PypKa: A Flexible Python Module for Poisson-Boltzmann-Based pKa Calculations
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DOI: 10.1021/acs.jcim.0c00718
Abstract: The protonation of titratable residues has a significant impact on the structure and function of biomolecules, influencing many physicochemical and ADME properties. Thus, the importance of the estimation of protonation free energies (pKa values) is… read more here.
Keywords: pka calculations; based pka; pypka flexible; poisson boltzmann ... See more keywords