The SAMPL4 hydration challenge: evaluation of partial charge sets with explicit-water molecular dynamics simulations

标题
The SAMPL4 hydration challenge: evaluation of partial charge sets with explicit-water molecular dynamics simulations
作者
关键词
SAMPL4, Hydration, Partial charge, IPolQ, RESP, AM1-BCC, VCharge
出版物
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume 28, Issue 3, Pages 277-287
出版商
Springer Nature
发表日期
2014-01-29
DOI
10.1007/s10822-014-9714-6

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