Using polarizable POSSIM force field and fuzzy‐border continuum solvent model to calculate pKa shifts of protein residues
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DOI: 10.1002/jcc.24519
Abstract: 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… read more here.
Keywords: continuum solvent; pka shifts; force field; continuum ... See more keywords