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Computational scheme for pH‐dependent binding free energy calculation with explicit solvent

We present a computational scheme to compute the pH‐dependence of binding free energy with explicit solvent. Despite the importance of pH, the effect of pH has been generally neglected in binding free energy calculations because of a lack of accurate methods to model it. To address this limitation,...

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Detalhes bibliográficos
Publicado no:Protein Sci
Main Authors: Lee, Juyong, Miller, Benjamin T., Brooks, Bernard R.
Formato: Artigo
Idioma:Inglês
Publicado em: John Wiley and Sons Inc. 2015
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4815317/
https://ncbi.nlm.nih.gov/pubmed/26189656
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/pro.2755
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