Structural and photocatalytic properties of the new solid photocatalyst In2BiTaO7

In₂BiTaO₇ was synthesized using the solid-state reaction method and its photocatalytic properties were investigated. The results of powder X-ray diffraction (XRD) indicated that the compound crystallizes in the pyrochlore-type structure, cubic system with space group Fd-3m. The lattice parameter is 10.6972(1) ?. In addition, the compound shows strong optical absorption in the visible region (λ > 420 nm) and the band gap of In₂BiTaO₇ was estimated to be about 2.47 eV. For the photocatalytic reaction, H₂ or O₂ evolution was observed from CH₃OH/H₂O or AgNO₃ solution respectively with In₂BiTaO₇ as the photocatalyst under visible light irradiation, indicating that In₂BiTaO₇ is responsive to visible light for splitting water. Furthermore, the catalyst remained photoactive in the wavelength range up to 510 nm. Photocatalytic degradation of methylene blue (MB) dye over the compound was further investigated under visible light irradiation. The results showed that complete removal of aqueous MB could be achieved after irradiation for 135 min over In₂BiTaO₇. Furthermore, under visible light irradiation In₂BiTaO₇ showed markedly higher catalytic activity compared to P-25 for MB photocatalytic degradation.     

HIV-1整合酶与抑制剂LCA的结合模式及抗药性研究

Ⅰ型人体免疫缺陷病毒(HIV-1)整合酶(integrase, IN)是病毒生命周期中一个重要的酶, 也是研究抗HIV新药的一个重要靶点. 运用多构象分子对接和分子动力学(molecular dynamics, MD)模拟, 研究了野生型整合酶核心区及G140S点突变的突变态整合酶核心区与抑制剂L-菊苣酸(L-chicoric acid, LCA)的结合模式, 并基于该结合模式探讨了G140S突变态整合酶对抑制剂LCA的抗药性. 结果表明: LCA结合到G140S突变态整合酶核心区中的位置与结合到野生型整合酶核心区的位置不同, 结合位置的差异导致LCA抑制作用的部分丧失; IN功能Loop区的柔性以及Mg²⁺离子与三个关键残基D64, D116和E152之间的相互作用有助于IN发挥生物学功能; G140S突变态整合酶核心区中的E152与LCA的排斥作用、K159与LCA结合能力的变弱以及Y143指向IN的口袋区是产生抗药性的重要原因. 这些模拟结果与实验结果吻合, 可为基于IN的抗HIV药物分子设计提供一些有用信息.     

Identification of potential HIV-1 integrase strand transfer inhibitors: In silico virtual screening and QM/MM docking studies

HIV-1 integrase (IN) is a retroviral enzyme that catalyses integration of the reverse-transcribed viral DNA into the host genome, which is necessary for efficient viral replication. In this study, we have performed an in silico virtual screening for the identification of potential HIV-1 IN strand transfer (ST) inhibitors. Pharmacophore modelling and atom-based 3D-QSAR studies were carried out for a series of compounds belonging to 3-Hydroxypyrimidine-2,4-diones. Based on the ligand-based pharmacophore model, we obtained a five-point pharmacophore with two hydrogen bond acceptors (A), one hydrogen bond donor (D), one hydrophobic group (H) and one aromatic ring (R) as pharmacophoric features. The pharmacophore hypothesis AADHR was used as a 3D query in a sequential virtual screening study to filter small molecule databases Maybridge, ChemBridge and Asinex. Hits matching with pharmacophore hypothesis AADHR were retrieved and passed progressively through Lipinski’s rule of five filtering, molecular docking and hierarchical clustering. The five compounds with best hits with novel and diverse chemotypes were subjected to QM/MM docking, which showed improved docking accuracy. We further performed molecular dynamics simulation and found three compounds that form stable interactions with key residues. These compounds could be used as a leads for further drug development and rational design of HIV-1 IN inhibitors.     

