Rui P. P. Neves

Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms

Sérgio F. Sousa, António J. M. Ribeiro, Rui P. P. Neves et al. · Wiley Interdisciplinary Reviews Computational Molecular Science · 2016 · 206 citations · Full text

Engineering, Computational Chemistry, Enzymatic Reaction Mechanisms +23

Reaction Mechanism of the PET Degrading Enzyme PETase Studied with DFT/MM Molecular Dynamics Simulations

Carola Jerves, Rui P. P. Neves, Maria J. Ramos et al. · ACS Catalysis · 2021 · 123 citations

Engineering, Chemical Biology, Enzymatic Modification +20

Reaction Mechanism of MHETase, a PET Degrading Enzyme

Alexandre V. Pinto, Pedro Ferreira, Rui P. P. Neves et al. · ACS Catalysis · 2021 · 79 citations

Engineering, Molecular Biology, Enzymatic Modification +16

Mechanistic insights on the reduction of glutathione disulfide by protein disulfide isomerase

Rui P. P. Neves, Pedro Alexandrino Fernandes, Maria J. Ramos · Proceedings of the National Academy of Sciences · 2017 · 66 citations · Full text

Reaction Mechanism and Determinants for Efficient Catalysis by DszB, a Key Enzyme for Crude Oil Bio-desulfurization

João P. M. Sousa, Rui P. P. Neves, Sérgio F. Sousa et al. · ACS Catalysis · 2020 · 65 citations

Chemical Engineering, Engineering, Biochemistry +13