Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors. - Clauber Henrique Costa; Vinícius Bonatto; Alberto M. dos Santos; Jerônimo Lameira; Andrei Leitão; Carlos Alberto Montanari (J. Chem. Inf. Model., 2020)

Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations. - Vinícius Bonatto; Anwar Shamim; Fernanda dos R. Rocho; Andrei Leitão; F. Javier Luque; Jerônimo Lameira; Carlos Alberto Montanari (J. Chem. Inf. Model., 2021)