An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge
出版年份 2018 全文链接
标题
An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge
作者
关键词
-
出版物
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume 32, Issue 10, Pages 1191-1201
出版商
Springer Nature America, Inc
发表日期
2018-10-01
DOI
10.1007/s10822-018-0167-1
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