期刊
JOURNAL OF CHEMICAL PHYSICS
卷 148, 期 10, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.5017136
关键词
-
资金
- National Institutes of Health [R15GM114781]
Implicit ligand theory enables noncovalent binding free energies to be calculated based on an exponential average of the binding potential of mean force ( BPMF)-the binding free energy between a flexible ligand and rigid receptor-over a precomputed ensemble of receptor configurations. In the original formalism, receptor configurations were drawn from or reweighted to the apo ensemble. Here we show that BPMFs averaged over a holo ensemble yield binding free energies relative to the reference ligand that specifies the ensemble. When using receptor snapshots from an alchemical simulation with a single ligand, the new statistical estimator outperforms the original. Published by AIP Publishing.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据