Improving free energy calculations with non-Boltzmann Bennett reweighting using QM and MM

被引：0
|
作者：
Pickard, Frank [4 ]
Koenig, Gerhard [2 ]
Simmonett, Andrew [3 ]
Shao, Yihan [5 ]
Brooks, Bernard [1 ]
机构：
[1] NHLBI, NIH, Room T922,MSC 9314, Rockville, MD USA
[2] NHLBI, NIH, LCB, T-900 Suite, Rockville, MD USA
[3] NIH, Rockville, MD USA
[4] NIH, Lab Computat Biol, MSC 9314, Bethesda, MD USA
[5] Q Chem Inc, Rockville, MD USA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2016年 / 251卷
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D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
571
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页数：1
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