Efficiently computing pathway free energies: New approaches based on chain-of-replica and Non-Boltzmann Bennett reweighting schemes

出版年份 2015 全文链接

标题

作者

关键词

Reaction path, Free energy, QM/MM, Potential of mean force, Bennett's acceptance ratio, BAR, Reweighting, QM-Non-Boltzmann Bennett, QM-NBB

出版物

Volume 1850, Issue 5, Pages 944-953

出版商

Elsevier BV

发表日期

2014-09-18

DOI

10.1016/j.bbagen.2014.09.016

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