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

页码：1198 / 1229

页数：32

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