atomic Energy Research Institute. This paper presents the results of the finite element modeling, eigenvalue analysis and dynamic response analysis of the IHX. For the modeling, the structure of the IHX was separated into a helical tube bundle, inner and outer vessels, and a center pipe. The eigenvalue analysis was made for each structure with a detailed three-dimensional finite element model. Then the simplified model of the whole structure of the IHX was constructed using the result of the eigenvalue analysis. A dynamic response analysis was made for the simplified model with and without stoppers of the helical tube bundle supports and the center pipe. The effect of stoppers on the behavior of the center pipe, the helical tube, and the connecting tube is discussed. (author)

  13. A new organically templated gallium(III)-doped chromium(III) fluorophosphite, (C2H10N2)[Ga0.98Cr0.02(HPO3)F3] hydrothermal synthesis, crystal structure and spectroscopic properties

    International Nuclear Information System (INIS)

    Fernandez-Armas, Sergio; Mesa, J.L.; Pizarro, J.L.; Lezama, Luis; Arriortua, M.I.; Rojo, T.

    2004-01-01

    A new organically templated fluoro-phosphite gallium(III)-doped chromium(III) with formula (C 2 H 10 N 2 )[Ga 0.98 Cr 0.02 (HPO 3 )F 3 ] has been synthesized by using mild hydrothermal conditions under autogeneous pressure. The crystal structure has been solved from X-ray single-crystal data. The compound crystallizes in the P2 1 2 1 2 1 orthorhombic space group, with the unit-cell parameters a=12.9417(7) A, b=9.4027(6) A, c=6.3502(4) A and Z=4. The final R factors were R1=0.022 (all data) and wR2=0.050. The crystal structure consists of [Ga 0.98 Cr 0.02 (HPO 3 )F 3 ] 2- anionic chains extended along the c-axis, with the ethylenediammonium cations placed in the cavities of the structure delimited by three different chains. The IR and Raman spectra show the characteristic bands of the phosphite oxoanion. The diffuse reflectance spectroscopy allowed us to calculate the Dq and Racah parameters of the Cr(III) cations in octahedral environment. The values are Dq=1375 cm -1 , B=780 cm -1 and C=3420 cm -1 . The polycrystalline ESR spectra performed at X and Q-bands show the signals belonging to the diluted Cr(III) cation in this phase. From the fit of the X-band ESR spectrum at 4.2 K, the calculated values of the axial (D) and rhombic (E) distortion parameters are 0.075 and 0.042 cm -1 , respectively, the components of the g-tensor being g x =1.98, g y =1.99 and g z =1.90

  14. Density functional theory studies on the structures and water-exchange reactions of aqueous Al(III)-oxalate complexes.

    Science.gov (United States)

    Jin, Xiaoyan; Yan, Yu; Shi, Wenjing; Bi, Shuping

    2011-12-01

    The structures and water-exchange reactions of aqueous aluminum-oxalate complexes are investigated using density functional theory. The present work includes (1) The structures of Al(C(2)O(4))(H(2)O)(4)(+) and Al(C(2)O(4))(2)(H(2)O)(2)(-) were optimized at the level of B3LYP/6-311+G(d,p). The geometries obtained suggest that the Al-OH(2) bond lengths trans to C(2)O(4)(2-) ligand in Al(C(2)O(4))(H(2)O)(4)(+) are much longer than the Al-OH(2) bond lengths cis to C(2)O(4)(2-). For Al(C(2)O(4))(2)(H(2)O)(2)(-), the close energies between cis and trans isomers imply the coexistence in aqueous solution. The (27)Al NMR and (13)C NMR chemical shifts computed with the consideration of sufficient solvent effect using HF GIAO method and 6-311+G(d,p) basis set are in agreement with the experimental values available, indicating the appropriateness of the applied models; (2) The water-exchange reactions of Al(III)-oxalate complexes were simulated at the same computational level. The results show that water exchange proceeds via dissociative pathway and the activation energy barriers are sensitive to the solvent effect. The energy barriers obtained indicate that the coordinated H(2)O cis to C(2)O(4)(2-) in Al(C(2)O(4))(H(2)O)(4)(+) is more labile than trans H(2)O. The water-exchange rate constants (k(ex)) of trans- and cis-Al(C(2)O(4))(2)(H(2)O)(2)(-) were estimated by four methods and their respective characteristics were explored; (3) The significance of the study on the aqueous aluminum-oxalate complexes to environmental chemistry is discussed. The influences of ubiquitous organic ligands in environment on aluminum chemistry behavior can be elucidated by extending this study to a series of Al(III)-organic system.

  15. A topological analysis of large-scale structure, studied using the CMASS sample of SDSS-III

    International Nuclear Information System (INIS)

    Parihar, Prachi; Gott, J. Richard III; Vogeley, Michael S.; Choi, Yun-Young; Kim, Juhan; Kim, Sungsoo S.; Speare, Robert; Brownstein, Joel R.; Brinkmann, J.

    2014-01-01

    We study the three-dimensional genus topology of large-scale structure using the northern region of the CMASS Data Release 10 (DR10) sample of the SDSS-III Baryon Oscillation Spectroscopic Survey. We select galaxies with redshift 0.452 < z < 0.625 and with a stellar mass M stellar > 10 11.56 M ☉ . We study the topology at two smoothing lengths: R G = 21 h –1 Mpc and R G = 34 h –1 Mpc. The genus topology studied at the R G = 21 h –1 Mpc scale results in the highest genus amplitude observed to date. The CMASS sample yields a genus curve that is characteristic of one produced by Gaussian random phase initial conditions. The data thus support the standard model of inflation where random quantum fluctuations in the early universe produced Gaussian random phase initial conditions. Modest deviations in the observed genus from random phase are as expected from shot noise effects and the nonlinear evolution of structure. We suggest the use of a fitting formula motivated by perturbation theory to characterize the shift and asymmetries in the observed genus curve with a single parameter. We construct 54 mock SDSS CMASS surveys along the past light cone from the Horizon Run 3 (HR3) N-body simulations, where gravitationally bound dark matter subhalos are identified as the sites of galaxy formation. We study the genus topology of the HR3 mock surveys with the same geometry and sampling density as the observational sample and find the observed genus topology to be consistent with ΛCDM as simulated by the HR3 mock samples. We conclude that the topology of the large-scale structure in the SDSS CMASS sample is consistent with cosmological models having primordial Gaussian density fluctuations growing in accordance with general relativity to form galaxies in massive dark matter halos.

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

    International Nuclear Information System (INIS)

    Koo, Bon Kweon

    2013-01-01

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

  17. Impact of helical boundary conditions on nonlinear 3D magnetohydrodynamic simulations of reversed-field pinch

    International Nuclear Information System (INIS)

    Veranda, M; Bonfiglio, D; Cappello, S; Chacón, L; Escande, D F

    2013-01-01

    Helical self-organized reversed-field pinch (RFP) regimes emerge both numerically—in 3D visco-resistive magnetohydrodynamic (MHD) simulations—and experimentally, as in the RFX-mod device at high current (I P above 1 MA). These states, called quasi-single helicity (QSH) states, are characterized by the action of a MHD mode that impresses a quasi-helical symmetry to the system, thus allowing a high degree of magnetic chaos healing. This is in contrast with the multiple helicity (MH) states, where magnetic fluctuations create a chaotic magnetic field degrading the confinement properties of the RFP. This paper reports an extensive numerical study performed in the frame of 3D visco-resistive MHD which considers the effect of helical magnetic boundary conditions, i.e. of a finite value of the radial magnetic field at the edge (magnetic perturbation, MP). We show that the system can be driven to a selected QSH state starting from both spontaneous QSH and MH regimes. In particular, a high enough MP can force a QSH helical self-organization with a helicity different from the spontaneous one. Moreover, MH states can be turned into QSH states with a selected helicity. A threshold in the amplitude of MP is observed above which is able to influence the system. Analysis of the magnetic topology of these simulations indicates that the dominant helical mode is able to temporarily sustain conserved magnetic structures in the core of the plasma. The region occupied by conserved magnetic surfaces increases reducing secondary modes' amplitude to experimental-like values. (paper)

  18. Evidence for Mixed Helicity in Erupting Filaments

    Science.gov (United States)

    Muglach, K.; Wang, Y.-M.; Kliem, B.

    2009-09-01

    Erupting filaments are sometimes observed to undergo a rotation about the vertical direction as they rise. This rotation of the filament axis is generally interpreted as a conversion of twist into writhe in a kink-unstable magnetic flux rope. Consistent with this interpretation, the rotation is usually found to be clockwise (as viewed from above) if the post-eruption arcade has right-handed helicity, but counterclockwise if it has left-handed helicity. Here, we describe two non-active-region filament events recorded with the Extreme-Ultraviolet Imaging Telescope on the Solar and Heliospheric Observatory in which the sense of rotation appears to be opposite to that expected from the helicity of the post-event arcade. Based on these observations, we suggest that the rotation of the filament axis is, in general, determined by the net helicity of the erupting system, and that the axially aligned core of the filament can have the opposite helicity sign to the surrounding field. In most cases, the surrounding field provides the main contribution to the net helicity. In the events reported here, however, the helicity associated with the filament "barbs" is opposite in sign to and dominates that of the overlying arcade.

  19. HEMISPHERIC HELICITY TREND FOR SOLAR CYCLE 24

    International Nuclear Information System (INIS)

    Hao Juan; Zhang Mei

    2011-01-01

    Using vector magnetograms obtained with the Spectro-polarimeter (SP) on board Hinode satellite, we studied two helicity parameters (local twist and current helicity) of 64 active regions that occurred in the descending phase of solar cycle 23 and the ascending phase of solar cycle 24. Our analysis gives the following results. (1) The 34 active regions of the solar cycle 24 follow the so-called hemispheric helicity rule, whereas the 30 active regions of the solar cycle 23 do not. (2) When combining all 64 active regions as one sample, they follow the hemispheric helicity sign rule as in most other observations. (3) Despite the so-far most accurate measurement of vector magnetic field given by SP/Hinode, the rule is still weak with large scatters. (4) The data show evidence of different helicity signs between strong and weak fields, confirming previous result from a large sample of ground-based observations. (5) With two example sunspots we show that the helicity parameters change sign from the inner umbra to the outer penumbra, where the sign of penumbra agrees with the sign of the active region as a whole. From these results, we speculate that both the Σ-effect (turbulent convection) and the dynamo have contributed in the generation of helicity, whereas in both cases turbulence in the convection zone has played a significant role.

