Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host–guest binding energies
出版年份 2014 全文链接
标题
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host–guest binding energies
作者
关键词
Binding affinities, Host–guest, Free-energy perturbation, Density-functional calculations, CCSD(T), Polarisable multipole interactions
出版物
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume 28, Issue 4, Pages 375-400
出版商
Springer Nature
发表日期
2014-04-03
DOI
10.1007/s10822-014-9739-x
参考文献
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