Molecular electrostatics and pKa shifts calculations with the Generalized Born model. A tutorial through examples with Bluues2

Miguel A. Soler, Ozge Ozkilinc, Yamanappa Hunashal, Paolo Giannozzi, Gennaro Esposito, Federico Fogolari. Molecular electrostatics and pKa shifts calculations with the Generalized Born model. A tutorial through examples with Bluues2. Computer Physics Communications, 287:108716, June 2023. [doi]

Abstract

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