Anthony E Phillips
Anthony E Phillips
The perovskites are an intensely studied class of materials, with a breadth of possible compositions made even wider by the possibility of incorporating molecular ions. Here the context is discussed of a newly reported metal-free perovskite...
Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement [0.03%]
基于Hirshfeld原子细化的X射片衍射准确冰VI晶体结构
Michal L Chodkiewicz,Roman Gajda,Barbara Lavina et al.
Michal L Chodkiewicz et al.
Water is an essential chemical compound for living organisms, and twenty of its different crystal solid forms (ices) are known. Still, there are many fundamental problems with these structures such as establishing the correct positions and ...
Milan R Milovanović,Ivana M Stanković,Jelena M Živković et al.
Milan R Milovanović et al.
All water-water contacts in the crystal structures from the Cambridge Structural Database with d OO ≤ 4.0 Å have been found. These contacts were analysed on the basis of their geometries and interaction energies from CCSD(T)/CBS calculati...
Refining perovskite structures to pair distribution function data using collective Glazer modes as a basis [0.03%]
基于集体Glazer模式作为基础的用于优化钙钛矿结构与配对分布函数数据的方法
Sandra Helen Skjærvø,Martin A Karlsen,Riccardo Comin et al.
Sandra Helen Skjærvø et al.
Structural modelling of octahedral tilts in perovskites is typically carried out using the symmetry constraints of the resulting space group. In most cases, this introduces more degrees of freedom than those strictly necessary to describe o...
Changes in active-site geometry on X-ray photoreduction of a lytic polysaccharide monooxygenase active-site copper and saccharide binding [0.03%]
关于X射线光还原裂解多糖单加氧酶活性部位铜和糖结合位点几何结构变化的研究
Tobias Tandrup,Sebastian J Muderspach,Sanchari Banerjee et al.
Tobias Tandrup et al.
The recently discovered lytic polysaccharide monooxygenases (LPMOs) are Cu-containing enzymes capable of degrading polysaccharide substrates oxidatively. The generally accepted first step in the LPMO reaction is the reduction of the active-...
Gerard J Kleywegt,Sameer Velankar
Gerard J Kleywegt
The scientific impact of accurate protein-structure prediction methods is being felt already, but how might they affect the work and careers of structural biologists? ...
Influence of modelling disorder on Hirshfeld atom refinement results of an organo-gold(I) compound [0.03%]
建模缺陷对有机金(I)化合物的Hirshfeld原子精修结果的影响
Sylwia Pawlędzio,Maura Malinska,Florian Kleemiss et al.
Sylwia Pawlędzio et al.
Details of the validation of disorder modelling with Hirshfeld atom refinement (HAR) for a previously investigated organo-gold(I) compound are presented here. The impact of refining disorder on HAR results is discussed using an analysis of ...
Angular X-ray cross-correlation analysis applied to the scattering data in 3D reciprocal space from a single crystal [0.03%]
应用于单晶三维倒易空间散射数据的角向X射线交叉相关分析
Dmitry Lapkin,Anatoly Shabalin,Janne-Mieke Meijer et al.
Dmitry Lapkin et al.
An application of angular X-ray cross-correlation analysis (AXCCA) to the scattered intensity distribution measured in 3D reciprocal space from a single-crystalline sample is proposed in this work. Contrary to the conventional application o...
Espen Drath Bøjesen
Espen Drath Bøjesen
Commentary is given on a paper [Lapkin et al. (2022). IUCrJ, 9, 425-438] reporting the application of angular X-ray cross-correlation analysis to the scattered intensity distribution measured in 3D reciprocal space from a single-crystalline...
Inhibition of Arenaviridae nucleoprotein exonuclease by bisphosphonate [0.03%]
双膦酸盐通过结合抑制 Arenaviridae 核蛋白的外切核酸酶活性
Thi Hong Van Nguyen,Elsie Yekwa,Barbara Selisko et al.
Thi Hong Van Nguyen et al.
Arenaviruses are emerging enveloped negative-sense RNA viruses that cause neurological and hemorrhagic diseases in humans. Currently, no FDA-approved vaccine or therapeutic agent is available except for ribavirin, which must be administered...