| 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 | 589 | 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 | 369 | 2005 |
| 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 | 200 | 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 | 167 | 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 | 163 | 1999 |
| 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 | 139 | 2004 |
| Oxidoreductases on their way to industrial biotransformations AT Martinez, FJ Ruiz-Dueñas, S Camarero, A Serrano, D Linde, H Lund, ... Biotechnology advances 35 (6), 815-831, 2017 | 124 | 2017 |
| 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 | 111 | 2006 |
| 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 | 108 | 2009 |
| 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 | 106 | 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 | 96 | 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 | 94 | 1996 |
| 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 | 87 | 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 | 82 | 2004 |
| Semiclassical molecular dynamics simulations of intramolecular proton transfer in photoexcited V Guallar, VS Batista, WH Miller The Journal of Chemical Physics 113 (21), 9510-9522, 2000 | 69 | 2000 |
| PELE web server: atomistic study of biomolecular systems at your fingertips A Madadkar-Sobhani, V Guallar Nucleic acids research 41 (W1), W322-W328, 2013 | 68 | 2013 |
| Identification of dual mTORC1 and mTORC2 inhibitors in melanoma cells: prodigiosin vs. obatoclax M Espona-Fiedler, V Soto-Cerrato, A Hosseini, JM Lizcano, V Guallar, ... Biochemical pharmacology 83 (4), 489-496, 2012 | 66 | 2012 |
| 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, 34993, 2016 | 65 | 2016 |
| 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 | 64 | 2015 |
| How iron-containing proteins control dioxygen chemistry: a detailed atomic level description via accurate quantum chemical and mixed quantum mechanics/molecular mechanics … RA Friesner, MH Baik, BF Gherman, V Guallar, M Wirstam, RB Murphy, ... Coordination Chemistry Reviews 238, 267-290, 2003 | 63 | 2003 |
