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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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Detalles Bibliográficos
Autores principales:	Lee, Juyong, Miller, Benjamin T., Brooks, Bernard R.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	John Wiley and Sons Inc. 2015
Materias:	Articles
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4815317/ https://www.ncbi.nlm.nih.gov/pubmed/26189656 http://dx.doi.org/10.1002/pro.2755

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