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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,...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley and Sons Inc.
2015
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| Materias: | |
| 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 |