  20. Electronic structure of Co(III) doped bromo-bridged Ni complexes, [Ni1-xCox(chxn)2Br]Br2.

    Science.gov (United States)

    Xie, Jimin; Wu, Hashen; Kawakami, Daisuke; Iguchi, Hiroaki; Takaishi, Shinya; Yamashita, Masahiro; Matsuzaki, Hiroyuki; Okamoto, Hiroshi; Tanaka, Hisaaki; Kuroda, Shin-ichi

    2008-03-17

    This article describes the electronic structure of the Co(III) doped Br bridged Ni(III) complexes, [Ni(1-x)Cox(chxn)2Br]Br2 (x = 0.01, 0.02, 0.05, and 0.11) by using a optical spectroscopy, scanning tunneling microscopy (STM), and electron spin resonance spectroscopy. In the optical reflectivity spectrum, the new band was formed at about 0.5 eV, which is reasonably recognized as the d(z2) band of doped Co(III) ions. In the STM images of [Ni(1-x)Cox(chxn)2Br]Br2, the bright spots attributable to the tunnel current from the Fermi level of the STM tip to the conduction band of the sample were observed. In addition, some brighter spots were also observed. Because the number of the brighter spots is in good agreement with that of doped Co species, the brighter spots can be assigned to doped Co(III) sites. These are reasonably explained by the tunnel current from the Fermi level of the tip to the d(z2) band of Co(III). The Curie spin concentration was gradually increased with increasing Co(III) ions, which is explained by the scissions of the S = 1/2 1D antiferromagnetic chains.

  1. Modelling simple helically delivered dose distributions

    International Nuclear Information System (INIS)

    Fenwick, John D; Tome, Wolfgang A; Kissick, Michael W; Mackie, T Rock

    2005-01-01

    In a previous paper, we described quality assurance procedures for Hi-Art helical tomotherapy machines. Here, we develop further some ideas discussed briefly in that paper. Simple helically generated dose distributions are modelled, and relationships between these dose distributions and underlying characteristics of Hi-Art treatment systems are elucidated. In particular, we describe the dependence of dose levels along the central axis of a cylinder aligned coaxially with a Hi-Art machine on fan beam width, couch velocity and helical delivery lengths. The impact on these dose levels of angular variations in gantry speed or output per linear accelerator pulse is also explored

  2. Ehlers-Danlos Syndrome type IV: a multi-exon deletion in one of the two COL3A1 alleles affecting structure, stability, and processing of type III procollagen

    International Nuclear Information System (INIS)

    Superti-Furga, A.; Gugler, E.; Gitzelmann, R.; Steinmann, B.

    1988-01-01

    The authors have studied a patient with severe, dominantly inherited Ehlers-Danlos syndrome type IV. The results indicate that this patient carries a deletion of 3.3 kilobase pairs in the triple helical coding domain of one of the two alleles for the pro-α-chains of type III collagen (COL3A1). His cultured skin fibroblasts contain equal amounts of normal length mRNA and of mRNA shortened by approximately 600 bases, and synthesize both normal and shortened pro-α1(III)-chains. In procollagen molecules containing one or more shortened chains, a triple helix is formed with a length of only about 780 amino acids. The mutant procollagen molecules have decreased thermal stability, are less efficiently secreted, and are not processed as their normal counterpart. The deletion in this family is the first mutation to be described in COL3A1

  3. Correct Interpretation of Latent Versus Observed Abilities: "Implications From Structural Equation Modeling Applied to the WISC-III and WIAT Linking Sample"

    Science.gov (United States)

    Oh, Hyeon-Joo; Glutting, Joseph J.; Watkins, Marley W.; Youngstrom, Eric A.; McDermott, Paul A.

    2004-01-01

    In this study, the authors used structural equation modeling to investigate relationships between ability constructs from the "Wechsler Intelligence Scale for Children-Third Edition" (WISC-III; Wechsler, 1991) in explaining reading and mathematics achievement constructs on the "Wechsler Individual Achievement Test" (WIAT;…

  4. Structural Fine-Tuning of MIT-Interacting Motif 2 (MIM2) and Allosteric Regulation of ESCRT-III by Vps4 in Yeast.

    Science.gov (United States)

    Kojima, Rieko; Obita, Takayuki; Onoue, Kousuke; Mizuguchi, Mineyuki

    2016-06-05

    The endosomal sorting complex required for transport (ESCRT) facilitates roles in membrane remodeling, such as multivesicular body biogenesis, enveloped virus budding and cell division. In yeast, Vps4 plays a crucial role in intraluminal vesicle formation by disassembling ESCRT proteins. Vps4 is recruited by ESCRT-III proteins to the endosomal membrane through the interaction between the microtubule interacting and trafficking (MIT) domain of Vps4 and the C-terminal MIT-interacting motif (MIM) of ESCRT-III proteins. Here, we have determined the crystal structure of Vps4-MIT in a complex with Vps20, a member of ESCRT-III, and revealed that Vps20 adopts a unique MIM2 conformation. Based on structural comparisons with other known MIM2s, we have refined the consensus sequence of MIM2. We have shown that another ESCRT-III protein, Ist1, binds to Vps4-MIT via its C-terminal MIM1 with higher affinity than Vps2, but lacks MIM2 by surface plasmon resonance. Surprisingly, the Ist1 MIM1 competed with the MIM2 of Vfa1, a regulator of Vps4, for binding to Vps4-MIT, even though these MIMs bind in non-overlapping sites on the MIT. These findings provide insight into the allosteric recognition of MIMs of ESCRT-III by Vps4 and also the regulation of ESCRT machinery at the last step of membrane remodeling. Copyright © 2016 Elsevier Ltd. All rights reserved.

  5. High-performance III-V MOSFET with nano-stacked high-k gate dielectric and 3D fin-shaped structure.

    Science.gov (United States)

    Chen, Szu-Hung; Liao, Wen-Shiang; Yang, Hsin-Chia; Wang, Shea-Jue; Liaw, Yue-Gie; Wang, Hao; Gu, Haoshuang; Wang, Mu-Chun

    2012-08-01

    A three-dimensional (3D) fin-shaped field-effect transistor structure based on III-V metal-oxide-semiconductor field-effect transistor (MOSFET) fabrication has been demonstrated using a submicron GaAs fin as the high-mobility channel. The fin-shaped channel has a thickness-to-width ratio (TFin/WFin) equal to 1. The nano-stacked high-k Al2O3 dielectric was adopted as a gate insulator in forming a metal-oxide-semiconductor structure to suppress gate leakage. The 3D III-V MOSFET exhibits outstanding gate controllability and shows a high Ion/Ioff ratio > 105 and a low subthreshold swing of 80 mV/decade. Compared to a conventional Schottky gate metal-semiconductor field-effect transistor or planar III-V MOSFETs, the III-V MOSFET in this work exhibits a significant performance improvement and is promising for future development of high-performance n-channel devices based on III-V materials.

  6. Investigation of the Stress Intensity Limits of ASME Section III Div.5 for Structure Design Criteria of SFR Fuel Assembly

    International Nuclear Information System (INIS)

    Choo, Jin-Yup; Kim, Hyung-Kyu; Cheon, Jin-Sik

    2017-01-01

    In this paper, the stress intensity limits, Sm and St of HT-9 were built for the structural criteria of an SFR fuel assembly. Sm is obtained from the ultimate strength. As for St, it is more complicated because of its dependency of time duration in addition to temperature. Following the definition of Smt, the method in the ASME Sec. III Div. 1, Subsec. NH was consulted. We found that the Sm is adopted as Smt under the temperature about 470 .deg. C which is relatively low temperature range and over 470 .deg. C with relatively short time duration as 1000 hours. And the St is adopted as Smt at over 470 .deg. C and long time duration over 34800 hours, and over 520 .deg. C and 104 hours too. And at over 570 .deg. C and 1000 hours, and at over 630 .deg. C and 100 hours, St is also adopted for Smt. To use the present result as design criteria, a stringent examination needs to be carried out, because those are calculated from the formulae of HT-9 without an experimental validation. Therefore, an experimental work on the mechanical properties of HT-9 will be necessary.

  7. Hydrothermal synthesis, structure, heterogeneous catalytic activity and photoluminescent properties of a novel homoleptic Sm(III)-organic framework

    Energy Technology Data Exchange (ETDEWEB)

    Ay, Burak [Department of Chemistry, Arts and Science Faculty,Çukurova University, 01330 Adana (Turkey); Yildiz, Emel, E-mail: eeyildiz@cu.edu.tr [Department of Chemistry, Arts and Science Faculty,Çukurova University, 01330 Adana (Turkey); Felts, Ashley C.; Abboud, Khalil A. [Department of Chemistry, University of Florida, Gainesville, FL 32611 (United States)

    2016-12-15

    A novel metal-organic framework, (H{sub 2}pip){sub n}[Sm{sub 2}(pydc){sub 4}(H{sub 2}O){sub 2}]{sub n} (1) (H{sub 2}pydc=2,6-pyridinedicarboxylic acid, H{sub 2}pip=piperazine) has been synthesized under hydrothermal conditions and characterized by the elemental analysis, inductively coupled plasma (ICP) spectrometer, fourier transform infrared (FT-IR) spectra, thermogravimetric analysis (TGA), single crystal X-ray diffraction analysis and powder X-ray diffraction (PXRD). The structure of 1 was determined to be three-dimensional, linked along Sm-O-Sm chains. The asymmetric unit consisted of one singly anionic fragment consisting of Sm(III) coordinated to two H{sub 2}pydc ligands and one water, and one half of a protonated H{sub 2}pip, which sits on an inversion center. 1 exhibited luminescence emission bands at 534 nm at room temperature when excited at 440 nm. Its thermal behavior and catalytic performance were investigated and the selectivity was measured as 100% for the oxidation of thymol to thymoquinone. - Graphical abstract: A novel 3D lanthanide-organic framework has been synthesized under hydrothermal conditions. The thermal behavior and catalytic performance of 1 were investigated and its selectivity was measured as 100% for the oxidation of thymol to thymoquinone.

