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GLIMPSED: An Improved Docking Protocol for Cognate Docking

Andrea Rizzi、Andrea Ciacci、Anna Maria Capelli2016-05-12Molecular Informatics

The cognate docking performance of Glide was evaluated using the Astex diverse set. The standard Glide SP protocol obtained a 85.7 % success rate when the shape similarity cutoff was set to 0.625. The analysis of docking failures pointed out that, when the SiteMap binding site exposure is less than 0.491, 51 out of 52…

Computational Drug Discovery MethodsChemical Synthesis and AnalysisMachine Learning in Materials Science

Lightly dispersed palladium

Phil Szuromi2016-05-12Science

Catalysis Catalysts made from atomically dispersed metal atoms on oxide supports can exhibit very high per atom activity. However, the low loadings needed to prevent metal particle formation can limit overall performance. Liu et al. stably decorated titanium oxide nanosheets with relatively high

Catalytic Processes in Materials ScienceCatalysis and Oxidation ReactionsNanomaterials for catalytic reactions

Supercondutividade em ligas de Ta1-xZrx

Jonathan Venturim Zuccon2016-05-12OpenAlex

In the present study, polycrystalline samples of -rich binary alloys with stoichiometry 1- ; x < 0.15; were prepared by mixing appropriate amounts of the metallic elements which were arc-melted on a water-cooled hearth under high-purity argon atmosphere.The X-ray diffraction patterns of the as cast alloys and heat tre…

Physics of Superconductivity and MagnetismRare-earth and actinide compoundsMetallurgical and Alloy Processes

A view of pathogenic fibrils

Valda Vinson2016-05-12Science

Parkinson's Disease The protein α-synuclein (α-syn) accumulates in the brains of people with Parkinson's disease (PD), forming fibrils that are a hallmark of the disease. Tuttle et al. used sophisticated solid-state nuclear magnetic resonance techniques to determine a high-resolution three-dimensional structure of α-s…

Alzheimer's disease research and treatmentsSupramolecular Self-Assembly in Materials

Crystal structure of poly-[μ-1,4-bis(2-ethylbenzimidazol-1-ylmethyl)benzene-κ2 N:N′)-bis(μ3-5-hydroxyisophthalate(2–)-κ3 O,O′:O′′)dicadmium(II)] monohydrate, C64H54N8O11Cd2

Chunying Xu、Lu Liu、Xin‐Hua Lou2016-05-12Zeitschrift für Kristallographie - New Crystal Structures

Abstract C64H54Cd2N8O11, monoclinic, P21/c (No. 14), a = 10.314(2) Å, b = 18.290(4) Å, c = 16.516(6) Å, β = 113.91(2)°, V = 2848.3(13) Å3, Z = 2, R gt (F) = 0.0440, wR ref (F 2 ) = 0.0890, T = 293(2)K.

Metal-Organic Frameworks: Synthesis and ApplicationsMetal complexes synthesis and propertiesPolyoxometalates: Synthesis and Applications

A new system of coordinates for the tilings $\{p,3\}$ and $\{p$$-$$2,4\}$

Maurice Margenstern2016-05-12arXiv (Cornell University)

In this paper, we indicate a new way to define coordinates for the tiles of the tilings $\{p,3\}$ and $\{p$$-$$2,4\}$ where the natural number $p$ satisfies $p\geq 7$.

Quasicrystal Structures and PropertiesDNA and Biological ComputingCellular Automata and Applications

The contact and photoconductivity characteristics between Co doped amorphous carbon and GaAs: n-type low-resistivity and semi-insulated high-resistivity GaAs

Zhangyin Zhai、Hualing Yu、Fen Zuo 等 8 位作者2016-05-12Semiconductor Science and Technology

Abstract The Co doped amorphous carbon films (a-C:Co), deposited by pulsed laser deposition, show p-n and ohmic contact characteristics with n-type low resistivity GaAs (L-GaAs) and semi-insulated high-resistivity GaAs (S-GaAs). The photosensitivity enhances for a-C:Co/L-GaAs, while inverse decreases for a-C:Co/S-GaAs…

Metal and Thin Film MechanicsSemiconductor materials and devicesDiamond and Carbon-based Materials Research

Decreasing Graphene Contact Resistance by Increasing Edge Contact Length

Salamat Burzhuev2016-05-12UWSpace (University of Waterloo)

Graphene is a two dimensional material which has combination of unique mechanical, electrical and optical properties. Due to the unique properties of graphene, it has potential for several applications such as radio frequency applications and ultrafast photodetectors. Reducing contact resistance of metal-graphene is i…

Carbon Nanotubes in CompositesGraphene research and applicationsRadiation Effects in Electronics

Crystal structure of poly-[(μ-1,4-bis(2-ethylbenzimidazol-1-ylmethyl)benzene-κ2 N:N′)-bis(μ4-2,2′-(1,3-phenylene)diacetate-κ4 O:O′:O′′:O′′′)dizinc(II)], C44H38N4O8Zn2

Chunying Xu、Lu Liu、Lou Xin-hua 等 4 位作者2016-05-12Zeitschrift für Kristallographie - New Crystal Structures

Abstract C44H38N4O8Zn2, triclinic, P1̅ (No. 2), a = 9.5486(19) Å, b = 10.578(2) Å, c = 11.088(2) Å, α = 75.40(3)°, β = 102.22(3)°, γ = 114.43(3)°, V = 960.0(3) Å3, Z = 1, R gt (F) = 0.0305, wR ref (F 2 ) = 0.0645, T = 293(2)K.

