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dwma

铁杆木虫 (正式写手)


[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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alwens

铁杆木虫 (正式写手)


★★★★★ 五星级,优秀推荐

谢谢分享:)
2楼2008-08-03 22:50:56
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chemhz

铁杆木虫 (正式写手)


★★★ 三星级,支持鼓励

不错的综述! 谢谢分享
4楼2008-08-04 10:19:55
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wangxl867

银虫 (小有名气)


★★★ 三星级,支持鼓励

很好!谢谢了!
5楼2008-08-04 11:04:29
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lonelystar

金虫 (正式写手)


★★★ 三星级,支持鼓励

yijingxiazaile,duoxie
6楼2008-08-04 15:56:57
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gongliang

木虫 (正式写手)


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这个一定要学习,恩
8楼2008-08-04 18:20:54
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yhw737633

金虫 (小有名气)


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谢谢分享:)
10楼2008-08-05 09:42:42
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lihb734

铁杆木虫 (职业作家)


★★★★★ 五星级,优秀推荐

很好的资源
11楼2008-08-05 15:54:28
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简单回复
sui20663楼
2008-08-03 23:50   回复  
 谢谢分享
2008-08-04 15:59   回复  
 
2008-08-05 09:29   回复  
 
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