Improving relative solvation and binding free energy calculations by augmenting Thermodynamic Integration with Hamiltonian Replica Exchange

被引：0
|
作者：
Khavrutskii, Ilja [1 ]
Wallqvist, Anders [1 ]
机构：
[1] BHSAI Biotechnol HPC Software Applicat Inst, Frederick, MD USA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2011年 / 241卷
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中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
47-COMP
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页数：1
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