The ONIOM method: its foundation and applications to metalloenzymes and photobiology
The ONIOM method: its foundation and applications to metalloenzymes and photobiology
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DOI：
10.1002/wcms.85
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发表时间：
2012-03-01
影响因子：
11.4
通讯作者：
Morokuma, Keiji
中科院分区：
文献类型：
--
作者：
Chung, Lung Wa;Hirao, Hajime;Morokuma, Keiji
ONIOM方法(ONIOM)是目前处理复杂分子体系最流行、最成功、最容易实现的混合量子力学/分子力学方法之一。混合QM/MM方法利用了QM方法的高精度和MM方法的低计算量。ONIOM方法的一个关键特征是简单的线性外推过程，这允许ONIOM方法进一步扩展到两层ONIOM(QM1：QM2)、三层ONIOM(QM1：QM2：MM)，以及原则上任何n层n级理论方法。ONIOM方法的这种分层特征在混合QM/MM方法中是独一无二的。本文综述了ONIOM方法的理论基础和最新进展。还将重点介绍它在金属酶和光生物学方面的一些最新应用。最后将讨论ONIOM在复杂系统上更逼真的模拟的发展前景。(C)2011年John Wiley&Sons，Ltd.
The ONIOM (our Own N-layer Integrated molecular Orbital molecular Mechanics) method is one of the most popular, successful, and easily-to-implement hybrid quantum mechanics/molecular mechanics (QM/MM) methods to treat complex molecular systems. Hybrid QM/MM methods take advantage of the high accuracy of QM methods and the low computational cost of MM methods. One key feature of the ONIOM method is a simple linear extrapolation procedure, which allows the ONIOM method to be further extended to two-layer ONIOM(QM1:QM2), three-layer ONIOM(QM1:QM2:MM), and, in principle, any n-layer n-level-of-theory methods. Such hierarchical features of the ONIOM method are unique among the hybrid QM/MM methods. This review article provides an overview of the theoretical foundation and recent development of the ONIOM method. Some of its recent applications to metalloenzymes and photobiology will also be highlighted. Prospective ONIOM development for more realistic simulations on the complex systems will be discussed finally. (c) 2011 John Wiley & Sons, Ltd.