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On Restraints in End-Point Protein-Ligand Binding Free Energy Calculations

The impact of harmonic restraints on protein heavy atoms and ligand atoms on end-point free energy calculations is systematically characterized for 54 protein-ligand complexes. We observe that stronger restraints reduce the equilibration time and statistical inefficiency, suppress conformational sam...

詳細記述

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書誌詳細
出版年:J Comput Chem
主要な著者: Menzer, William M., Xie, Bing, Minh, David D. L.
フォーマット: Artigo
言語:Inglês
出版事項: 2019
主題:
オンライン・アクセス:https://ncbi.nlm.nih.gov/pmc/articles/PMC7311925/
https://ncbi.nlm.nih.gov/pubmed/31821590
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.26119
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