Toward Accurate pH-Dependent Binding Constant Predictions Using Molecular Docking and Constant-pH MD Calculations.
M. Yousef, Nuno F B Oliveira, João N. M. Vitorino, Pedro BPS Reis, Piotr Drączkowski, M. Maj, K. Jóźwiak, M. Machuqueiro
Journal of chemical theory and computation | February 2025