| 查看: 970 | 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。 | ||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||
[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
2027春季申博自荐
已经有6人回复
-
青基的材料青椒们，可以把硕士联培生送我这里，要研二男生
已经有69人回复
-
物理化学论文润色/翻译怎么收费?
已经有213人回复
-
申博
已经有2人回复
-
【接测试】TPD-TPR、TPO、脉冲吸附、原位红外，电化学原位红外，站内联系
已经有1人回复
-
核磁分析求助
已经有5人回复
-
有偿核磁分析求助
已经有1人回复
-
2027申博自荐-木质衍生电磁波吸收材料方向
已经有6人回复
-
highscore plus3.0报错
已经有0人回复
-
澳门大学李清课题组招全奖电池材料/能源化学的博士/研究助理/博士后
已经有0人回复
很好！谢谢了！ 5楼2008-08-04 11:04:29
4楼2008-08-04 10:19:55
6楼2008-08-04 15:56:57
8楼2008-08-04 18:20:54
