Choreoisosteres: Pseudoatom Variation in Macrocyclic Hinges Conserves Structure and Dynamics [0.03%]
巧变体：宏环铰链中的伪原子变化保持了结构和动力学特性
Alexander J Menke,Joseph H Reibenspies,Casey J Patterson-Gardner et al.
Alexander J Menke et al.
Differing in pseudoatom, three macrocycles with isosteric substitutions (geminal dimethyl, cyclopropyl, cyclobutyl) can be described as choreoisosteres. Under ambient conditions, they share a dynamic hinge-like motion that can be described ...
Kamila Závacká,Ľubica Vetráková,Johannes Bachler et al.
Kamila Závacká et al.
In this work, we focus on the low-temperature behavior of concentrated aqueous solutions of cesium chloride and discover two hydrates of CsCl. We employ four different methods, namely, (i) simple cooling at rates between 0.5 and 80 K s-1, (...
Understanding Ion Transport in Alkyl Dicarbonates: An Experimental and Computational Study [0.03%]
烷基二碳酸酯中离子传输的理解：实验和计算研究
Samuel Emilsson,Marcelo Albuquerque,Pernilla Öberg et al.
Samuel Emilsson et al.
In an effort to improve safety and cycling stability of liquid electrolytes, the use of dicarbonates has been explored. In this study, four dicarbonate structures with varying end groups and spacers are investigated. The effect of these str...
Is the Future of Materials Amorphous? Challenges and Opportunities in Simulations of Amorphous Materials [0.03%]
材料的未来是非晶的吗？非晶材料模拟面临的挑战与机遇
Ata Madanchi,Emna Azek,Karim Zongo et al.
Ata Madanchi et al.
Amorphous solids form an enormous and underutilized class of materials. In order to drive the discovery of new useful amorphous materials further we need to achieve a closer convergence between computational and experimental methods. In thi...
Design Criteria for Active and Selective Catalysts in the Nitrogen Oxidation Reaction [0.03%]
氮氧化反应活性高选择性强催化剂的设计标准
Muhammad Usama,Samad Razzaq,Kai S Exner
Muhammad Usama
The direct conversion of dinitrogen to nitrate is a dream reaction to combine the Haber-Bosch and Ostwald processes as well as steam reforming using electrochemistry in a single process. Regrettably, the corresponding nitrogen oxidation (NO...
Redox-Gated Optical Modulation of Coumarin-Triphenyliminophosphorane Fluorophores [0.03%]
基于氧化还原态调控的香豆素-三苯基亚氨基磷烧荧光团光学性质研究
Wei-Chu Huang,Yi-Yin Lu,Shiao-Chen Huang et al.
Wei-Chu Huang et al.
Novel coumarin-triphenyliminophosphorane (TPIPP) fluorophores, synthesized via a nonhydrolytic Staudinger reaction, exhibit remarkable redox-responsive optical properties. Upon chemical and electrochemical oxidation, these compounds display...
An Unexpected Water Channel in the Light-Harvesting Complex of a Diatom: Implications for the Switch between Light Harvesting and Photoprotection [0.03%]
一种意想不到的集光复合物水通道：从光能捕获到光保护机制转换的意义
Vangelis Daskalakis,Sayan Maity,Ulrich Kleinekathöfer
Vangelis Daskalakis
Many important processes in cells depend on the transfer of protons through water wires embedded in transmembrane proteins. Herein, we have performed more than 55 μs all-atom simulations of the light-harvesting complex of a diatom, i.e., t...
Tanja Cuk,Jin Z Zhang,Gemma Solomon
Tanja Cuk
Exploring the Capability of Mechanically Interlocked Molecules in Anion Recognition: A Computational Insight [0.03%]
计算研究机械互锁分子的阴离子识别能力
Fábio J Amorim,Giovanni F Caramori
Fábio J Amorim
The present study elucidated the role of both hydrogen and halogen bonds, from an electronic structure perspective, in the anion recognition process by the [2]catenane (1) containing a moiety with hydrogen bond donors entangled with another...
Structure Characterization of a Disordered Peptide Using In-Droplet Hydrogen/Deuterium Exchange Mass Spectrometry and Molecular Dynamics [0.03%]
滴中氢氘交换质谱法和分子动力学研究无序肽的结构特征
Mohammad A Rahman,Mst Nigar Sultana,Daud Sharif et al.
Mohammad A Rahman et al.
In-droplet hydrogen/deuterium exchange (HDX)-mass spectrometry (MS) experiments have been conducted for peptides of highly varied conformational type. A new model is presented that combines the use of protection factors (PF) from molecular ...