| LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands LS Dodda, I Cabeza de Vaca, J Tirado-Rives, WL Jorgensen Nucleic acids research 45 (W1), W331-W336, 2017 | 1110 | 2017 |
| Identification of 14 known drugs as inhibitors of the main protease of SARS-CoV-2 MM Ghahremanpour, J Tirado-Rives, M Deshmukh, JA Ippolito, ... ACS medicinal chemistry letters 11 (12), 2526-2533, 2020 | 208 | 2020 |
| Enhanced Monte Carlo methods for modeling proteins including computation of absolute free energies of binding I Cabeza de Vaca, Y Qian, JZ Vilseck, J Tirado-Rives, WL Jorgensen Journal of chemical theory and computation 14 (6), 3279-3288, 2018 | 44 | 2018 |
| Tryptogalinin is a tick Kunitz serine protease inhibitor with a unique intrinsic disorder JJ Valdes, A Schwarz, I Cabeza de Vaca, E Calvo, JHF Pedra, V Guallar, ... PLoS One 8 (5), e62562, 2013 | 41 | 2013 |
| Conformational response to ligand binding in phosphomannomutase2: Insights into inborn glycosylation disorder G Andreotti, IC de Vaca, A Poziello, MC Monti, V Guallar, MV Cubellis Journal of Biological Chemistry 289 (50), 34900-34910, 2014 | 40 | 2014 |
| Porphyrin binding to Gun4 protein, facilitated by a flexible loop, controls metabolite flow through the chlorophyll biosynthetic pathway J Kopečná, IC de Vaca, NBP Adams, PA Davison, AA Brindley, CN Hunter, ... Journal of Biological Chemistry 290 (47), 28477-28488, 2015 | 31 | 2015 |
| Computation of protein–ligand binding free energies using quantum mechanical bespoke force fields DJ Cole, IC De Vaca, WL Jorgensen MedChemComm 10 (7), 1116-1120, 2019 | 27 | 2019 |
| Absolute free energy of binding calculations for macrophage migration inhibitory factor in complex with a druglike inhibitor Y Qian, I Cabeza de Vaca, JZ Vilseck, DJ Cole, J Tirado-Rives, ... The Journal of Physical Chemistry B 123 (41), 8675-8685, 2019 | 22 | 2019 |
| Direct measurement of the nanomechanical stability of a redox protein active site and its dependence upon metal binding MI Giannotti, I Cabeza de Vaca, JM Artes, F Sanz, V Guallar, P Gorostiza The Journal of Physical Chemistry B 119 (36), 12050-12058, 2015 | 19 | 2015 |
| Robust free energy perturbation protocols for creating molecules in solution I Cabeza de Vaca, R Zarzuela, J Tirado-Rives, WL Jorgensen Journal of chemical theory and computation 15 (7), 3941-3948, 2019 | 18 | 2019 |
| H‐bond network optimization in protein–protein complexes: Are all‐atom force field scores enough? D Masone, I Cabeza de Vaca, C Pons, JF Recio, V Guallar Proteins: Structure, Function, and Bioinformatics 80 (3), 818-824, 2012 | 15 | 2012 |
| Ecoupling server: A tool to compute and analyze electronic couplings I Cabeza de Vaca, S Acebes, V Guallar Journal of Computational Chemistry 37 (18), 1740-1745, 2016 | 11 | 2016 |
| Atomic level rendering of DNA-drug encounter MF Lucas, IC de Vaca, R Takahashi, J Rubio-Martinez, V Guallar Biophysical journal 106 (2), 421-429, 2014 | 11 | 2014 |
| New Monte Carlo based technique to study DNA–ligand interactions I Cabeza de Vaca, MF Lucas, V Guallar Journal of chemical theory and computation 11 (12), 5598-5605, 2015 | 10 | 2015 |
| A theoretical multiscale treatment of protein–protein electron transfer: The ferredoxin/ferredoxin-NADP+ reductase and flavodoxin/ferredoxin-NADP+ reductase systems S Saen-Oon, IC de Vaca, D Masone, M Medina, V Guallar Biochimica et Biophysica Acta (BBA)-Bioenergetics 1847 (12), 1530-1538, 2015 | 10 | 2015 |
| Mapping biophysics through enhanced Monte Carlo techniques I Cabeza de Vaca López Universitat Politècnica de Catalunya, 2015 | | 2015 |
| Protein-protein docking using geometrical arguments I Cabeza de Vaca López Universitat Politècnica de Catalunya, 2009 | | 2009 |
