The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal [0.03%]
压力下苹果酸和4,4'-联吡啶共晶中质子迁移的奇异案例
Ewa Patyk-Kaźmierczak,Fernando Izquierdo-Ruiz,Alvaro Lobato et al.
Ewa Patyk-Kaźmierczak et al.
In the search for new active pharmaceutical ingredients, the precise control of the chemistry of cocrystals becomes essential. One crucial step within this chemistry is proton migration between cocrystal coformers to form a salt, usually an...
Solving protein structures by combining structure prediction, molecular replacement and direct-methods-aided model completion [0.03%]
通过结合结构预测、分子替换和直接方法辅助模型完成来解决蛋白质结构问题
Zengru Li,Haifu Fan,Wei Ding
Zengru Li
Highly accurate protein structure prediction can generate accurate models of protein and protein-protein complexes in X-ray crystallography. However, the question of how to make more effective use of predicted models for completing structur...
Orientational analysis of atomic pair correlations in nanocrystalline indium oxide thin films [0.03%]
纳米晶氧化铟薄膜中原子对相关性的取向分析
Justin M Hoffman,Niklas B Thompson,Olaf Borkiewicz et al.
Justin M Hoffman et al.
The application of grazing-incidence total X-ray scattering (GITXS) for pair distribution function (PDF) analysis using >50 keV X-rays from synchrotron light sources has created new opportunities for structural characterization of supported...
Brent L Nannenga
Brent L Nannenga
This commentary describes a novel method for serial electron diffraction data collection in electron crystallography, utilizing a scanning transmission electron microscope to rapidly obtain patterns with low radiation dose. This approach, d...
Dimitri Argyriou
Dimitri Argyriou
Global scientific exchange has been profoundly perturbed by the COVID-19 pandemic, altering user travel behaviours and accelerating the use of remote access. Combined with the advent of artificial intelligence (AI), these trends together ca...
Alice Brink,Ian Bruno,John R Helliwell et al.
Alice Brink et al.
Interoperability of crystallographic data with other disciplines is essential for the smooth and rapid progress of structure-based science in the computer age. Within crystallography and closely related subject areas, there is already a hig...
Orientational ordering and assembly of silica-nickel Janus particles in a magnetic field [0.03%]
各向异性组装磁控Janus粒子取向有序态研究
Gouranga Manna,Thomas Zinn,Lewis Sharpnack et al.
Gouranga Manna et al.
The orientation ordering and assembly behavior of silica-nickel Janus particles in a static external magnetic field were probed by ultra small-angle X-ray scattering (USAXS). Even in a weak applied field, the net magnetic moments of the ind...
Petra Bombicz
Petra Bombicz
Investigation of isostructurality leads to a deeper understanding of close-packing principles and contributes to the ability of crystal engineering. A given packing motif may tolerate small molecular changes within a limit. Slight alteratio...
C-SPAM: an open-source time-resolved specimen vitrification device with light-activated molecules [0.03%]
C-SPAM：一种采用光源激活分子的开放式样品玻璃化装置
Alejandra Montaño Romero,Calli Bonin,Edward C Twomey
Alejandra Montaño Romero
Molecular structures can be determined in vitro and in situ with cryo-electron microscopy (cryo-EM). Specimen preparation is a major obstacle in cryo-EM. Typical sample preparation is orders of magnitude slower than biological processes. Ti...
Refining short-range order parameters from the three-dimensional diffuse scattering in single-crystal electron diffraction data [0.03%]
基于单晶电子衍射数据三维弥散散射的短程有序参数修正
Romy Poppe,Nikolaj Roth,Reinhard B Neder et al.
Romy Poppe et al.
Our study compares short-range order parameters refined from the diffuse scattering in single-crystal X-ray and single-crystal electron diffraction data. Nb0.84CoSb was chosen as a reference material. The correlations between neighbouring v...