PypKa: A Flexible Python Module for Poisson-Boltzmann-Based pKa Calculations

Pedro B. P. S. Reis, Diogo Vila-Viçosa, Walter Rocchia, Miguel Machuqueiro. PypKa: A Flexible Python Module for Poisson-Boltzmann-Based pKa Calculations. Journal of Chemical Information and Computer Sciences, 60(10):4442-4448, 2020. [doi]

Abstract

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