Prediction of CB[8] host–guest binding free energies in SAMPL6 using the double-decoupling method
出版年份 2018 全文链接
标题
Prediction of CB[8] host–guest binding free energies in SAMPL6 using the double-decoupling method
作者
关键词
Binding free energy, Double-decoupling, Hamiltonian replica exchange, Bennett acceptance ratio, Umbrella sampling, Weighted histogram analysis
出版物
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume -, Issue -, Pages -
出版商
Springer Nature America, Inc
发表日期
2018-08-06
DOI
10.1007/s10822-018-0144-8
参考文献
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