  8. Synthesis, Structural Characterization and Antimicrobial Activity of Cu(II and Fe(III Complexes Incorporating Azo-Azomethine Ligand

    Directory of Open Access Journals (Sweden)

    Mohammad Azam

    2018-04-01

    Full Text Available We are reporting a novel azo-azomethine ligand, HL and its complexes with Cu(II and Fe(III ions. The ligand and its complexes are characterized by various physico-chemical techniques using C,H,N analyses, FT-IR, 1H-NMR, ESI-MS and UV-Vis studies. TGA analyses reveal complexes are sufficiently stable and undergo two-step degradation processes. The redox behavior of the complexes was evaluated by cyclic voltammetry. Furthermore, the ligand and its complexes were tested for antimicrobial activity against bacterial and fungal strains by determining inhibition zone, minimal inhibitory concentration (MIC and minimal bactericidal concentration (MBC. The complexes showed moderate antimicrobial activity when tested against Gram +ve and Gram −ve bacterial strains. To obtain insights into the structure of ligand, DFT studies are recorded. The results obtained are quite close to the experimental results. In addition, the energy gap, chemical hardness, softness, electronegativity, electrophilic index and chemical potential were calculated using HOMO, LUMO energy value of ligand.

  9. Structural basis of cytotoxicity mediated by the type III secretion toxin ExoU from Pseudomonas aeruginosa.

    Directory of Open Access Journals (Sweden)

    Claire Gendrin

    Full Text Available The type III secretion system (T3SS is a complex macromolecular machinery employed by a number of Gram-negative pathogens to inject effectors directly into the cytoplasm of eukaryotic cells. ExoU from the opportunistic pathogen Pseudomonas aeruginosa is one of the most aggressive toxins injected by a T3SS, leading to rapid cell necrosis. Here we report the crystal structure of ExoU in complex with its chaperone, SpcU. ExoU folds into membrane-binding, bridging, and phospholipase domains. SpcU maintains the N-terminus of ExoU in an unfolded state, required for secretion. The phospholipase domain carries an embedded catalytic site whose position within ExoU does not permit direct interaction with the bilayer, which suggests that ExoU must undergo a conformational rearrangement in order to access lipids within the target membrane. The bridging domain connects catalytic domain and membrane-binding domains, the latter of which displays specificity to PI(4,5P₂. Both transfection experiments and infection of eukaryotic cells with ExoU-secreting bacteria show that ExoU ubiquitination results in its co-localization with endosomal markers. This could reflect an attempt of the infected cell to target ExoU for degradation in order to protect itself from its aggressive cytotoxic action.

  10. Small-x Asymptotics of the Quark Helicity Distribution.

    Science.gov (United States)

    Kovchegov, Yuri V; Pitonyak, Daniel; Sievert, Matthew D

    2017-02-03

    We construct a numerical solution of the small-x evolution equations derived in our recent work [J. High Energy Phys. 01 (2016) 072.JHEPFG1029-847910.1007/JHEP01(2016)072] for the (anti)quark transverse momentum dependent helicity TMDs and parton distribution functions (PDFs) as well as the g_{1} structure function. We focus on the case of large N_{c}, where one finds a closed set of equations. Employing the extracted intercept, we are able to predict directly from theory the behavior of the quark helicity PDFs at small x, which should have important phenomenological consequences. We also give an estimate of how much of the proton's spin carried by the quarks may be at small x and what impact this has on the spin puzzle.

  11. Meso-Helical Ag(I) Coordination Polymer Based on a Pyridylimidazole Ligand

    International Nuclear Information System (INIS)

    Kang, Youngjin; Kim, Jinho; Lee, Eunji; Park, Ki-Min; Moon, Suk-Hee

    2016-01-01

    In the fields of material science and metallosupramolecular chemistry, coordination polymers with various helical types have been extensively explored because of their charming structures, and their potential applications in material chemistry. Among them, meso-helical coordination polymers consisting of achiral 1D strands, which are generally constructed by a crystallographic inversion symmetry, are relatively rare. The coordination polymer 1 exhibits a rare one-dimensional meso-helical chain topology constructed by its internal inversion symmetry. The skeleton of this meso-helical chain is preserved up to 300°C. The complexation of silver(I) ion to the free pyim ligand give rise to the enhanced photoluminescence intensity and slightly blue-shifted emission maximum, originated from intraligand (IL) π[BOND]π* transition and rigidochromic effect. Further exploration of complexation of this ligand with other transition metal ions is currently in progress

  12. Plasmoid behavior in helical plasmas

    International Nuclear Information System (INIS)

    Ishizaki, R.; Nakajima, N.

    2009-01-01

    Full text: It is well known that an ablation cloud; a high density and low temperature plasmoid, drifts to the lower field side in tokamak plasmas, which leads to a good performance on fueling in tokamak. Such a good performance, however, has not been obtained yet in the planar axis heliotron; Large Helical Device (LHD) experiments, even if a pellet has been injected from the high field side. The purpose of the study is to clarify the difference on the plasmoid motion between tokamak and LHD plasmas by using the MHD simulation including ablation processes. It is found in tokamaks that the drift motion is induced by a tire tube force and 1/R force in the major radius direction, and that the pressure and density of the plasmoid have oscillation due to fast compressional Alfven wave. On the other hand, the upper and lower portions surrounding the plasmoid center drift to the higher field side, because 1/R force by magnetic field becomes negative in the major radius direction since the magnetic field surrounding the plasmoid is accumulated by the extremely large ablation pressure and the magnetic pressure perturbation becomes positive. It is also found that the plasmoid does not drift when the perturbation of the plasmoid is small. In addition, the motion of the plasmoid is investigated in LHD plasmas in four cases that the plasmoids are initially located at the inner and outer sides of the torus on the vertically and horizontally elongated poloidal cross sections. The plasmoids drift to the lower field sides in all cases. However, in the case that it is located at the inner side of the torus on the horizontally elongated poloidal cross section, it is found that the plasmoid drifts in the negative direction of the major radius and subsequently drifts in the positive direction of it. In other words, the plasmoid finally drifts in the positive direction of the major radius the same as the plasmoid located at the outer side of the torus. This fact might be one of the

  13. Structural Features Reminiscent of ATP-Driven Protein Translocases Are Essential for the Function of a Type III Secretion-Associated ATPase.

    Science.gov (United States)

    Kato, Junya; Lefebre, Matthew; Galán, Jorge E

    2015-09-01

    Many bacterial pathogens and symbionts utilize type III secretion systems to interact with their hosts. These machines have evolved to deliver bacterial effector proteins into eukaryotic target cells to modulate a variety of cellular functions. One of the most conserved components of these systems is an ATPase, which plays an essential role in the recognition and unfolding of proteins destined for secretion by the type III pathway. Here we show that structural features reminiscent of other ATP-driven protein translocases are essential for the function of InvC, the ATPase associated with a Salmonella enterica serovar Typhimurium type III secretion system. Mutational and functional analyses showed that a two-helix-finger motif and a conserved loop located at the entrance of and within the predicted pore formed by the hexameric ATPase are essential for InvC function. These findings provide mechanistic insight into the function of this highly conserved component of type III secretion machines. Type III secretion machines are essential for the virulence or symbiotic relationships of many bacteria. These machines have evolved to deliver bacterial effector proteins into host cells to modulate cellular functions, thus facilitating bacterial colonization and replication. An essential component of these machines is a highly conserved ATPase, which is necessary for the recognition and secretion of proteins destined to be delivered by the type III secretion pathway. Using modeling and structure and function analyses, we have identified structural features of one of these ATPases from Salmonella enterica serovar Typhimurium that help to explain important aspects of its function. Copyright © 2015, American Society for Microbiology. All Rights Reserved.

  14. Neutronics investigation of advanced self-cooled liquid blanket systems in helical reactor

    International Nuclear Information System (INIS)

    Tanaka, T.; Sagara, A.; Muroga, T.; Youssef, M.Z.

    2006-10-01

    Neutronics performances of advanced self-cooled liquid blanket systems have been investigated in design activity of the helical-type reactor FFHR2. In the present study, a new three-dimensional (3-D) neutronics calculation system has been developed for the helical-type reactor to enhance quick feedback between neutronics evaluation and design modification. Using this new calculation system, advanced Flibe-cooled and Li-cooled liquid blanket systems proposed for FFHR2 have been evaluated to make clear design issues to enhance neutronics performance. Based on calculated results, modification of the blanket dimensions and configuration have been attempted to achieve the adequate tritium breeding ability and neutron shielding performance in the helical reactor. The total tritium breeding ratios (TBRs) obtained after modifying the blanket dimensions indicated that all the advanced blanket systems proposed for FFHR2 would achieve adequate tritium self-sufficiency by dimension adjustment and optimization of structures in the breeder layers. Issues in neutron shielding performance have been investigated quantitatively using 3-D geometry of the helical blanket system, support structures, poloidal coils etc. Shielding performance of the helical coils against direct neutrons from core plasma would achieve design target by further optimization of shielding materials. However, suppression of the neutron streaming and reflection through the divertor pumping areas in the original design is important issue to protect the poloidal coils and helical coils, respectively. Investigation of the neutron wall loading indicated that the peaking factor of the neutron wall load distribution would be moderated by the toroidal and helical effect of the plasma distribution in the helical reactor. (author)

  15. Spin versus helicity in processes involving transversity

    CERN Document Server

    Mekhfi, Mustapha

    2011-01-01

    We construct the spin formalism in order to deal in a direct and natural way with processes involving transversity which are now of increasing popularity. The helicity formalism which is more appropriate for collision processes of definite helicity has been so far used also to manage processes with transversity, but at the price of computing numerous helicity amplitudes generally involving unnecessary kinematical variables.In a second step we work out the correspondence between both formalisms and retrieve in another way all results of the helicity formalism but in simpler forms.We then compute certain processes for comparison.A special process:the quark dipole magnetic moment is shown to be exclusively treated within the spin formalism as it is directly related to the transverse spin of the quark inside the baryon.

  16. Using helical compressors for coke gas condensation

    Energy Technology Data Exchange (ETDEWEB)

    Privalov, V E; Rezunenko, Yu I; Lelyanov, N V; Zarnitzkii, G Eh; Gordienko, A A; Derebenko, I F; Venzhega, A G; Leonov, N P; Gorokhov, N N

    1982-08-01

    Coke oven gas compression is discussed. Presently used multilevel piston compressors are criticized. The paper recommends using helical machines which combine advantages of using volume condensing compressors and compact high-efficiency centrifugal machines. Two kinds of helical compressors are evaluated: dry and oil-filled; their productivities and coke oven gas chemical composition are analyzed. Experiments using helical compressors were undertaken at the Yasinovskii plant. Flowsheet of the installation is shown. Performance results are given in a table. For all operating conditions content of insolubles in oil compounds is found to be lower than the acceptable value (0.08%). Compressor productivity measurements with variable manifold pressure are evaluated. Figures obtained show that efficient condensation of raw coke oven gas is possible. Increasing oil-filled compressor productivity is recommended by decreasing amount of oil injected and simultaneously increasing rotation speed. The dry helical compressor with water seal is found to be most promising for raw coke oven gas condensation. (10 refs.)