The Classical Solutions of Two-dimensional Gravity

The solutions of two-dimensional gravityfollowing from a non-linear Lagrangian =f(R)g are classified, and their symmetry andsingularity properties are described. Then a conformaltransformation is applied to rewrite these solutions as analogoussolutions of two-dimensional Einstein-dilaton gravityand vice versa.     

Hardness and phase analysis of IN 718 deformed at high strain rate

Specimens of the nickel base alloy IN 718 deformed at high strain rate (~10 s^–1), as realized in a screw press, have higher strength than parts forged conventionally in a hydraulic press. Microstructure analyses in light and transmission electron microscopes reveal the precipitation of very small Ni₃Nb particles (-phase) to be the reason for the increased hardness. Several processing routes are discussed and analyzed in relation to the TTT-diagram of IN 718.     

Two 1935 questions of Mazur about polynomials in Banach spaces: counter-examples

We give various constructions of which the most significant is a continuous scalar-valued 2-polynomial W on the separable Hilbert space l ₂ and an unbounded set R ? l ₂ such that (i) W is bounded on an ?-neighbourhood of R; (ii) W is unbounded on ½R; (iii) W does not factor through any (continuous or not) 1-polynomial mapping from l ₂ to a normed space and sending R to a bounded set. This answers in the negative two 1935 questions asked by Mazur (Problems 55 and 75 in the Scottish Book). The construction is valid both over the real and complex fields. (In finite dimensions, the questions were answered in the positive by Auerbach soon after being asked.)     

Repulsive Gravitation in the Kerr-Newman Field

It is shown that uncharged test particles, released from rest at infinity in the Kerr-Newman field, stop and rebound when the radial coordinate r takes the value r₀ = Q²/(2M). This expression corresponds to the position of a stationary source of the Kerr-Newman field found by the author. It represents the surface of a massive oblate ellipsoid of revolution undergoing rigid rotation. Besides, the magnitude of r₀ guarantees that no violation of causality occurs throughout spacetime. Although the test particles' angular momenta are always zero, they acquire a rotational motion as a consequence of the dragging of inertial frames.     

In situ observation of interfacial debonding process induced by matrix crack propagation in two-dimensional unidirectional model composites

Interfacial debonding behavior is studied for unidirectional fiber reinforced composites from both experimental and analytical viewpoints. A new type of two-dimensional unidirectional model composite is prepared using 10 boron fibers and transparent epoxy resin with two levels of interfacial strength. In situ observation of the internal mesoscopic fracture process is carried out using the single edge notched specimen under static loading. The matrix crack propagation, the interfacial debonding growth and the interaction between them are directly observed in detail. As a result, the interfacial debonding is clearly accelerated in specimens with weakly bonded fibers in comparison with those with strongly bonded fibers. Secondary, three-dimensional finite element analysis is carried out in order to reproduce the interfacial debonding behavior. The experimentally observed relation between the mesoscopic fracture process and the applied load is given as the boundary condition. We successfully evaluate the mode II interfacial debonding toughness and the effect of interfacial frictional shear stress on the apparent mode II energy release rate separately by employing the present model composite in combination with the finite element analysis. The true mode II interfacial debonding toughness for weaker interface is about 0.4 times as high as that for a stronger interface. The effect of the interfacial frictional shear stress on the apparent mode II energy release rate for the weak interface is about 0.07 times as high as that for the strong interface. The interfacial frictional shear stress and the coefficient of friction for weak interface are calculated as 0.25 and 0.4 times as high as those for strong interface, respectively.     

Inner invariant means and conjugation operators

It is shown that Paschke's result cannot be generalized to the [IN]-group setting given by Lau and Paterson. This resolves negatively a problem raised by Lau and Paterson.

     

A New Duality Transformation for Fourth-order Gravity

We prove that for non-linear L = L(R), G = dL/dR 0 the Lagrangians L and ^L(^R) with ^L = 2R/G³ - 3L/G⁴, ^g_ij = G² g_ij and ^R = 3R/G² - 4L/G³ give conformally equivalent fourth-order field equations being dual to each other. The proof represents a new application of the fact that the operator - R/6 is conformally invariant.