Unraveling the SARS-CoV-2 Main Protease Mechanism Using Multiscale Methods [0.03%]
基于多尺度方法解开SARS-CoV-2主要蛋白酶机制
Carlos A Ramos-Guzmán,J Javier Ruiz-Pernía,Iñaki Tuñón
Carlos A Ramos-Guzmán
We present a detailed theoretical analysis of the reaction mechanism of proteolysis catalyzed by the main protease of SARS-CoV-2. Using multiscale simulation methods, we have characterized the interactions established by a peptidic substrat...
Combinatorial Approach for Exploring Conformational Space and Activation Barriers in Computer-Aided Enzyme Design [0.03%]
基于组合的方法在计算机辅助酶设计中探索构象空间和活化能障
Dibyendu Mondal,Vesselin Kolev,Arieh Warshel
Dibyendu Mondal
Computer-aided enzyme design is a field of great potential importance for biotechnological applications, medical advances, and a fundamental understanding of enzyme action. However, reaching a predictive ability in this direction is extreme...
Near-Ambient-Temperature Dehydrogenative Synthesis of the Amide Bond: Mechanistic Insight and Applications [0.03%]
近环境温度酰胺键脱氢形成反应：机制见解及应用
Sayan Kar,Yinjun Xie,Quan Quan Zhou et al.
Sayan Kar et al.
The current existing methods for the amide bond synthesis via acceptorless dehydrogenative coupling of amines and alcohols all require high reaction temperatures for effective catalysis, typically involving reflux in toluene, limiting their...
Unlocking Iminium Catalysis in Artificial Enzymes to Create a Friedel-Crafts Alkylase [0.03%]
人工酶中亚胺
Reuben B Leveson-Gower,Zhi Zhou,Ivana Drienovská et al.
Reuben B Leveson-Gower et al.
The construction and engineering of artificial enzymes consisting of abiological catalytic moieties incorporated into protein scaffolds is a promising strategy to realize non-natural mechanisms in biocatalysis. Here, we show that incorporat...
Diastereoselective sp3 C-O Bond Formation via Visible Light-Induced, Copper-Catalyzed Cross-Couplings of Glycosyl Bromides with Aliphatic Alcohols [0.03%]
基于铜催化可见光诱导的糖基溴化物与脂肪醇交叉偶联的sp3碳-氧键选择性形成反应
Fei Yu,Jalen L Dickson,Ravi S Loka et al.
Fei Yu et al.
Copper-catalyzed cross-coupling reactions have become one of the most powerful methods for generating carbon-heteroatom bonds, an important framework of many organic molecules. However, copper-catalyzed C(sp3)-O cross-coupling of alkyl hali...
Metal-Support Interactions and C1 Chemistry: Transforming Pt-CeO2 into a Highly Active and Stable Catalyst for the Conversion of Carbon Dioxide and Methane [0.03%]
金属-载体相互作用和C1化学：将Pt-CeO2转化为CO2和CH4转化的高效稳定催化剂
Feng Zhang,Ramón A Gutiérrez,Pablo G Lustemberg et al.
Feng Zhang et al.
There is an ongoing search for materials which can accomplish the activation of two dangerous greenhouse gases like carbon dioxide and methane. In the area of C1 chemistry, the reaction between CO2 and CH4 to produce syngas (CO/H2), known a...
Cayo Lee,Alina J Cook,Jonathan E Elisabeth et al.
Cayo Lee et al.
The past decade has witnessed remarkable growth of catalytic transformations in organic sulfur(VI) fluoride chemistry. This Perspective concentrates exclusively on foundational examples that utilize catalytic strategies to synthesize and re...
Selective Manganese-Catalyzed Dimerization and Cross-Coupling of Terminal Alkynes [0.03%]
末端炔烃的锰催化二聚和偶联反应
Stefan Weber,Luis F Veiros,Karl Kirchner
Stefan Weber
Herein, efficient manganese-catalyzed dimerization of terminal alkynes to afford 1,3-enynes is described. This reaction is atom economic, implementing an inexpensive, earth-abundant nonprecious metal catalyst. The precatalyst is the bench-s...
Synthetic Glycosidase Distinguishing Glycan and Glycosidic Linkage in Its Catalytic Hydrolysis [0.03%]
一种能够区分聚糖与糖苷键的合成糖苷酶及其催化水解作用
Xiaowei Li,Yan Zhao
Xiaowei Li
Selective hydrolysis of carbohydrates is vital to the processing of these molecules in biology but has rarely been achieved with synthetic catalysts. The challenge is especially difficult because the catalyst needs to distinguish the invers...
Evan P Beaumier,Meghan E McGreal,Adam R Pancoast et al.
Evan P Beaumier et al.
Simple Ti imido halide complexes such as [Br2Ti(N t Bu)py2]2 are competent catalysts for the synthesis of unsymmetrical carbodiimides via Ti-catalyzed nitrene transfer from diazenes or azides to isocyanides. Both alkyl and aryl isocyanides ...