QM/MM: what have we learned, where are we, and where do we go from here?

被引：0
|
作者：
Hai Lin
Donald G. Truhlar
机构：
[1] University of Minnesota,Chemistry Department and Supercomputing Institute
[2] University of Colorado at Denver,Chemistry Department
来源：
Theoretical Chemistry Accounts | 2007年 / 117卷
关键词：
Boundary treatment; Combined QM/MM; Electrostatic interactions; Embedding scheme; Link atom; Multi-configuration molecular mechanics; Potential energy surfaces;
D O I：
暂无
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学科分类号：
摘要：
This paper briefly reviews the current status of the most popular methods for combined quantum mechanical/molecular mechanical (QM/MM) calculations, including their advantages and disadvantages. There is a special emphasis on very general link-atom methods and various ways to treat the charge near the boundary. Mechanical and electric embedding are contrasted. We consider methods applicable to gas-phase organic chemistry, liquid-phase organic and organometallic chemistry, biochemistry, and solid-state chemistry. Then we review some recent tests of QM/MM methods and summarize what we learn about QM/MM from these studies. We also discuss some available software. Finally, we present a few comments about future directions of research in this exciting area, where we focus on more intimate blends of QM with MM.
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