  17. Imaging Features of Helical Computed Tomography Suggesting Advanced Urothelial Carcinoma Arising from the Pelvocalyceal System

    International Nuclear Information System (INIS)

    Kwak, Kyung Won; Park, Byung Kwan; Kim, Chan Kyo; Lee, Hyun Moo; Choi, Han Y ong

    2008-01-01

    Background: Urothelial carcinoma is the most common malignant tumor arising from the pelvocalyceal system. Helical computed tomography (CT) is probably the best preoperative-stage modality for the determination of treatment plan and prognosis. Purpose: To obtain helical CT imaging features suggesting advanced pelvocalyceal urothelial carcinoma. Material and Methods: Preoperative CT images in 44 patients with pelvocalyceal urothelial carcinoma were retrospectively reviewed and correlated with the pathological examination to determine imaging features suggesting stage III or IV of the disease. Results: Pathological stages revealed stage I in 16, stage II in three, stage III in 17, and stage IV in eight patients. Seven patients had metastatic lymph nodes. CT imaging showed that renal parenchymal invasion, sinus fat invasion, and lymph node metastasis were highly suggestive of advanced urothelial cell carcinoma (P<0.05). Helical CT sensitivity, specificity, and accuracy for advanced pelvocalyceal urothelial carcinoma were 76% (19/25), 84% (16/19), and 80% (35/44), respectively. Conclusion: Preoperative helical CT may suggest imaging features of advanced urothelial carcinoma, influencing treatment plan and patient prognosis, even though its accuracy is not so high

  18. Dynamics of helicity transport and Taylor relaxation

    International Nuclear Information System (INIS)

    Diamond, P.H.; Malkov, M.

    2003-01-01

    A simple model of the dynamics of Taylor relaxation is derived using symmetry principles alone. No statistical closure approximations are invoked or detailed plasma model properties assumed. Notably, the model predicts several classes of nondiffusive helicity transport phenomena, including traveling nonlinear waves and superdiffusive turbulent pulses. A universal expression for the scaling of the effective magnetic Reynolds number of a system undergoing Taylor relaxation is derived. Some basic properties of intermittency in helicity transport are examined

  19. Multiple helical modes of vortex breakdown

    DEFF Research Database (Denmark)

    Sørensen, Jens Nørkær; Naumov, I. V.; Okulov, Valery

    2011-01-01

    Experimental observations of vortex breakdown in a rotating lid-driven cavity are presented. The results show that vortex breakdown for cavities with high aspect ratios is associated with the appearance of stable helical vortex multiplets. By using results from stability theory generalizing Kelvi......’s problem on vortex polygon stability, and systematically exploring the cavity flow, we succeeded in identifying two new stable vortex breakdown states consisting of triple and quadruple helical multiplets....

  20. Synthesis and crystal structure of three new quaternary compounds in the system (Cu-III-Se{sub 2}){sub 1-x}ZnSe{sub x} (III = Al, Ga, In), formed by Zn incorporation in Cu-III-Se{sub 2} chalcopyrite s

    Energy Technology Data Exchange (ETDEWEB)

    Delgado, G. E. [Universidad de Los Andes, Facultad de Ciencias, Departamento de Quimica, Laboratorio de Cristalografia, 5101 Merida (Venezuela, Bolivarian Republic of); Grima G, P.; Quintero, M., E-mail: gerzon@ula.ve [Universidad de Los Andes, Facultad de Ciencias, Departamento de Fisica, Centro de Estudios de Semiconductores, 5101 Merida (Venezuela, Bolivarian Republic of)

    2016-11-01

    The crystal structure of the chalcogenide alloys CuZnAlSe{sub 3}, CuZnCaSe{sub 3} and CuZnInSe{sub 3}, new members of the system I-II-III-VI{sub 3}, were characterized using X-ray powder diffraction data. All materials crystallize in the tetragonal space group P{sub -4} 2{sub c} (N 112) with a CuFeInSe{sub 3}- type structure. (Author)

  1. A comprehensive study of g-factors, elastic, structural and electronic properties of III-V semiconductors using hybrid-density functional theory

    Science.gov (United States)

    Bastos, Carlos M. O.; Sabino, Fernando P.; Sipahi, Guilherme M.; Da Silva, Juarez L. F.

    2018-02-01

    Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on an equal footing, is due to the unphysical self-interaction problem that mainly affects the band gap and spin-orbit splitting (SOC) in semiconductors and, in particular, III-V systems with similar magnitude of the band gap and SOC. In this work, we report a consistent study of the structural and electronic properties of the III-V semiconductors by using the screening hybrid-density functional theory framework, by fitting the α parameters for 12 different III-V compounds, namely, AlN, AlP, AlAs, AlSb, GaN, GaP, GaAs, GaSb, InN, InP, InAs, and InSb, to minimize the deviation between the theoretical and experimental values of the band gap and SOC. Structural relaxation effects were also included. Except for AlP, whose α = 0.127, we obtained α values that ranged from 0.209 to 0.343, which deviate by less than 0.1 from the universal value of 0.25. Our results for the lattice parameter and elastic constants indicate that the fitting of α does not affect those structural parameters when compared with the HSE06 functional, where α = 0.25. Our analysis of the band structure based on the k ṡ p method shows that the effective masses are in agreement with the experimental values, which can be attributed to the simultaneous fitting of the band gap and SOC. Also, we estimate the values of g-factors, extracted directly from the band structure, which are close to experimental results, which indicate that the obtained band structure produced a realistic set of k ṡ p parameters.

  2. Crystal structure of di-μ-chlorido-bis[dichloridobis(methanol-κOiridium(III] dihydrate: a surprisingly simple chloridoiridium(III dinuclear complex with methanol ligands

    Directory of Open Access Journals (Sweden)

    Joseph S. Merola

    2015-05-01

    Full Text Available The reaction between IrCl3·xH2O in methanol led to the formation of small amounts of the title compound, [Ir2Cl6(CH3OH4]·2H2O, which consists of two IrCl4O2 octahedra sharing an edge via chloride bridges. The molecule lies across an inversion center. Each octahedron can be envisioned as being comprised of four chloride ligands in the equatorial plane with methanol ligands in the axial positions. A lattice water molecule is strongly hydrogen-bonded to the coordinating methanol ligands and weak interactions with coordinating chloride ligands lead to the formation of a three-dimensional network. This is a surprising structure given that, while many reactions of iridium chloride hydrate are carried out in alcoholic solvents, especially methanol and ethanol, this is the first structure of a chloridoiridium compound with only methanol ligands.

  3. On the helicity of open magnetic fields

    International Nuclear Information System (INIS)

    Prior, C.; Yeates, A. R.

    2014-01-01

    We reconsider the topological interpretation of magnetic helicity for magnetic fields in open domains, and relate this to the relative helicity. Specifically, our domains stretch between two parallel planes, and each of these ends may be magnetically open. It is demonstrated that, while the magnetic helicity is gauge-dependent, its value in any gauge may be physically interpreted as the average winding number among all pairs of field lines with respect to some orthonormal frame field. In fact, the choice of gauge is equivalent to the choice of reference field in the relative helicity, meaning that the magnetic helicity is no less physically meaningful. We prove that a particular gauge always measures the winding with respect to a fixed frame, and propose that this is normally the best choice. For periodic fields, this choice is equivalent to measuring relative helicity with respect to a potential reference field. However, for aperiodic fields, we show that the potential field can be twisted. We prove by construction that there always exists a possible untwisted reference field.

  4. Multiphasic helical CT of hepatocellular carcinoma. Evaluation after chemo embolization

    International Nuclear Information System (INIS)

    Catalano, O.; Esposito, M.; Sandomenico, F.; Siani, A.; Nunziata, A.

    2000-01-01

    The main purpose of this work is to report the personal experience with addition of contrast-enhanced multiphase helical CT to unenhanced CT (Lipiodol CT) in the evaluation of patients with hepatocellular carcinoma treated with chemoembolization and to analyze the present role of oily agent CT. It has been retrospectively reviewed the examinations of 42 consecutive patients submitted to globla chemoembolization over a 2-year period. CT was performed 18-30 days after the treatment. The Lipiodol CT study was carried out with volume acquisitions. It has been considered as nodules all well-defined areas with dense oily agent uptake; uptake itself was classified as: 0=absent, I=lower tha 10% of the tumor volume; II=lower than 50%, III=50%, IV=homogeneous. Contrast-enhanced helical CT was performed with the 2-phase technique in 28 patients and with the 3-phase technique in 14; it has been considered as nodules all well-defined and relatively homogeneous areas with hyperattenuation in the arterial phase and hypo-isoattenuation in the portal and/or delayed phase, or with hypo-isoattenuation in the arterial phase and in the portal and/or delayed phase. Lipiodol CT permitted to recognize 65 nodules (1-5/patient, mean 1.5), namely 15 grade I, 21 grade II, 20 grade III and 9 grade IV. Multiphase CT identified 6 additional nodules in 5 patients, 5 hypervascular and 1 hypovascular, and better assessed the correct morphology and volume of grade I nodules. Only 4 of 6 nodules missed on Lipiodol CT showed oily agent uptake after a new chemoembolization session. Moreover after retreatment, carried out in 6 of 9 patients with grade I uptake (11 nodules in all), it has been found persistence of the grade I pattern in 5 nodules, grade II in 5, and grade III in 1. Lipiodol CT may miss liver nodules and underestimate the volume of nodules with poor uptake. Though Lipiodol CT should still be considered slightly more sensitive than multiphase CT, in the general opinion this technique has

  5. Diffusion in a tokamak with helical magnetic cells

    International Nuclear Information System (INIS)

    Wakatani, Masahiro

    1975-05-01

    In a tokamak with helical magnetic cells produced by a resonant helical magnetic field, diffusion in the collisional regime is studied. The diffusion coefficient is greatly enhanced near the resonant surface even for a weak helical magnetic field. A theoretical model for disruptive instabilities based on the enhanced transport due to helical magnetic cells is discussed. This may explain experiments of the tokamak with resonant helical fields qualitatively. (author)

  6. A further insight into the biosorption mechanism of Au(III by infrared spectrometry

    Directory of Open Access Journals (Sweden)

