| General performance of density functionals SF Sousa, PA Fernandes, MJ Ramos The Journal of Physical Chemistry A 111 (42), 10439-10452, 2007 | 1410 | 2007 |
| Protein–ligand docking: current status and future challenges SF Sousa, PA Fernandes, MJ Ramos Proteins: structure, function, and bioinformatics 65 (1), 15-26, 2006 | 1390 | 2006 |
| 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 |
| The carboxylate shift in zinc enzymes: A computational study SF Sousa, PA Fernandes, MJ Ramos Journal of the American Chemical Society 129 (5), 1378-1385, 2007 | 164 | 2007 |
| Receptor-based virtual screening protocol for drug discovery NM Cerqueira, D Gesto, EF Oliveira, D Santos-Martins, NF Brás, ... Archives of biochemistry and biophysics 582, 56-67, 2015 | 160 | 2015 |
| Farnesyltransferase inhibitors: a detailed chemical view on an elusive biological problem SF Sousa, PA Fernandes, MJ Ramos Current medicinal chemistry 15 (15), 1478-1492, 2008 | 160 | 2008 |
| Comparing AutoDock and Vina in ligand/decoy discrimination for virtual screening TF Vieira, SF Sousa Applied Sciences 9 (21), 4538, 2019 | 133 | 2019 |
| Virtual screening in drug design and development S F Sousa, N MFSA Cerqueira, P A Fernandes, M Joao Ramos Combinatorial chemistry & high throughput screening 13 (5), 442-453, 2010 | 120 | 2010 |
| PLP-dependent enzymes as important biocatalysts for the pharmaceutical, chemical and food industries: a structural and mechanistic perspective JF Rocha, AF Pina, SF Sousa, NM Cerqueira Catalysis Science & Technology 9 (18), 4864-4876, 2019 | 94 | 2019 |
| Analysis of zinc‐ligand bond lengths in metalloproteins: trends and patterns B Tamames, SF Sousa, J Tamames, PA Fernandes, MJ Ramos Proteins: Structure, Function, and Bioinformatics 69 (3), 466-475, 2007 | 92 | 2007 |
| The buzz on insecticides: a review of uses, molecular structures, targets, adverse effects, and alternatives MF Araújo, EMS Castanheira, SF Sousa Molecules 28 (8), 3641, 2023 | 91 | 2023 |
| The Zinc proteome: a tale of stability and functionality SF Sousa, AB Lopes, PA Fernandes, MJ Ramos Dalton Transactions, 7946-7956, 2009 | 88 | 2009 |
| Computational alanine scanning mutagenesis: MM-PBSA vs TI SA Martins, MAS Perez, IS Moreira, SF Sousa, MJ Ramos, PA Fernandes Journal of chemical theory and computation 9 (3), 1311-1319, 2013 | 78 | 2013 |
| Computational enzymatic catalysis–clarifying enzymatic mechanisms with the help of computers SF Sousa, PA Fernandes, MJ Ramos Physical Chemistry Chemical Physics 14 (36), 12431-12441, 2012 | 73 | 2012 |
| Farnesyltransferase—new insights into the zinc-coordination sphere paradigm: evidence for a carboxylate-shift mechanism SF Sousa, PA Fernandes, MJ Ramos Biophysical journal 88 (1), 483-494, 2005 | 73 | 2005 |
| Modelling enzymatic mechanisms with QM/MM approaches: current status and future challenges RP Magalhães, HS Fernandes, SF Sousa Israel Journal of Chemistry 60 (7), 655-666, 2020 | 68 | 2020 |
| Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for zinc complexes SF Sousa, ES Carvalho, DM Ferreira, IS Tavares, PA Fernandes, ... Journal of computational chemistry 30 (16), 2752-2763, 2009 | 66 | 2009 |
| Study of human salivary proline-rich proteins interaction with food tannins S Soares, I García-Estévez, R Ferrer-Galego, NF Brás, E Brandão, M Silva, ... Food Chemistry 243, 175-185, 2018 | 64 | 2018 |
| An atomic-level perspective of HMG-CoA-reductase: The target enzyme to treat hypercholesterolemia DS Gesto, CMS Pereira, NMFS Cerqueira, SF Sousa Molecules 25 (17), 3891, 2020 | 62 | 2020 |
Pedro A. FernandesProfessor of Chemistry and Biochemistry, University of Porto, PortugalVerified email at fc.up.pt