期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 117, 期 2, 页码 185-199出版社
SPRINGER
DOI: 10.1007/s00214-006-0143-z
关键词
boundary treatment; combined QM/MM; electrostatic interactions; embedding scheme; link atom; multi-configuration molecular mechanics; potential energy surfaces
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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