    Lin Zhongyu

    2011-10-01

    Full Text Available Abstract Background The interactions of microbes with metal ions form an important basis for our study of biotechnological applications. Despite the recent progress in studying some properties of Au(III adsorption and reduction by Bacillus megatherium D01 biomass, there is still a need for additional data on the molecular mechanisms of biosorbents responsible for their interactions with Au(III to have a further insight and to make a better exposition. Results The biosorption mechanism of Au(III onto the resting cell of Bacillus megatherium D01 biomass on a molecular level has been further studied here. The infrared (IR spectroscopy on D01 biomass and that binding Au(III demonstrates that the molecular recognition of and binding to Au(III appear to occur mostly with oxygenous- and nitrogenous-active groups of polysaccharides and proteins in cell wall biopolymers, such as hydroxyl of saccharides, carboxylate anion of amino-acid residues (side-chains of polypeptide backbone, peptide bond (amide I and amide II bands, etc.; and that the active groups must serve as nucleation sites for Au(0 nuclei growth. A further investigation on the interactions of each of the soluble hydrolysates of D01, Bacillus licheniformis R08, Lactobacillus sp. strain A09 and waste Saccharomyces cerevisiae biomasses with Au(III by IR spectrometry clearly reveals an essential biomacromolecule-characteristic that seems the binding of Au(III to the oxygen of the peptide bond has caused a significant, molecular conformation-rearrangement in polypeptide backbones from β-pleated sheet to α-helices and/or β-turns of protein secondary structure; and that this changing appears to be accompanied by the occurrence, in the peptide bond, of much unbound -C=O and H-N- groups, being freed from the inter-molecular hydrogen-bonding of the β-pleated sheet and carried on the helical forms, as well as by the alternation in side chain steric positions of protein primary structure. This might

  7. Integrating Psychopathology and Personality Disorders Conceptualized by the MMPI-2-RF and the MCMI-III: A Structural Validity Study

    NARCIS (Netherlands)

    Heijden, P.T. van der; Egger, J.I.M.; Rossi, G.M.P.; Derksen, J.J.L.

    2012-01-01

    The Minnesota Multiphasic Personality Inventory-2-Restructured Form (Ben-Porath & Tellegen, 2008) Restructured Clinical scales and Higher Order scales were linked to the Millon Clinical Multiaxial Inventory-III ( Millon, Millon, Davis, & Grossman, 2009) personality disorder scales and clinical

  8. Comparison of Wechsler Memory Scale-Fourth Edition (WMS-IV) and Third Edition (WMS-III) dimensional structures: improved ability to evaluate auditory and visual constructs.

    Science.gov (United States)

    Hoelzle, James B; Nelson, Nathaniel W; Smith, Clifford A

    2011-03-01

    Dimensional structures underlying the Wechsler Memory Scale-Fourth Edition (WMS-IV) and Wechsler Memory Scale-Third Edition (WMS-III) were compared to determine whether the revised measure has a more coherent and clinically relevant factor structure. Principal component analyses were conducted in normative samples reported in the respective technical manuals. Empirically supported procedures guided retention of dimensions. An invariant two-dimensional WMS-IV structure reflecting constructs of auditory learning/memory and visual attention/memory (C1 = .97; C2 = .96) is more theoretically coherent than the replicable, heterogeneous WMS-III dimension (C1 = .97). This research suggests that the WMS-IV may have greater utility in identifying lateralized memory dysfunction.

  9. Syntheses, structures, and magnetic properties of three new MnII-[MoIII(CN)7]4- molecular magnets.

    Science.gov (United States)

    Wei, Xiao-Qin; Pi, Qian; Shen, Fu-Xing; Shao, Dong; Wei, Hai-Yan; Wang, Xin-Yi

    2018-05-22

    By reaction of K4[MoIII(CN)7]·2H2O, Mn(ClO4)2·6H2O and bidentate chelating ligands, three new cyano-bridged compounds, namely Mn2(3-pypz)(H2O)(CH3CN)[Mo(CN)7] (1), Mn2(1-pypz)(H2O)(CH3CN)[Mo(CN)7] (2) and Mn2(pyim)(H2O)(CH3CN)[Mo(CN)7] (3) (3-pypz = 2-(1H-pyrazol-3-yl)pyridine, 1-pypz = 2-(1H-pyrazol-1-yl)pyridine, pyim = 2-(1H-imidazol-2-yl)pyridine), have been synthesized and characterized structurally and magnetically. Single crystal X-ray analyses revealed that although the chelating ligands are different, compounds 1 to 3 are isomorphous and crystallize in the same monoclinic space group C2/m. Connected by the bridging cyano groups, one crystallographically unique [Mo(CN)7]4- unit and three crystallographically unique MnII ions of different coordination environments form similar three-dimensional frameworks, which have a four-nodal 3,4,4,7-connecting topological net with a vertex symbol of {43}{44·62}2{410·611}. Magnetic measurements revealed that compounds 1-3 display long-range magnetic ordering with critical temperatures of 64, 66 and 62 K, respectively. These compounds are rare examples of a small number of chelating co-ligand coordinated [Mo(CN)7]4--based magnetic materials. Specifically, the bidentate chelating ligands were successfully introduced into the heptacyanomolybdate system for the first time.

  10. Helical CT scan for emergent patients with cerebrovascular diseases

    International Nuclear Information System (INIS)

    Matsumoto, Masato; Sato, Naoki; Nakano, Masayuki; Watanabe, Youichi; Kodama, Namio

    1995-01-01

    We studied 44 emergent patients with cerebrovascular diseases (18 cases of subarachnoid hemorrhage, 15 of occlusive lesions, 7 of intracerebral hematoma and 4 of suspected subarachnoid hemorrhage) using helical CT scan. The helical CT scan was performed with contrast medium at a rate of 3 ml/sec with a delay of 20 sec, and was carried out before conventional angiography. The reconstruction time of 3D-CTA was within 10 min. We were able to obtain findings for the lesion on 3D-CTA before those on conventional angiography. The 3D-CTA yielded excellent images of the vascular structures and anatomical relationships of the aneurysm, its neck and parent artery, and surrounding arteries. However, it proved difficult to visualize vessels of less than 1 mm in diameter, especially the perforating arteries. In occlusive diseases, the degree of stenosis depended on the changes in CT number threshold: at present, evaluations of the lesions should be made by conventional angiography. 3D-CTA using helical CT scan can thus be applied for emergent patients with cerebrovascular diseases. Surgical simulation images of 3D-CTA were especially useful at the time of operation. (author)

  11. Helical CT scan for emergent patients with cerebrovascular diseases

    Energy Technology Data Exchange (ETDEWEB)

    Matsumoto, Masato; Sato, Naoki; Nakano, Masayuki; Watanabe, Youichi; Kodama, Namio [Fukushima Medical Coll. (Japan)

    1995-08-01

    We studied 44 emergent patients with cerebrovascular diseases (18 cases of subarachnoid hemorrhage, 15 of occlusive lesions, 7 of intracerebral hematoma and 4 of suspected subarachnoid hemorrhage) using helical CT scan. The helical CT scan was performed with contrast medium at a rate of 3 ml/sec with a delay of 20 sec, and was carried out before conventional angiography. The reconstruction time of 3D-CTA was within 10 min. We were able to obtain findings for the lesion on 3D-CTA before those on conventional angiography. The 3D-CTA yielded excellent images of the vascular structures and anatomical relationships of the aneurysm, its neck and parent artery, and surrounding arteries. However, it proved difficult to visualize vessels of less than 1 mm in diameter, especially the perforating arteries. In occlusive diseases, the degree of stenosis depended on the changes in CT number threshold: at present, evaluations of the lesions should be made by conventional angiography. 3D-CTA using helical CT scan can thus be applied for emergent patients with cerebrovascular diseases. Surgical simulation images of 3D-CTA were especially useful at the time of operation. (author).

  12. Chiral charge erasure via thermal fluctuations of magnetic helicity

    International Nuclear Information System (INIS)

    Long, Andrew J.; Sabancilar, Eray

    2016-01-01

    We consider a relativistic plasma of fermions coupled to an Abelian gauge field and carrying a chiral charge asymmetry, which might arise in the early Universe through baryogenesis. It is known that on large length scales, λ≳1/(αμ_5), the chiral anomaly opens an instability toward the erasure of chiral charge and growth of magnetic helicity. Here the chemical potential μ_5 parametrizes the chiral asymmetry and α is the fine-structure constant. We study the process of chiral charge erasure through the thermal fluctuations of magnetic helicity and contrast with the well-studied phenomenon of Chern-Simons number diffusion. Through the fluctuation-dissipation theorem we estimate the amplitude and time scale of helicity fluctuations on the length scale λ, finding δ H∼λT and τ∼αλ"3T"2 for a relativistic plasma at temperature T. We argue that the presence of a chiral asymmetry allows the helicity to grow diffusively for a time t∼T"3/(α"5μ_5"4) until it reaches an equilibrium value H∼μ_5T"2/α, and the chiral asymmetry is partially erased. If the chiral asymmetry is small, μ_5< T/α, this avenue for chiral charge erasure is found to be slower than the chiral magnetic effect for which t∼T/(α"3μ_5"2). This mechanism for chiral charge erasure can be important for the hypercharge sector of the Standard Model as well as extensions including U(1) gauge interactions, such as asymmetric dark matter models.

  13. Microbunch preserving in-line system for an APPLE II helical radiator at the LCLS baseline

    Energy Technology Data Exchange (ETDEWEB)

    Geloni, Gianluca [European XFEL Project Team, Hamburg (Germany); Kocharyan, Vitali; Saldin, Evgeni [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)

    2011-05-15

    In a previous work we proposed a scheme for polarization control at the LCLS baseline, which exploited the microbunching from the planar undulator. After the baseline undulator, the electron beam is transported through a drift by a FODO focusing system, and through a short helical radiator. The microbunching structure can be preserved, and intense coherent radiation is emitted in the helical undulator at fundamental harmonic. The driving idea of this proposal is that the background linearly-polarized radiation from the baseline undulator is suppressed by spatial filtering. Filtering is achieved by letting radiation and electron beam through Be slits upstream of the helical radiator, where the radiation spot size is about ten times larger than the electron beam transverse size. Several changes considered in the present paper were made to improve the previous design. Slits are now placed immediately behind the helical radiator. The advantage is that the electron beam can be spoiled by the slits, and narrower slits width can be used for spatial filtering. Due to this fundamental reason, the present setup is shorter than the previous one. The helical radiator is now placed immediately behind the SHAB undulator. It is thus sufficient to use the existing FODO focusing system of the SHAB undulator for transporting themodulated electron beam. This paper presents complete GENESIS code calculations for the new design, starting from the baseline undulator entrance up to the helical radiator exit including the modulated electron beam transport by the SHAB FODO focusing system. (orig.)

