A transferable quantum mechanical energy model for intermolecular interactions using a single empirical parameter [0.03%]
一种仅含一个经验参数的可移植量子力学能量模型用于分子间相互作用
Peter R Spackman,Mark A Spackman,Julian D Gale
Peter R Spackman
The calculation of intermolecular interactions in molecular crystals using model energies provides a unified route to understanding the complex interplay of driving forces in crystallization, elastic properties and more. Presented here is a...
Going around the Kok cycle of the water oxidation reaction with femtosecond X-ray crystallography [0.03%]
利用飞秒X射线晶体学揭示水氧化反应的Kok循环机制
Asmit Bhowmick,Philipp S Simon,Isabel Bogacz et al.
Asmit Bhowmick et al.
The water oxidation reaction in photosystem II (PS II) produces most of the molecular oxygen in the atmosphere, which sustains life on Earth, and in this process releases four electrons and four protons that drive the downstream process of ...
Kristin M Hutchins
Kristin M Hutchins
This commentary discusses the design of stimuli-responsive materials, specifically, light-responsive dithienylethene-based compounds. Recent progress in predicting photoactivity using a combination of theory and crystal structure landscape ...
Structural snapshots of Mycobacterium tuberculosis enolase reveal dual mode of 2PG binding and its implication in enzyme catalysis [0.03%]
结核分枝杆菌烯醇化酶的结构快照揭示了2-磷酸甘油酸的双重结合模式及其对酶催化的影响
Mohammed Ahmad,Bhavya Jha,Sucharita Bose et al.
Mohammed Ahmad et al.
Enolase, a ubiquitous enzyme, catalyzes the reversible conversion of 2-phosphoglycerate (2PG) to phosphoenolpyruvate (PEP) in the glycolytic pathway of organisms of all three domains of life. The underlying mechanism of the 2PG to PEP conve...
Kilohertz serial crystallography with the JUNGFRAU detector at a fourth-generation synchrotron source [0.03%]
千赫兹串行晶体学在第四代同步辐射光源上用JUNGFRAU探测器的研究
Filip Leonarski,Jie Nan,Zdenek Matej et al.
Filip Leonarski et al.
Serial and time-resolved macromolecular crystallography are on the rise. However, beam time at X-ray free-electron lasers is limited and most third-generation synchrotron-based macromolecular crystallography beamlines do not offer the neces...
Single-crystal quality data from polycrystalline samples: finding the needle in the haystack [0.03%]
多晶样品中的单晶质量数据：寻找稻草堆里的针
Joseph Charles Bear,Nikitas Terzoudis,Jeremy Karl Cockcroft
Joseph Charles Bear
Multi-grain crystallography, traditionally performed at synchrotron sources in association with high-pressure studies, has new relevance with respect to laboratory single-crystal X-ray diffraction, in which crystals can be grown rapidly in ...
A phenomenological model of the X-ray pulse statistics of a high-repetition-rate X-ray free-electron laser [0.03%]
高重频X射线自由电子激光脉冲统计的泛函模型研究
Trey W Guest,Richard Bean,Raimund Kammering et al.
Trey W Guest et al.
Many coherent imaging applications that utilize ultrafast X-ray free-electron laser (XFEL) radiation pulses are highly sensitive to fluctuations in the shot-to-shot statistical properties of the source. Understanding and modelling these flu...
Observing femtosecond orbital dynamics in ultrafast Ge melting with time-resolved resonant X-ray scattering [0.03%]
飞秒锗熔化过程中轨道动力学的瞬态相干共振软X射线散射研究
Heemin Lee,Je Young Ahn,Sae Hwan Chun et al.
Heemin Lee et al.
Photoinduced nonequilibrium phase transitions have stimulated interest in the dynamic interactions between electrons and crystalline ions, which have long been overlooked within the Born-Oppenheimer approximation. Ultrafast melting before l...
Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids [0.03%]
基于二噻吩乙烯结晶固体的晶体结构景观的标量几何参数化方法的发展研究
Travis B Mitchell,Xiaotong Zhang,Ronald T Jerozal et al.
Travis B Mitchell et al.
Dithienylethenes (DTEs) are a promising class of organic photoswitches that can be used to create crystalline solids with properties controlled by light. However, the ability of DTEs to adopt multiple conformations, only one of which is pho...
Micro-structured polymer fixed targets for serial crystallography at synchrotrons and XFELs [0.03%]
同步辐射和X射线自由电子激光随机取向晶体测序的微结构聚合物固定靶技术
Melissa Carrillo,Thomas J Mason,Agnieszka Karpik et al.
Melissa Carrillo et al.
Fixed targets are a popular form of sample-delivery system used in serial crystallography at synchrotron and X-ray free-electron laser sources. They offer a wide range of sample-preparation options and are generally easy to use. The support...