| 查看: 874 | 回复: 11 | ||
| 【奖励】 本帖被评价11次，作者dwma增加金币 8 个 | ||
| 当前主题已经存档。 | ||
[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. |
回复此楼» 猜你喜欢
瑞典林雪平大学范立洲课题组现招聘博士后、岗位制博士生
已经有1人回复
-
求有机合成大神指点三硫酸乙烯酯（CAS：2793408-99-6）的合成路线
已经有10人回复
-
物理化学论文润色/翻译怎么收费?
已经有250人回复
-
钯炭、铂炭、钌炭等加氢催化剂
已经有30人回复
-
AgI的FT-IR谱图
已经有1人回复
-
【急招】 北京工业大学 第二批博士申请-杰青课题组1-2名额，25日截止！！
已经有12人回复
-
1，6-己二胺甲基化合成四甲基己二胺
已经有2人回复
-
求助电子版书籍《半导体材料计算》
已经有0人回复
-
气相色谱出峰异常求助
已经有1人回复
-
E02 青C
已经有2人回复
2楼2008-08-03 22:50:56
4楼2008-08-04 10:19:55
5楼2008-08-04 11:04:29
6楼2008-08-04 15:56:57
8楼2008-08-04 18:20:54
10楼2008-08-05 09:42:42
11楼2008-08-05 15:54:28
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