  14. Microbunch preserving in-line system for an APPLE II helical radiator at the LCLS baseline

    International Nuclear Information System (INIS)

    Geloni, Gianluca; Kocharyan, Vitali; Saldin, Evgeni

    2011-05-01

    In a previous work we proposed a scheme for polarization control at the LCLS baseline, which exploited the microbunching from the planar undulator. After the baseline undulator, the electron beam is transported through a drift by a FODO focusing system, and through a short helical radiator. The microbunching structure can be preserved, and intense coherent radiation is emitted in the helical undulator at fundamental harmonic. The driving idea of this proposal is that the background linearly-polarized radiation from the baseline undulator is suppressed by spatial filtering. Filtering is achieved by letting radiation and electron beam through Be slits upstream of the helical radiator, where the radiation spot size is about ten times larger than the electron beam transverse size. Several changes considered in the present paper were made to improve the previous design. Slits are now placed immediately behind the helical radiator. The advantage is that the electron beam can be spoiled by the slits, and narrower slits width can be used for spatial filtering. Due to this fundamental reason, the present setup is shorter than the previous one. The helical radiator is now placed immediately behind the SHAB undulator. It is thus sufficient to use the existing FODO focusing system of the SHAB undulator for transporting themodulated electron beam. This paper presents complete GENESIS code calculations for the new design, starting from the baseline undulator entrance up to the helical radiator exit including the modulated electron beam transport by the SHAB FODO focusing system. (orig.)

  15. Self-assembly of hard helices: a rich and unconventional polymorphism.

    Science.gov (United States)

    Kolli, Hima Bindu; Frezza, Elisa; Cinacchi, Giorgio; Ferrarini, Alberta; Giacometti, Achille; Hudson, Toby S; De Michele, Cristiano; Sciortino, Francesco

    2014-11-07

    Hard helices can be regarded as a paradigmatic elementary model for a number of natural and synthetic soft matter systems, all featuring the helix as their basic structural unit, from natural polynucleotides and polypeptides to synthetic helical polymers, and from bacterial flagella to colloidal helices. Here we present an extensive investigation of the phase diagram of hard helices using a variety of methods. Isobaric Monte Carlo numerical simulations are used to trace the phase diagram; on going from the low-density isotropic to the high-density compact phases a rich polymorphism is observed, exhibiting a special chiral screw-like nematic phase and a number of chiral and/or polar smectic phases. We present full characterization of the latter, showing that they have unconventional features, ascribable to the helical shape of the constituent particles. Equal area construction is used to locate the isotropic-to-nematic phase transition, and the results are compared with those stemming from an Onsager-like theory. Density functional theory is also used to study the nematic-to-screw-nematic phase transition; within the simplifying assumption of perfectly parallel helices, we compare different levels of approximation, that is second- and third-virial expansions and a Parsons-Lee correction.

  16. SU-E-T-197: Helical Cranial-Spinal Treatments with a Linear Accelerator

    Energy Technology Data Exchange (ETDEWEB)

    Anderson, J; Bernard, D; Liao, Y; Templeton, A; Turian, J; Chu, J [Rush University Medical Center, Chicago, IL (United States)

    2014-06-01

    Purpose: Craniospinal irradiation (CSI) of systemic disease requires a high level of beam intensity modulation to reduce dose to bone marrow and other critical structures. Current helical delivery machines can take 30 minutes or more of beam-on time to complete these treatments. This pilot study aims to test the feasibility of performing helical treatments with a conventional linear accelerator using longitudinal couch travel during multiple gantry revolutions. Methods: The VMAT optimization package of the Eclipse 10.0 treatment planning system was used to optimize pseudo-helical CSI plans of 5 clinical patient scans. Each gantry revolution was divided into three 120° arcs with each isocenter shifted longitudinally. Treatments requiring more than the maximum 10 arcs used multiple plans with each plan after the first being optimized including the dose of the others (Figure 1). The beam pitch was varied between 0.2 and 0.9 (couch speed 5- 20cm/revolution and field width of 22cm) and dose-volume histograms of critical organs were compared to tomotherapy plans. Results: Viable pseudo-helical plans were achieved using Eclipse. Decreasing the pitch from 0.9 to 0.2 lowered the maximum lens dose by 40%, the mean bone marrow dose by 2.1% and the maximum esophagus dose by 17.5%. (Figure 2). Linac-based helical plans showed dose results comparable to tomotherapy delivery for both target coverage and critical organ sparing, with the D50 of bone marrow and esophagus respectively 12% and 31% lower in the helical linear accelerator plan (Figure 3). Total mean beam-on time for the linear accelerator plan was 8.3 minutes, 54% faster than the tomotherapy average for the same plans. Conclusions: This pilot study has demonstrated the feasibility of planning pseudo-helical treatments for CSI targets using a conventional linac and dynamic couch movement, and supports the ongoing development of true helical optimization and delivery.

  17. Synthesis, Molecular Structure and Cytotoxicity of Molecular Materials Based on Water Soluble Half-Sandwich Rh(III) and Ir(III) Tetranuclear Metalla-Cycles

    Science.gov (United States)

    Gupta, Gajendra; Murray, Benjamin S.; Dyson, Paul J.; Therrien, Bruno

    2013-01-01

    The neutral dinuclear complexes [(η5-C5Me5)2Rh2(μ-dhnq)Cl2] (1) and [(η5-C5Me5)2Ir2(μ-dhnq)Cl2] (2) (dhnqH2 = 5,8-dihydroxy-1,4-naphthoquinone) were obtained from the reaction of [(η5-C5Me5)M(μ-Cl)Cl]2 (M = Rh, Ir) with dhnqH2 in the presence of CH3COONa. Treatment of 1 or 2 in methanol with linear ditopic ligands L (L = pyrazine, 4,4′-bipyridine or 1,2-bis(4-pyridyl)ethylene), in the presence of AgCF3SO3, affords the corresponding tetranuclear metalla-rectangles [(η5-C5Me5)4M4(μ-dhnq)2(μ-L)2]4+ (L = pyrazine, M = Rh, 3; M = Ir, 4; L = 4,4′-bipyridine, M = Rh, 5; M = Ir, 6; L = 1,2-bis(4-pyridyl)ethylene, M = Rh, 7; M = Ir, 8). All complexes were isolated as their triflate salts and were fully characterized by infrared, 1H and 13C NMR spectroscopy, and some representative complexes by single-crystal X-ray structure analysis. The X-ray structures of 3, 5 and 6 confirm the formation of the tetranuclear metalla-cycles, and suggest that complexes 5 and 6 possess a cavity of sufficient size to encapsulate small guest molecules. In addition, the antiproliferative activity of the metalla-cycles 3–8 was evaluated against the human ovarian A2780 (cisplatin sensitive) and A2780cisR (cisplatin resistant) cancer cell lines and on non-tumorigenic human embryonic kidney HEK293 cells. All cationic tetranuclear metalla-rectangles were found to be highly cytotoxic, with IC50 values in the low micromolar range. PMID:28788394

  18. Synthesis, Molecular Structure and Cytotoxicity of Molecular Materials Based on Water Soluble Half-Sandwich Rh(III and Ir(III Tetranuclear Metalla-Cycles

    Directory of Open Access Journals (Sweden)

    Gajendra Gupta

    2013-11-01

    Full Text Available The neutral dinuclear complexes [(η5-C5Me52Rh2(μ-dhnqCl2] (1 and [(η5-C5Me52Ir2(μ-dhnqCl2] (2 (dhnqH2 = 5,8-dihydroxy-1,4-naphthoquinone were obtained from the reaction of [(η5-C5Me5M(μ-ClCl]2 (M = Rh, Ir with dhnqH2 in the presence of CH3COONa. Treatment of 1 or 2 in methanol with linear ditopic ligands L (L = pyrazine, 4,4′-bipyridine or 1,2-bis(4-pyridylethylene, in the presence of AgCF3SO3, affords the corresponding tetranuclear metalla-rectangles [(η5-C5Me54M4(μ-dhnq2(μ-L2]4+ (L = pyrazine, M = Rh, 3; M = Ir, 4; L = 4,4′-bipyridine, M = Rh, 5; M = Ir, 6; L = 1,2-bis(4-pyridylethylene, M = Rh, 7; M = Ir, 8. All complexes were isolated as their triflate salts and were fully characterized by infrared, 1H and 13C NMR spectroscopy, and some representative complexes by single-crystal X-ray structure analysis. The X-ray structures of 3, 5 and 6 confirm the formation of the tetranuclear metalla-cycles, and suggest that complexes 5 and 6 possess a cavity of sufficient size to encapsulate small guest molecules. In addition, the antiproliferative activity of the metalla-cycles 3–8 was evaluated against the human ovarian A2780 (cisplatin sensitive and A2780cisR (cisplatin resistant cancer cell lines and on non-tumorigenic human embryonic kidney HEK293 cells. All cationic tetranuclear metalla-rectangles were found to be highly cytotoxic, with IC50 values in the low micromolar range.

