A Computational and Modeling Study of the Reaction Mechanism of Staphylococcus aureus Monoglycosyltransferase Reveals New Insights on the GT51 Family of Enzymes. - Kenneth Goossens; Rui P. P. Neves; Pedro Alexandrino Fernandes; Hans De Winter (J. Chem. Inf. Model., 2020)

Role of Enzyme and Active Site Conformational Dynamics in the Catalysis by α-Amylase Explored with QM/MM Molecular Dynamics. - Rui P. P. Neves; Pedro Alexandrino Fernandes; Maria João Ramos (J. Chem. Inf. Model., 2022)

Engineering DszC Mutants from Transition State Macrodipole Considerations and Evolutionary Sequence Analysis. - Rui P. P. Neves; Maria João Ramos; Pedro Alexandrino Fernandes (J. Chem. Inf. Model., 2023)

DszA Catalyzes C-S Bond Cleavage through N5-Hydroperoxyl Formation. - Pedro Ferreira; Rui P. P. Neves; Filipa P. Miranda; Ana V. Cunha; Remco W. A. Havenith; Maria João Ramos; Pedro Alexandrino Fernandes (J. Chem. Inf. Model., 2024)