An MM and QM Study of Biomimetic Catalysis of Diels-Alder Reactions Using Cyclodextrins [0.03%]
环糊精催化二烯反应的生物模拟及MM和QM研究
Wei Chen,Lipeng Sun,Zhiye Tang et al.
Wei Chen et al.
We performed a computational investigation of the mechanism by which cyclodextrins (CDs) catalyze Diels-Alder reactions between 9-anthracenemethanol and N-cyclohexylmaleimide. Hydrogen bonds (Hbonds) between N-cyclohexylmaleimide and the hy...
Role of Conformational Motions in Enzyme Function: Selected Methodologies and Case Studies [0.03%]
构象运动在酶功能中的作用：选定的方法和案例研究
Chitra Narayanan,David N Bernard,Nicolas Doucet
Chitra Narayanan
It is now common knowledge that enzymes are mobile entities relying on complex atomic-scale dynamics and coordinated conformational events for proper ligand recognition and catalysis. However, the exact role of protein dynamics in enzyme fu...
Investigation of Structural Dynamics of Enzymes and Protonation States of Substrates Using Computational Tools [0.03%]
利用计算工具研究酶的结构动力学及底物质子化态
Chia-En A Chang,Yu-Ming M Huang,Leonard J Mueller et al.
Chia-En A Chang et al.
This review discusses the use of molecular modeling tools, together with existing experimental findings, to provide a complete atomic-level description of enzyme dynamics and function. We focus on functionally relevant conformational dynami...