  19. Hydrogen recycling and transport in the helical divertor of TEXTOR

    Energy Technology Data Exchange (ETDEWEB)

    Clever, Meike

    2010-07-01

    The aim of this thesis was to investigate the hydrogen recycling at the target plates of the helical divertor in TEXTOR and by this the capability of this divertor configuration to access such favourable operational regimes. In order to study the different divertor density regimes in TEXTOR, discharges were performed in which the total plasma density was increased continuously up to the density limit. The recycling was investigated in a fixed helical divertor structure where four helical strike points with a poloidal width of about 8-10 cm are created at the divertor target plates. The experimental investigation of the hydrogen recycling was carried out using mainly spectroscopic methods supplemented by Langmuir probe, interferometric and atomic beam measurements. In the framework of this thesis a spectroscopic multi camera system has been built that facilitates the simultaneous observation of four different spectral lines, recording images of the divertor target plates and the plasma volume close to the target. The system facilitates the simultaneous measurement of the poloidal and toroidal pattern of the recycling flux at the divertor target without the need for sweeping the plasma structure. The simultaneous observation of different spectral lines reduces the uncertainty in the analysis based on several lines, as the contribution from uncertainties in the reproducibility of plasma parameters in different discharges are eliminated and only the uncertainty of the measurement method limits the accuracy. The spatial resolution of the system in poloidal and toroidal direction (0.8 mm{+-}0.01 mm) is small compared to the separation of the helical strike points, the capability of the measurement method to resolve these structures is therefore limited by the line-of-sight integration and the penetration depth of the light emitting species. The measurements showed that the recycling flux increases linearly with increasing plasma density, a high recycling regime is not

  20. Hydrogen recycling and transport in the helical divertor of TEXTOR

    International Nuclear Information System (INIS)

    Clever, Meike

    2010-01-01

    The aim of this thesis was to investigate the hydrogen recycling at the target plates of the helical divertor in TEXTOR and by this the capability of this divertor configuration to access such favourable operational regimes. In order to study the different divertor density regimes in TEXTOR, discharges were performed in which the total plasma density was increased continuously up to the density limit. The recycling was investigated in a fixed helical divertor structure where four helical strike points with a poloidal width of about 8-10 cm are created at the divertor target plates. The experimental investigation of the hydrogen recycling was carried out using mainly spectroscopic methods supplemented by Langmuir probe, interferometric and atomic beam measurements. In the framework of this thesis a spectroscopic multi camera system has been built that facilitates the simultaneous observation of four different spectral lines, recording images of the divertor target plates and the plasma volume close to the target. The system facilitates the simultaneous measurement of the poloidal and toroidal pattern of the recycling flux at the divertor target without the need for sweeping the plasma structure. The simultaneous observation of different spectral lines reduces the uncertainty in the analysis based on several lines, as the contribution from uncertainties in the reproducibility of plasma parameters in different discharges are eliminated and only the uncertainty of the measurement method limits the accuracy. The spatial resolution of the system in poloidal and toroidal direction (0.8 mm±0.01 mm) is small compared to the separation of the helical strike points, the capability of the measurement method to resolve these structures is therefore limited by the line-of-sight integration and the penetration depth of the light emitting species. The measurements showed that the recycling flux increases linearly with increasing plasma density, a high recycling regime is not

  1. Crystal structure of a samarium(III nitrate chain cross-linked by a bis-carbamoylmethylphosphine oxide ligand

    Directory of Open Access Journals (Sweden)

    Julie A. Stoscup

    2014-10-01

    Full Text Available In the title compound poly[aquabis(μ-nitrato-κ4O,O′:O,O′′tetrakis(nitrato-κ2O,O′{μ4-tetraethyl [(ethane-1,2-diylbis(azanediylbis(2-oxoethane-2,1-diyl]diphosphonate-κ2O,O′}disamarium(III], [Sm2(NO36(C14H30N2O8P2(H2O]n, a 12-coordinate SmIII and a nine-coordinate SmIII cation are alternately linked via shared bis-bidentate nitrate anions into a corrugated chain extending parallel to the a axis. The nine-coordinate SmIII atom of this chain is also chelated by a bidentate, yet flexible, carbamoylmethylphoshine oxide (CMPO ligand and bears one water molecule. This water molecule is hydrogen bonded to nitrate groups bonded to the 12-coordinate SmIII cation. The CMPO ligand, which lies about an inversion center, links neighboring chains along the c axis, forming sheets parallel to the ac plane. Hydrogen bonds between the amide NH group and metal-bound nitrate anions are also present in these sheets. The sheets are packed along the b axis through only van der Waals interactions.

  2. Synthesis of Norbornene Derived Helical Copolymer by Simple Molecular Marriage Approach to Produce Smart Nanocarrier.

    Science.gov (United States)

    Mane, Shivshankar R; Sathyan, Ashlin; Shunmugam, Raja

    2017-03-22

    A novel library of norbornene derived helical copolymer has been synthesized through the coupling of two homopolymers via Molecular Marriage Approach. The helicity is governed by the non-covalent interactions like hydrogen bonding, π-π stacking and the influence of hydrophobic and hydrophilic motifs. The detailed characterization of the copolymer (Copoly 1) has been provided and the super structures are confirmed through dynamic light scattering (DLS), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The observed size of the aggregates was about 200 nm. The density functional theory (DFT) is favorably supported for the formation of proposed structure of Copoly 1. Circular dichroism (CD) measurement has confirmed the one handed helical structure of the copolymer. Reservoir capability of this pH responsive polymer (Copoly 1) to encapsulate anti-cancer drug doxorubicin (DOX) warrants its potential applications in the field of bio-medical sciences.

  3. Improved particle confinement in transition from multiple-helicity to quasi-single-helicity regimes of a reversed-field pinch.

    Science.gov (United States)

    Frassinetti, L; Predebon, I; Koguchi, H; Yagi, Y; Hirano, Y; Sakakita, H; Spizzo, G; White, R B

    2006-10-27

    The quasi-single-helicity (QSH) state of a reversed-field pinch (RFP) plasma is a regime in which the RFP configuration can be sustained by a dynamo produced mainly by a single tearing mode and in which a helical structure with well-defined magnetic flux surfaces arises. In this Letter, we show that spontaneous transitions to the QSH regime enhance the particle confinement. This improvement is originated by the simultaneous and cooperative action of the increase of the magnetic island and the reduction of the magnetic stochasticity.

  4. Structural, magnetic and electronic properties of rare earth ternary oxides Li Ln(II) 2 Ln(III)O4

    International Nuclear Information System (INIS)

    Malki, M.

    1987-06-01

    Properties of a new class of rare earth ternary oxides Li Ln(II) 2 Ln(III)O 4 where Ln(II) is a divalent metal (Sr, Eu) and Ln(III) a trivalent rare earth (Eu, Gd, Dy, Er and Y). These orthorhombic compounds (type Li Eu 3 O 4 ) allow the study of many magnetic phenomena and their evolution in function of the nature of Ln(II) and Ln(III): diamagnetic ions Sr 2+ , Y 3+ ; isotrope magnetic ions: Eu 2+ , Gd 3+ and anisotrope magnetic ions Dy 3+ , Er 3+ . Magnetic and electric properties are obtained by classical techniques and from hyperfine interaction by Moessbauer spectroscopy. The possibility to use several Moessbauer resonance (nuclei Eu 151, Gd 155, Dy 161 and Er 166) completes informations obtained by the macroscopic study [fr

  5. Dynamic helical CT mammography of breast cancer

    International Nuclear Information System (INIS)

    Yamamoto, Akira; Fukushima, Hitoshi; Okamura, Ryuji; Nakamura, Yoshiaki; Morimoto, Taisuke; Urata, Yoji; Mukaihara, Sumio; Hayakawa, Katsumi

    2006-01-01

    The purpose of this study was to determine whether dynamic helical computed tomography (CT)-mammography could assist in selecting the most appropriate surgical method in women with breast cancer. Preoperative contrast-enhanced helical CT scanning of the breast was performed on 133 female patients with suspicion of breast cancer at the same time as clinical, mammographic, and/or ultrasonographic examinations. The patients were scanned in the prone position with a specially designed CT-compatible device. A helical scan was made with rapid intravenous bolus injection (3 ml/s) of 100 ml of iodine contrast material. Three-dimensional maximum intensity projection (MIP) images were reconstructed, and CT findings were correlated with surgical and histopathological findings. Histopathological analysis revealed 84 malignant lesions and seven benign lesions. The sensitivity, specificity, and accuracy levels of the CT scanning were 94.6%, 58.6%, and 78.9%. Helical scanning alone revealed additional contralateral carcinomas in three of four patients and additional ipsilateral carcinomas in three of five patients. However, the technique gave false-positive readings in 24 patients. The preoperative CT-mammogram altered the surgical method in six patients. Dynamic helical CT-mammography in the prone position may be one of the choices of adjunct imaging in patients with suspected breast cancer scheduled for surgery. (author)

  6. Introduction to the m = 1 helicity source

    International Nuclear Information System (INIS)

    Platts, D.A.; Jarboe, T.R.; Wright, B.L.

    1985-01-01

    The m = 1 Helicity Source, formerly called the Kinked Z-pinch, was developed as part of the Electrode Studies program at Los Alamos. The Electrode Studies program was initiated to study the control of electrode erosion in long discharge duration spheromak sources. Erosion control is necessary to reduce plasma impurities and to obtain adequate electrode lifetimes. The first task of the Electrode Studies program is to determine, from among a variety of configurations including the coaxial one, a helicity source geometry with good prospects for erosion control. The more efficient the helicity source the easier it will be to control erosion, but the source most also be easy to diagnose and modify if it is to be a useful test bed. The various erosion control techniques which have been proposed will require extensive experimentation to evaluate and optimize. Proposed techniques include, using refractory metals, profiling of the electrodes and magnetic fields, and various gas injection schemes including porous electrodes. It is considered necessary to do these experiments on an optimized helicity source so that the electrode geometries and plasma properties will be relevant. Therefore the present Electrode Studies program is aimed at developing an improved helicity source design

  7. Global-Scale Consequences of Magnetic-Helicity Injection and Condensation on the Sun

    Science.gov (United States)

    Mackay, Duncan H.; DeVore, C. Richard; Antiochos, Spiro K.

    2013-01-01

    In the recent paper of Antiochos, a new concept for the injection of magnetic helicity into the solar corona by small-scale convective motions and its condensation onto polarity inversion lines (PILs) has been developed. We investigate this concept through global simulations of the Sun's photospheric and coronal magnetic fields and compare the results with the hemispheric pattern of solar filaments. Assuming that the vorticity of the cells is predominately counter-clockwise/clockwise in the northern/southern hemisphere, the convective motions inject negative/positive helicity into each hemisphere. The simulations show that: (i) On a north-south orientated PIL, both differential rotation and convective motions inject the same sign of helicity which matches that required to reproduce the hemispheric pattern of filaments. (ii) On a high latitude east-west orientated polar crown or sub-polar crown PIL, the vorticity of the cells has to be approximately 2-3 times greater than the local differential rotation gradient in order to overcome the incorrect sign of helicity injection from differential rotation. (iii) In the declining phase of the cycle, as a bipole interacts with the polar field, in some cases helicity condensation can reverse the effect of differential rotation along the East-West lead arm, but not in all cases. The results show that this newly developed concept of magnetic helicity injection and condensation is a viable method to explain the hemispheric pattern of filaments in conjunction with the mechanisms used in Yeates et al. (2008). Future observational studies should focus on determining the vorticity component within convective motions to determine, both its magnitude and latitudinal variation relative to the differential rotation gradient on the Sun.

