| 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, 389-427, 2005 | 635 | 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 | 443 | 2005 |
| Oxidoreductases on their way to industrial biotransformations AT Martinez, FJ Ruiz-Duenas, S Camarero, A Serrano, D Linde, H Lund, ... Biotechnology advances 35 (6), 815-831, 2017 | 245 | 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 | 238 | 2005 |
| 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 |
| 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 | 168 | 2020 |
| 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 | 168 | 1999 |
| 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 | 143 | 2018 |
| 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 | 140 | 2004 |
| 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), 34993, 2016 | 124 | 2016 |
| 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 | 120 | 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 | 116 | 2006 |
| 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 |
| Theoretical study of molecular dynamics in model base pairs A Douhal, V Guallar, M Moreno, JM Lluch Chemical physics letters 256 (4-5), 370-376, 1996 | 101 | 1996 |
| H-Atom Transfer and Rotational Processes in the Ground and First Singlet Excited Electronic States of 2-(2 ‘-Hydroxyphenyl) oxazole Derivatives: Experimental and Theoretical … V Guallar, M Moreno, JM Lluch, F Amat-Guerri, A Douhal The Journal of Physical Chemistry 100 (51), 19789-19794, 1996 | 99 | 1996 |
| 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 | 96 | 2017 |
| 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 | 94 | 2015 |
| Dynamics of alkane hydroxylation at the non-heme diiron center in methane monooxygenase V Guallar, BF Gherman, WH Miller, SJ Lippard, RA Friesner Journal of the American Chemical Society 124 (13), 3377-3384, 2002 | 92 | 2002 |
| Computational modeling of the catalytic reaction in triosephosphate isomerase V Guallar, M Jacobson, A McDermott, RA Friesner Journal of molecular biology 337 (1), 227-239, 2004 | 91 | 2004 |
| 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 | 88 | 2021 |
