CHARMM-GUI Free Energy Calculator for Absolute and Relative Ligand Solvation and Binding Free Energy Simulations

Alchemical free energy simulations have long been utilized to predict free energy changes for binding affinity and solubility of small molecules. However, while the theoretical foundation of these methods is well established, seamlessly handling many of the practical aspects regarding the preparatio...

詳細記述

保存先:
書誌詳細
出版年:J Chem Theory Comput
主要な著者: Kim, Seonghoon, Oshima, Hiraku, Zhang, Han, Kern, Nathan R., Re, Suyong, Lee, Jumin, Roux, Benoît, Sugita, Yuji, Jiang, Wei, Im, Wonpil
フォーマット: Artigo
言語:Inglês
出版事項: 2020
主題:
Article
オンライン･アクセス:https://ncbi.nlm.nih.gov/pmc/articles/PMC7658063/
https://ncbi.nlm.nih.gov/pubmed/33112150
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00884
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