QM/MM Methods for Biomolecular Systems

被引：2030
|
作者：
Senn, Hans Martin [1 ,2 ,3 ,4 ]
Thiel, Walter [4 ,5 ]
机构：
[1] Univ Dusseldorf, D-4000 Dusseldorf, Germany
[2] Univ Texas Austin, Austin, TX 78712 USA
[3] Univ Wuppertal, Wuppertal, Germany
[4] Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany
[5] Univ Calgary, Calgary, AB T2N 1N4, Canada
来源：
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2009年 / 48卷 / 07期
关键词：
enzyme catalysis; molecular simulations; QM/MM calculations; theoretical chemistry; QUANTUM-MECHANICS/MOLECULAR-MECHANICS; MOLECULAR-DYNAMICS SIMULATIONS; TRANSITION-STATE STABILIZATION; DENSITY-FUNCTIONAL THEORY; COMBINED AB-INITIO; ELECTRON CORRELATION METHODS; POLARIZABLE FORCE-FIELD; POTENTIAL-ENERGY SURFACE; COLOR-TUNING MECHANISM; CARBONIC-ANHYDRASE-II;
D O I：
10.1002/anie.200802019
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Two are better than one: Quantum mechanics/molecular mechanics (QM/MM) methods are the state-of-the-art computational technique for treating reactive and other electronic processes in biomolecular systems. This Review presents the general methodological aspects of the QM/MM approach, its use within optimization and simulation techniques, and its areas of application, always with a biomolecular focus. © 2009 Wiley-VCH Verlag GmbH & Co. KGaA.
引用
收藏
页码：1198 / 1229
页数：32
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