Multipose Binding in Molecular Docking

Molecular docking has been extensively applied in virtual screening of small molecule libraries for lead identification and optimization. A necessary prerequisite for successful differentiation between active and non-active ligands is the accurate prediction of their binding affinities in the complex by use of docking scoring functions. However, many studies have shown rather poor correlations between docking scores and experimental binding affinities. Our work aimed to improve this correlation by implementing a multipose binding concept in the docking scoring scheme. Multipose binding, i.e., the property of certain protein-ligand complexes to exhibit different ligand binding modes, has been shown to occur in nature for a variety of molecules. We conducted a high-throughput docking study and implemented multipose binding in the scoring procedure by considering multiple docking solutions in binding affinity prediction. In general, improvement of the agreement between docking scores and experimental data was observed, and this was most pronounced in complexes with large and flexible ligands and high binding affinities. Further developments of the selection criteria for docking solutions for each individual complex are still necessary for a general utilization of the multipose binding concept for accurate binding affinity prediction by molecular docking.     

Revamping SiO2 Spheres by Core–Shell Porosity Endowment to Construct a Mazelike Nanoreactor for Enhanced Catalysis in CO2 Hydrogenation to Methanol

Beyond the catalytic activity of nanocatalysts, the support with architectural design and explicit boundary could also promote the overall performance through improving the diffusion process, highlighting additional support for the morphology-dependent activity. To delineate this, herein, a novel mazelike-reactor framework, namely multi-voids mesoporous silica sphere (MVmSiO₂), is carved through a top-down approach by endowing core-shell porosity premade Stöber SiO₂ spheres. The precisely-engineered MVmSiO₂ with peripheral one-dimensional pores in the shell and interconnecting compartmented voids in the core region is simulated to prove combined hierarchical and structural superiority over its analogous counterparts. Supported with CuZn-based alloys, mazelike MVmSiO₂ nanoreactor experimentally demonstrated its expected workability in model gas-phase CO₂ hydrogenation reaction where enhanced CO₂ activity, good methanol yield, and more importantly, a prolonged stable performance are realized. While tuning the nanoreactor composition besides morphology optimization could further increase the catalytic performance, it is accentuated that the morphological architecture of support further boosts the reaction performance apart from comprehensive compositional optimization. In addition to the found morphological restraints and size-confinement effects imposed by MVmSiO₂, active sites of catalysts are also investigated by exploring the size difference of the confined CuZn alloy nanoparticles in CO₂ hydrogenation employing both in-situ experimental characterizations and density functional theory calculations.     

Peculiar electric properties of polarized layer in alkaline silicate glasses

Broadband dielectric spectroscopy (BDS) was applied to study polarization phenomena in alkaline silicate glasses, in particular, properties and structure of subsurface (anodic) polarized layers forming in poling with deposited film electrodes of different structures. A model of poled glasses which does not contradict experimental data is proposed. In accordance with the model, a poled glass is presented as two resistor-capacitor circuits in a series connection, one of which is the polarized layer and another is the rest of the sample. It is found that the electric properties of the layers essentially depend on the structure of the anodic electrode used in glass poling. It is also shown that the dielectric response of poled glass samples is mainly determined by the electric properties of the submicron polarized layers and this gives an opportunity to reveal specific properties of the layers rather than ones of the glass sample bulk. Revealed temperature dependence of DC conductivity of the polarized layers obeys Arrhenius's law, and determining activation energy does not depend on the electrode. Finally, it is noted that today above-mentioned information about polarized layers can be obtained only by BDS.     

Cognitive Mapping and Planning for Visual Navigation

International Journal of Computer Vision - We introduce a neural architecture for navigation in novel environments. Our proposed architecture learns to map from first-person views and plans a...     

Microstructure and mechanical properties of Mg-5Li-1Al sheets prepared by accumulative roll bonding

Ultrafine-grain and high-strength Mg-5Li-1Al sheets were prepared by accumulative roll bonding (ARB) process. Evolution of microstructure and mechanical properties of ARB-processed Mg-5Li-1Al sheets was investigated.Results show that, during ARB process, the evolution of deformation mechanism of t Mg-5Li-1Al alloy is as follows: twinning deformation, shear deformation, forming macro shear zone, and finally dynamic recrystallization (DRX). The grain refining mechanism changes from twin DRX to rotation DRX. With the increase in ARB cycles, strength of the Mg-5Li-1Al sheets is enhanced, whilst elongation varies slightly. With the increase in rolling cycles, anisotropy of mechanical properties decreases. It is conclusive that strain hardening and grain refinement dominate the strengthening mechanism of Mg-5Li-1Al alloy.