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Using polarizable POSSIM force field and Fuzzy-Border continuum solvent model to calculate pK(a) shifts of protein residues
Our Fuzzy-Border (FB) continuum solvent model has been extended and modified to produce hydration parameters for small molecules using POlarizable Simulations Second-order Interaction Model (POSSIM) framework with an average error of 0.136 kcal/mol. It was then used to compute pK(a) shifts for carbo...
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| Publicado no: | J Comput Chem |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5123858/ https://ncbi.nlm.nih.gov/pubmed/27785788 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24519 |
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