| OpenMM 8: molecular dynamics simulation with machine learning potentials P Eastman, R Galvelis, RP Peláez, CRA Abreu, SE Farr, E Gallicchio, ... The Journal of Physical Chemistry B 128 (1), 109-116, 2023 | 388 | 2023 |
| napari: a multi-dimensional image viewer for Python N Sofroniew, T Lambert, K Evans, J Nunez-Iglesias, G Bokota, P Winston, ... Zenodo, 2022 | 275 | 2022 |
| SARS-CoV-2 infects the human kidney and drives fibrosis in kidney organoids J Jansen, KC Reimer, JS Nagai, FS Varghese, GJ Overheul, M de Beer, ... Cell Stem Cell 29 (2), 217-231. e8, 2022 | 261 | 2022 |
| Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors ML Boby, D Fearon, M Ferla, M Filep, L Koekemoer, MC Robinson, ... Science 382 (6671), eabo7201, 2023 | 155 | 2023 |
| napari: a multi-dimensional image viewer for Python J Ahlers, DA Moré, O Amsalem, A Anderson, G Bokota, P Boone, ... Zenodo, 1-2, 2023 | 82 | 2023 |
| Prediction of the interaction of metallic moieties with proteins: An update for protein‐ligand docking techniques G Sciortino, J Rodríguez‐Guerra Pedregal, A Lledós, E Garribba, ... Journal of Computational Chemistry 39 (1), 42-51, 2018 | 75 | 2018 |
| Toward the Computational Design of Artificial Metalloenzymes: From Protein–Ligand Docking to Multiscale Approaches V Muñoz Robles, E Ortega-Carrasco, L Alonso-Cotchico, ... ACS Catalysis 5 (4), 2469-2480, 2015 | 64 | 2015 |
| GaudiMM: A modular multi‐objective platform for molecular modeling J Rodríguez‐Guerra Pedregal, G Sciortino, J Guasp, M Municoy, ... Journal of Computational Chemistry 38 (24), 2118-2126, 2017 | 55 | 2017 |
| Molecular Modeling for Artificial Metalloenzyme Design and Optimization L Alonso-Cotchico, J Rodrı́guez-Guerra, A Lledós, JD Maréchal Accounts of Chemical Research 53 (4), 896-905, 2020 | 53 | 2020 |
| Open science discovery of oral non-covalent SARS-CoV-2 main protease inhibitor therapeutics H Achdout, A Aimon, E Bar-David, H Barr, A Ben-Shmuel, J Bennett, ... BioRxiv, 2020.10. 29.339317, 2021 | 47 | 2021 |
| TeachOpenCADD-KNIME: A Teaching Platform for Computer-Aided Drug Design Using KNIME Workflows D Sydow, M Wichmann, J Rodríguez-Guerra, D Goldmann, G Landrum, ... Journal of chemical information and modeling 59 (10), 4083-4086, 2019 | 35 | 2019 |
| Elucidating the 3D structures of Al (iii)–Aβ complexes: a template free strategy based on the pre-organization hypothesis JI Mujika, J Rodríguez-Guerra Pedregal, X Lopez, JM Ugalde, ... Chemical Science 8, 5041-5049, 2017 | 34 | 2017 |
| Simple Coordination Geometry Descriptors Allow to Accurately Predict Metal-Binding Sites in Proteins G Sciortino, E Garribba, J Rodríguez-Guerra Pedregal, JD Maréchal ACS Omega 4 (2), 3726-3731, 2019 | 32 | 2019 |
| PyChimera: Use UCSF Chimera modules in any Python 2.7 project J Rodríguez-Guerra Pedregal, JD Maréchal Bioinformatics 34 (10), 1784-1785, 2018 | 32 | 2018 |
| Discovery of processive catalysis by an exo-hydrolase with a pocket-shaped active site VA Streltsov, S Luang, A Peisley, JN Varghese, JR Ketudat Cairns, S Fort, ... Nature Communications 10 (1), 2222, 2019 | 28 | 2019 |
| ESIgen: Electronic Supporting Information Generator for Computational Chemistry Publications J Rodríguez-Guerra Pedregal, P Gómez-Orellana, JD Maréchal Journal of Chemical Information and Modeling 58 (3), 561-564, 2018 | 28 | 2018 |
| Theoretical Study of Radical Inactivation, LOX Inhibition, and Iron Chelation: The Role of Ferulic Acid in Skin Protection against UVA Induced Oxidative Stress A Amić, JM Dimitrić Marković, Z Marković, D Milenković, Ž Milanović, ... Antioxidants 10 (8), 1303, 2021 | 26 | 2021 |
| GPathFinder: Identification of Ligand-Binding Pathways by a Multi-Objective Genetic Algorithm JE Sánchez-Aparicio, G Sciortino, DV Herrmannsdoerfer, PO Chueca, ... International Journal of Molecular Sciences 20 (13), 3155, 2019 | 25 | 2019 |
| TeachOpenCADD 2022: open source and FAIR Python pipelines to assist in structural bioinformatics and cheminformatics research D Sydow, J Rodríguez-Guerra, TB Kimber, D Schaller, CJ Taylor, Y Chen, ... Nucleic Acids Research 50 (W1), W753-W760, 2022 | 21 | 2022 |
| The Effect of Cofactor Binding on the Conformational Plasticity of the Biological Receptors in Artificial Metalloenzymes: The Case Study of LmrR. L Alonso-Cotchico, J Rodríguez-Guerra Pedregal, A Lledós, JD Maréchal Frontiers in Chemistry 7, 211, 2019 | 20 | 2019 |
Jean-Didier MaréchalAssociate Professor, Universitat Autònoma de BarcelonaVerified email at uab.cat
