| Protein-Ligand Docking in the New Millennium–A Retrospective of 10 Years in the Field SF Sousa, AJM Ribeiro, JTS Coimbra, RPP Neves, SA Martins, N Moorthy, ... Current medicinal chemistry 20 (18), 2296-2314, 2013 | 302 | 2013 |
| Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms SF Sousa, AJM Ribeiro, RPP Neves, NF Brás, NM Cerqueira, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 7 (2), e1281, 2017 | 193 | 2017 |
| Reaction mechanism of the PET degrading enzyme PETase studied with DFT/MM molecular dynamics simulations C Jerves, RPP Neves, MJ Ramos, S da Silva, PA Fernandes ACS Catalysis 11 (18), 11626-11638, 2021 | 98 | 2021 |
| Reaction mechanism of MHETase, a PET degrading enzyme AV Pinto, P Ferreira, RPP Neves, PA Fernandes, MJ Ramos, ... ACS Catalysis 11 (16), 10416-10428, 2021 | 71 | 2021 |
| Mechanistic insights on the reduction of glutathione disulfide by protein disulfide isomerase RPP Neves, PA Fernandes, MJ Ramos Proceedings of the National Academy of Sciences 114 (24), E4724-E4733, 2017 | 66 | 2017 |
| Reaction mechanism and determinants for efficient catalysis by DszB, a key enzyme for crude oil bio-desulfurization JPM Sousa, RPP Neves, SF Sousa, MJ Ramos, PA Fernandes ACS Catalysis 10 (16), 9545-9554, 2020 | 62 | 2020 |
| Animal fatty acid synthase: a chemical nanofactory P Paiva, FE Medina, M Viegas, P Ferreira, RPP Neves, JPM Sousa, ... Chemical Reviews 121 (15), 9502-9553, 2021 | 55 | 2021 |
| Benchmarking of density functionals for the accurate description of thiol–disulfide exchange RPP Neves, PA Fernandes, AJC Varandas, MJ Ramos Journal of Chemical Theory and Computation 10 (11), 4842-4856, 2014 | 46 | 2014 |
| Parameters for molecular dynamics simulations of manganese-containing metalloproteins RPP Neves, SF Sousa, PA Fernandes, MJ Ramos Journal of Chemical Theory and Computation 9 (6), 2718-2732, 2013 | 45 | 2013 |
| QM/MM study of the reaction mechanism of the dehydratase domain from mammalian fatty acid synthase FE Medina, RPP Neves, MJ Ramos, PA Fernandes ACS Catalysis 8 (11), 10267-10278, 2018 | 42 | 2018 |
| Improving the biodesulfurization of crude oil and derivatives: a qm/mm investigation of the catalytic mechanism of NADH-FMN oxidoreductase (DszD) SF Sousa, JFM Sousa, ACC Barbosa, CE Ferreira, RPP Neves, ... The Journal of Physical Chemistry A 120 (27), 5300-5306, 2016 | 36 | 2016 |
| Unveiling the Catalytic Mechanism of NADP+-Dependent Isocitrate Dehydrogenase with QM/MM Calculations RPP Neves, PA Fernandes, MJ Ramos ACS Catalysis 6 (1), 357-368, 2016 | 34 | 2016 |
| Structural and mechanistic aspects of SS bonds in the thioredoxin-like family of proteins SF Sousa, RPP Neves, SO Waheed, PA Fernandes, MJ Ramos Biological chemistry 400 (5), 575-587, 2019 | 30 | 2019 |
| Mechanistic studies of a flavin monooxygenase: sulfur oxidation of dibenzothiophenes by DszC ACC Barbosa, RPP Neves, SF Sousa, MJ Ramos, PA Fernandes ACS Catalysis 8 (10), 9298-9311, 2018 | 26 | 2018 |
| Modeling of Human Fatty Acid Synthase and in Silico Docking of Acyl Carrier Protein Domain and Its Partner Catalytic Domains MF Viegas, RPP Neves, MJ Ramos, PA Fernandes The Journal of Physical Chemistry B 122 (1), 77-85, 2018 | 25 | 2018 |
| A QM/MM study of the reaction mechanism of human β-ketoacyl reductase FE Medina, RPP Neves, MJ Ramos, PA Fernandes Physical Chemistry Chemical Physics 19 (1), 347-355, 2017 | 23 | 2017 |
| Wiley Interdiscip SF Sousa, AJM Ribeiro, RPP Neves, NF Brás, N Cerqueira, ... Rev.: Comput. Mol. Sci 7 (2), e1281, 2017 | 22 | 2017 |
| Role of enzyme and active site conformational dynamics in the catalysis by α-amylase explored with QM/MM molecular dynamics RPP Neves, PA Fernandes, MJ Ramos Journal of Chemical Information and Modeling 62 (15), 3638-3650, 2022 | 17 | 2022 |
| How and when does an enzyme react? Unraveling α-Amylase catalytic activity with enhanced sampling techniques S Das, U Raucci, RPP Neves, MJ Ramos, M Parrinello ACS Catalysis 13 (12), 8092-8098, 2023 | 16 | 2023 |
| The bacterial 4S pathway–an economical alternative for crude oil desulphurization that r educes CO2 emissions JPM Sousa, P Ferreira, RPP Neves, MJ Ramos, PA Fernandes Green Chemistry 22 (22), 7604-7621, 2020 | 16 | 2020 |
Pedro A. FernandesProfessor of Chemistry and Biochemistry, University of Porto, PortugalVerified email at fc.up.pt
