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dwma

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[资源] 综述文章：QM/MM: what have we learned, where are we, and 。。。。

综述文章：
http://www.91files.com/?N5IE8B38ECN9UMHXRTN4

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

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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