  8. The Role of Coulomb Interactions for Spin Crossover Behaviors and Crystal Structural Transformation in Novel Anionic Fe(III Complexes from a π-Extended ONO Ligand

    Directory of Open Access Journals (Sweden)

    Suguru Murata

    2016-05-01

    Full Text Available To investigate the π-extension effect on an unusual negative-charged spin crossover (SCO FeIII complex with a weak N2O4 first coordination sphere, we designed and synthesized a series of anionic FeIII complexes from a π-extended naphthalene derivative ligand. Acetonitrile-solvate tetramethylammonium (TMA salt 1 exhibited an SCO conversion, while acetone-solvate TMA salt 2 was in a high-spin state. The crystal structural analysis for 2 revealed that two-leg ladder-like cation-anion arrays derived from π-stacking interactions between π-ligands of the FeIII complex anion and Coulomb interactions were found and the solvated acetone molecules were in one-dimensional channels between the cation-anion arrays. A desolvation-induced single-crystal-to-single-crystal transformation to desolvate compound 2’ may be driven by Coulomb energy gain. Furthermore, the structural comparison between quasi-polymorphic compounds 1 and 2 revealed that the synergy between Coulomb and π-stacking interactions induces a significant distortion of coordination structure of 2.

  9. [Preliminary evaluation on 3-demension changes of facial soft tissue with structure light scanning technique before and after orthognathic surgery of Class III deformities].

    Science.gov (United States)

    Peng, Ju-xiang; Jiang, Jiu-hui; Zhao, Yi-jiao; Wang, Yong; Li, Ze; Wang, Ning-ning; Feng, Zhi-min

    2015-02-18

    To evaluate facial soft tissue 3-deminsion changes of skeletal Class III malocclusion patients after orthognathic surgery using structure light scanning technique. Eight patients [3 males and 5 females, aged (27.08 ± 4.42) years] with Class III dentoskeletal relationship who underwent a bimaxillary orthognathic surgical procedure involving advancement of the maxilla by Le Fort I osteotomy and mandibular setback by bilateral sagittal split ramus osteotomy (BSSO) and genioplasty to correct deformity were included. 3D facial images were obtained by structure light scanner for all the patients 2 weeks preoperatively and 6 months postoperatively. The facial soft tissue changes were evaluated in 3-dimension. The linear distances and angulation changes for facial soft tissue landmarks were analyzed. The soft tissue volumetric changes were assessed too. There were significant differences in the sagittal and vertical changes of soft tissue landmarks. The greatest amount of soft tissue change was close to lips. There were more volumetric changes in the chin than in the maxilla, and fewer in the forehead. After biomaxillary surgery, there were significant facial soft tissue differences mainly in the sagittal and vertical dimension for skeletal Class III patients. The structure light 3D scanning technique can be accurately used to estimate the soft tissue changes in patients who undergo orthognathic surgery.

  10. An α-Helical Core Encodes the Dual Functions of the Chlamydial Protein IncA*

    Science.gov (United States)

    Ronzone, Erik; Wesolowski, Jordan; Bauler, Laura D.; Bhardwaj, Anshul; Hackstadt, Ted; Paumet, Fabienne

    2014-01-01

    Chlamydia is an intracellular bacterium that establishes residence within parasitophorous compartments (inclusions) inside host cells. Chlamydial inclusions are uncoupled from the endolysosomal pathway and undergo fusion with cellular organelles and with each other. To do so, Chlamydia expresses proteins on the surface of the inclusion using a Type III secretion system. These proteins, termed Incs, are located at the interface between host and pathogen and carry out the functions necessary for Chlamydia survival. Among these Incs, IncA plays a critical role in both protecting the inclusion from lysosomal fusion and inducing the homotypic fusion of inclusions. Within IncA are two regions homologous to eukaryotic SNARE (soluble N-ethylmaleimide-sensitive factor attachment receptor) domains referred to as SNARE-like domain 1 (SLD1) and SNARE-like domain 2 (SLD2). Using a multidisciplinary approach, we have discovered the functional core of IncA that retains the ability to both inhibit SNARE-mediated fusion and promote the homotypic fusion of Chlamydia inclusions. Circular dichroism and analytical ultracentrifugation experiments show that this core region is composed almost entirely of α-helices and assembles into stable homodimers in solution. Altogether, we propose that both IncA functions are encoded in a structured core domain that encompasses SLD1 and part of SLD2. PMID:25324548

  11. An α-helical core encodes the dual functions of the chlamydial protein IncA.

    Science.gov (United States)

    Ronzone, Erik; Wesolowski, Jordan; Bauler, Laura D; Bhardwaj, Anshul; Hackstadt, Ted; Paumet, Fabienne

    2014-11-28

    Chlamydia is an intracellular bacterium that establishes residence within parasitophorous compartments (inclusions) inside host cells. Chlamydial inclusions are uncoupled from the endolysosomal pathway and undergo fusion with cellular organelles and with each other. To do so, Chlamydia expresses proteins on the surface of the inclusion using a Type III secretion system. These proteins, termed Incs, are located at the interface between host and pathogen and carry out the functions necessary for Chlamydia survival. Among these Incs, IncA plays a critical role in both protecting the inclusion from lysosomal fusion and inducing the homotypic fusion of inclusions. Within IncA are two regions homologous to eukaryotic SNARE (soluble N-ethylmaleimide-sensitive factor attachment receptor) domains referred to as SNARE-like domain 1 (SLD1) and SNARE-like domain 2 (SLD2). Using a multidisciplinary approach, we have discovered the functional core of IncA that retains the ability to both inhibit SNARE-mediated fusion and promote the homotypic fusion of Chlamydia inclusions. Circular dichroism and analytical ultracentrifugation experiments show that this core region is composed almost entirely of α-helices and assembles into stable homodimers in solution. Altogether, we propose that both IncA functions are encoded in a structured core domain that encompasses SLD1 and part of SLD2. © 2014 by The American Society for Biochemistry and Molecular Biology, Inc.

  12. Constructs for the expression of repeating triple-helical protein domains

    Energy Technology Data Exchange (ETDEWEB)

    Peng, Yong Y; Werkmeister, Jerome A; Vaughan, Paul R; Ramshaw, John A M, E-mail: jerome.werkmeister@csiro.a [CSIRO Molecular and Health Technologies, Bag 10, Clayton South, VIC 3169 (Australia)

    2009-02-15

    The development of novel scaffolds will be an important aspect in future success of tissue engineering. Scaffolds will preferably contain information that directs the cellular content of constructs so that the new tissue that is formed is closely aligned in structure, composition and function to the target natural tissue. One way of approaching this will be the development of novel protein-based constructs that contain one or more repeats of functional elements derived from various proteins. In the present case, we describe a strategy to make synthetic, recombinant triple-helical constructs that contain repeat segments of biologically relevant domains. Copies of a DNA fragment prepared by PCR from human type III collagen have been inserted in a co-linear contiguous fashion into the yeast expression vector YEpFlag-1, using sequential addition between selected restriction sites. Constructs containing 1, 2 and 3 repeats were designed to maintain the (Gly-X-Y) repeat, which is essential for the formation of an extended triple helix. All constructs gave expressed protein, with the best being the 3-repeat construct which was readily secreted. This material had the expected composition and N-terminal sequence. Incubation of the product at low temperature led to triple-helix formation, shown by reaction with a conformation dependent monoclonal antibody.

  13. Constructs for the expression of repeating triple-helical protein domains

    International Nuclear Information System (INIS)

    Peng, Yong Y; Werkmeister, Jerome A; Vaughan, Paul R; Ramshaw, John A M

    2009-01-01

    The development of novel scaffolds will be an important aspect in future success of tissue engineering. Scaffolds will preferably contain information that directs the cellular content of constructs so that the new tissue that is formed is closely aligned in structure, composition and function to the target natural tissue. One way of approaching this will be the development of novel protein-based constructs that contain one or more repeats of functional elements derived from various proteins. In the present case, we describe a strategy to make synthetic, recombinant triple-helical constructs that contain repeat segments of biologically relevant domains. Copies of a DNA fragment prepared by PCR from human type III collagen have been inserted in a co-linear contiguous fashion into the yeast expression vector YEpFlag-1, using sequential addition between selected restriction sites. Constructs containing 1, 2 and 3 repeats were designed to maintain the (Gly-X-Y) repeat, which is essential for the formation of an extended triple helix. All constructs gave expressed protein, with the best being the 3-repeat construct which was readily secreted. This material had the expected composition and N-terminal sequence. Incubation of the product at low temperature led to triple-helix formation, shown by reaction with a conformation dependent monoclonal antibody.

  14. Experiments on helical modes in magnetized thin foil-plasmas

    Science.gov (United States)

    Yager-Elorriaga, David

    2017-10-01

    This paper gives an in-depth experimental study of helical features on magnetized, ultrathin foil-plasmas driven by the 1-MA linear transformer driver at University of Michigan. Three types of cylindrical liner loads were designed to produce: (a) pure magneto-hydrodynamic (MHD) modes (defined as being void of the acceleration-driven magneto-Rayleigh-Taylor instability, MRT) using a non-imploding geometry, (b) pure kink modes using a non-imploding, kink-seeded geometry, and (c) MRT-MHD coupled modes in an unseeded, imploding geometry. For each configuration, we applied relatively small axial magnetic fields of Bz = 0.2-2.0 T (compared to peak azimuthal fields of 30-40 T). The resulting liner-plasmas and instabilities were imaged using 12-frame laser shadowgraphy and visible self-emission on a fast framing camera. The azimuthal mode number was carefully identified with a tracking algorithm of self-emission minima. Our experiments show that the helical structures are a manifestation of discrete eigenmodes. The pitch angle of the helix is simply m / kR , from implosion to explosion, where m, k, and R are the azimuthal mode number, axial wavenumber, and radius of the helical instability. Thus, the pitch angle increases (decreases) during implosion (explosion) as R becomes smaller (larger). We found that there are one, or at most two, discrete helical modes that arise for magnetized liners, with no apparent threshold on the applied Bz for the appearance of helical modes; increasing the axial magnetic field from zero to 0.5 T changes the relative weight between the m = 0 and m = 1 modes. Further increasing the applied axial magnetic fields yield higher m modes. Finally, the seeded kink instability overwhelms the intrinsic instability modes of the plasma. These results are corroborated with our analytic theory on the effects of radial acceleration on the classical sausage, kink, and higher m modes. Work supported by US DOE award DE-SC0012328, Sandia National Laboratories