The ONIOM method: its foundation and applications to metalloenzymes and photobiology
作者： Lung Wa Chung , Hajime Hirao , Xin Li , Keiji Morokuma
DOI: 10.1002/WCMS.85
关键词: ONIOM 、 Computational science 、 Computational chemistry 、 Molecular systems 、 Chemistry 、 Molecular orbital
摘要: The ONIOM (our Own N-layer Integrated molecular Orbital Mechanics) method is one of the most popular, successful, and easily-to-implement hybrid quantum mechanics/molecular mechanics (QM/MM) methods to treat complex systems. Hybrid QM/MM take advantage high accuracy QM low computational cost MM methods. One key feature a simple linear extrapolation procedure, which allows be further extended two-layer ONIOM(QM1:QM2), three-layer ONIOM(QM1:QM2:MM), and, in principle, any n-layer n-level-of-theory Such hierarchical features are unique among This review article provides an overview theoretical foundation recent development method. Some its applications metalloenzymes photobiology will also highlighted. Prospective for more realistic simulations on systems discussed finally. © 2011 John Wiley & Sons, Ltd.
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