QM/MM Methods for Biomolecular Systems

被引：2033
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.
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页码：1198 / 1229
页数：32
相关论文
共 636 条
  • [21] [Anonymous], Reviews in Computational Chemistry
  • [22] [Anonymous], ENCY COMPUTATIONAL C
  • [23] [Anonymous], COMPUT CHEM
  • [24] [Anonymous], TOP ORGANOMET CHEM
  • [25] [Anonymous], COMP CHEM SHELL
  • [26] [Anonymous], ACS S SERIES, DOI DOI 10.1021/BK-1998-0712.CH002
  • [27] [Anonymous], 2006, ANGEW CHEM-GER EDIT, DOI 10.1002/ange.200602711
  • [28] Adjusted connection atoms for combined quantum mechanical and molecular mechanical methods
    Antes, I
    Thiel, W
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (46) : 9290 - 9295
  • [29] Antes I., 1998, ACS Symp. Ser, V712, P50, DOI DOI 10.1021/BK-1998-0712.CH004
  • [30] Computational and theoretical methods to explore the relation between enzyme dynamics and catalysis
    Antoniou, Dimitri
    Basner, Jodi
    Nunez, Sara
    Schwartz, Steven D.
    [J]. CHEMICAL REVIEWS, 2006, 106 (08) : 3170 - 3187
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