Accurate Three States Model for Amino Acids with Two Chemically Coupled Titrating Sites in Explicit Solvent Atomistic Constant pH Simulations and pK(a) Calculations.
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DOI: 10.1021/acs.jctc.6b00807
Abstract: Correct protonation of titratable groups in biomolecules is crucial for their accurate description by molecular dynamics simulations. In the context of constant pH simulations, an additional protonation degree of freedom is introduced for each titratable… read more here.
Keywords: chemically coupled; three states; states model; constant simulations ... See more keywords