Metal-Organic Frameworks: Synthesis and ApplicationsMetal complexes synthesis and propertiesMagnetism in coordination complexes

[The Combined Effects of Ionizing Radiation and Dendritic Polymers Loaded with Doxorubicin on the MCF-7 Breast Cancer Cell Line].

И. А. Замулаева、Pronyushkina Ka、Olga N. Matchuk 等 6 位作者2016-05-12PubMed

The dendritic polymers (dendrimers) are perspective nanocontainers for transportation of anticancer drugs into cells and a controlled release of the delivered substances. However, the combined effect of ionizing radiation and dendrimers loaded with anticancer drugs has been poorly studied and is the aim of this resear…

Dendrimers and Hyperbranched Polymers

Bráquetes autoligáveis – parte II

Aubrey Fernando Fabre、Pâmella Nóbrega Izza、Juliana Kina 等 6 位作者2016-05-12ARCHIVES OF HEALTH INVESTIGATION

A evolução sistemática dos materiais ortodônticos impulsiona uma contínua inovação tecnológica com o objetivo de potencializar a biocompatibilidade dos tratamentos, tornando-os constantemente mais simples e eficientes. Mas, apesar de todo conteúdo publicado em revistas especializadas sobre os bráquetes autoligáveis (A…

Bone Tissue Engineering MaterialsDental Implant Techniques and OutcomesElectrospun Nanofibers in Biomedical Applications

Surrogate fuel assembly multi-axis shaker tests to simulate normal conditions of rail and truck transport

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)、Paul McConnell、Fuel Cycle Technologies (NE-5) USDOE Office of Nuclear Energy (NE) 等 9 位作者2016-05-12OpenAlex

This report describes the third set of tests (the “DCLa shaker tests”) of an instrumented surrogate PWR fuel assembly. The purpose of this set of tests was to measure strains and accelerations on Zircaloy-4 fuel rods when the PWR assembly was subjected to rail and truck loadings simulating normal conditions of transpo…

Nuclear Materials and PropertiesHigh-Velocity Impact and Material BehaviorNuclear and radioactivity studies

Copper trispyrazolylborate complexes for ethene detection

van Dijkman2016-05-12Data Archiving and Networked Services (DANS)

Copper(I) hydridotrispyrazolylborate complexes were synthesized and analyzed as potential candidates for highly sensitive ethene detection. The best complexes were selected and used as sensitizers for extremely sensitive graphene-based ethene gas sensors.

Molecular Sensors and Ion DetectionConducting polymers and applicationsAnalytical Chemistry and Sensors

Back Cover: In Situ Functionalized Polymers for siRNA Delivery (Angew. Chem. Int. Ed. 26/2016)

Juan M. Priegue、Daniel N. Crisan、José Martı́nez-Costas 等 6 位作者2016-05-12Angewandte Chemie International Edition

Hydrazone-activated polymers with a consistent degree of polymerization but with different post-polymerization functionalization were employed as scaffolds for siRNA delivery. In their Communication on page 7492 ff., J. Montenegro, F. Fernandez-Trillo et al. report the preparation of amphiphilic polymers and their eva…

RNA Interference and Gene DeliverySupramolecular Self-Assembly in MaterialsGraphene and Nanomaterials Applications

Enhancing the blocking temperature of perpendicular-exchange biased Cr2O3 thin films using spacer and buffer layers

Naoki Shimomura、Satya Prakash Pati、Tomohiro Nozaki 等 5 位作者2016-05-12arXiv (Cornell University)

In this study, we investigated the effect of spacer and buffer layers on the blocking temperature TB of the perpendicular exchange bias of thin Cr2O3 films, and revealed a high TB of 260 K for 20-nm-thick Cr2O3 thin films. By inserting a Ru spacer layer between the Cr2O3 and Co films and changing the spacer thickness,…

Magnetic properties of thin filmsMultiferroics and related materialsMagnetic Properties and Synthesis of Ferrites

A Selective Metasurface Absorber with An Amorphous Carbon Interlayer for Solar Thermal Applications

Chenglong Wan、Y.-L. D. Ho、Nunez-Sanchez, S. 等 11 位作者2016-05-12arXiv (Cornell University)

This paper presents fabrication, measurement and modelling results for a metal-dielectric-metal metasurface absorber for solar thermal applications. The structure uses amorphous carbon as an inter-layer between thin gold films with the upper film patterned with a 2D periodic array using focused ion beam etching. The p…

Metamaterials and Metasurfaces ApplicationsAdvanced Antenna and Metasurface TechnologiesThermal Radiation and Cooling Technologies

Dominant source of disorder in graphene: Charged impurities or ripples?

Zheyong Fan、Andreas Uppstu、Ari Harju2016-05-12arXiv (Cornell University)

Experimentally produced graphene sheets exhibit a wide range of mobility values. Both extrinsic charged impurities and intrinsic ripples (corrugations) have been suggested to induce long-range disorder in graphene and could be a candidate for the dominant source of disorder. Here, using large-scale molecular dynamics…

Graphene research and applicationsQuantum and electron transport phenomenaSurface and Thin Film Phenomena

Crossover From Strong to Weak Pairing States in $t-J-U$ Model Studied by A Slave Spin Method

Wei-Cheng Lee2016-05-12arXiv (Cornell University)

We investigate the superconductivity in the $t-J-U$ model within a slave-spin formalism. We show that the BCS mean-field theory implemented with the slave spin formalism naturally predicts two distinct gaps which are the pairing gap of the spinons $Δ_f$ and the Cooper pairing gap of the electrons $Δ_{SC} = ZΔ_f$, wher…

Physics of Superconductivity and MagnetismMagnetic and transport properties of perovskites and related materialsRare-earth and actinide compounds