Absolute binding free energy calculations of CBClip host–guest systems in the SAMPL5 blind challenge
出版年份 2016 全文链接
标题
Absolute binding free energy calculations of CBClip host–guest systems in the SAMPL5 blind challenge
作者
关键词
Absolute binding free energy calculation, Hamiltonian replica exchange, Thermodynamic integration, Bennett’s acceptance ratio, Double decoupling scheme, Host-guest complexes, Constant-pH simulation
出版物
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume 31, Issue 1, Pages 71-85
出版商
Springer Nature
发表日期
2016-09-27
DOI
10.1007/s10822-016-9968-2
参考文献
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