| Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis RA Friesner, V Guallar Annu. Rev. Phys. Chem. 56 (1), 389-427, 2005 | 659 | 2005 |
| Importance of accurate charges in molecular docking: quantum mechanical/molecular mechanical (QM/MM) approach AE Cho, V Guallar, BJ Berne, R Friesner Journal of computational chemistry 26 (9), 915-931, 2005 | 471 | 2005 |
| Oxidoreductases on their way to industrial biotransformations AT Martínez, FJ Ruiz-Dueńas, S Camarero, A Serrano, D Linde, H Lund, ... Biotechnology advances 35 (6), 815-831, 2017 | 291 | 2017 |
| PELE: protein energy landscape exploration. A novel Monte Carlo based technique KW Borrelli, A Vitalis, R Alcantara, V Guallar Journal of chemical theory and computation 1 (6), 1304-1311, 2005 | 260 | 2005 |
| Automated design of efficient and functionally diverse enzyme repertoires O Khersonsky, R Lipsh, Z Avizemer, Y Ashani, M Goldsmith, H Leader, ... Molecular cell 72 (1), 178-186. e5, 2018 | 224 | 2018 |
| Detection of SARS-CoV-2 in a cat owned by a COVID-19− affected patient in Spain J Segalés, M Puig, J Rodon, C Avila-Nieto, J Carrillo, G Cantero, ... Proceedings of the National Academy of Sciences 117 (40), 24790-24793, 2020 | 198 | 2020 |
| Peripheral heme substituents control the hydrogen-atom abstraction chemistry in cytochromes P450 V Guallar, MH Baik, SJ Lippard, RA Friesner Proceedings of the National Academy of Sciences 100 (12), 6998-7002, 2003 | 179 | 2003 |
| Semiclassical molecular dynamics simulations of excited state double-proton transfer in 7-azaindole dimers V Guallar, VS Batista, WH Miller The Journal of chemical physics 110 (20), 9922-9936, 1999 | 169 | 1999 |
| The unravelling of the complex pattern of tyrosinase inhibition B Deri, M Kanteev, M Goldfeder, D Lecina, V Guallar, N Adir, A Fishman Scientific reports 6 (1), 1-10, 2016 | 155 | 2016 |
| Cytochrome P450CAM enzymatic catalysis cycle: a quantum mechanics/molecular mechanics study V Guallar, RA Friesner Journal of the American Chemical Society 126 (27), 8501-8508, 2004 | 142 | 2004 |
| Determinants and prediction of esterase substrate promiscuity patterns M Martínez-Martínez, C Coscolín, G Santiago, J Chow, PJ Stogios, ... ACS chemical biology 13 (1), 225-234, 2017 | 126 | 2017 |
| Raman study of mechanically induced oxygenation state transition of red blood cells using optical tweezers S Rao, Š Bálint, B Cossins, V Guallar, D Petrov Biophysical journal 96 (1), 209-216, 2009 | 124 | 2009 |
| The Effect of Heme Environment on the Hydrogen Abstraction Reaction of Camphor in P450cam Catalysis: A QM/MM Study A Altun, V Guallar, RA Friesner, S Shaik, W Thiel Journal of the American Chemical Society 128 (12), 3924-3925, 2006 | 118 | 2006 |
| Increasing redox potential, redox mediator activity, and stability in a fungal laccase by computer-guided mutagenesis and directed evolution I Mateljak, E Monza, MF Lucas, V Guallar, O Aleksejeva, R Ludwig, ... ACS Catalysis 9 (5), 4561-4572, 2019 | 112 | 2019 |
| DNA mutations induced by proton and charge transfer in the low-lying excited singlet electronic states of the DNA base pairs: A theoretical insight V Guallar, A Douhal, M Moreno, JM Lluch The Journal of Physical Chemistry A 103 (31), 6251-6256, 1999 | 111 | 1999 |
| Stable neutralizing antibody levels 6 months after mild and severe COVID-19 episodes E Pradenas, B Trinité, V Urrea, S Marfil, C Ávila-Nieto, ... Med 2 (3), 313-320. e4, 2021 | 108 | 2021 |
| Ligand binding mechanism in steroid receptors: from conserved plasticity to differential evolutionary constraints K Edman, A Hosseini, MK Bjursell, A Aagaard, L Wissler, A Gunnarsson, ... Structure 23 (12), 2280-2290, 2015 | 108 | 2015 |
| Neoantigen prediction and computational perspectives towards clinical benefit: recommendations from the ESMO Precision Medicine Working Group L De Mattos-Arruda, M Vazquez, F Finotello, R Lepore, E Porta, J Hundal, ... Annals of oncology 31 (8), 978-990, 2020 | 107 | 2020 |
| Genetically engineered proteins with two active sites for enhanced biocatalysis and synergistic chemo-and biocatalysis S Alonso, G Santiago, I Cea-Rama, L Fernandez-Lopez, C Coscolín, ... Nature Catalysis 3 (3), 319-328, 2020 | 105 | 2020 |
| SARS-CoV-2 infection elicits a rapid neutralizing antibody response that correlates with disease severity B Trinité, F Tarrés-Freixas, J Rodon, E Pradenas, V Urrea, S Marfil, ... Scientific Reports 11 (1), 2608, 2021 | 99 | 2021 |
