Calculating Protein-Ligand Binding Affinities with MMPBSA: Method and Error Analysis

MMPBSA methods have become widely adopted in estimating protein-ligand binding affinities due to their efficiency and high correlation with experiment. Here we investigated different computational alternatives on their impact to the agreement of MMPBSA calculations with experiment. Seven receptor fa...

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Bibliographic Details
Published in:J Comput Chem
Main Authors: Wang, Changhao, Nguyen, Peter H., Pham, Kevin, Huynh, Danielle, Nancy Le, Thanh-Binh, Wang, Hongli, Ren, Pengyu, Luo, Ray
Format: Artigo
Language:Inglês
Published: 2016
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Article
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC5018451/
https://ncbi.nlm.nih.gov/pubmed/27510546
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24467
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