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Victor Guallar
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Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis
RA Friesner, V Guallar
Annual Review of Physical Chemistry 56, 389, 2005
6252005
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
4322005
Oxidoreductases on their way to industrial biotransformations
AT Martínez, FJ Ruiz-Dueñas, S Camarero, A Serrano, D Linde, H Lund, ...
Biotechnology advances 35 (6), 815-831, 2017
2272017
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
2202005
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
1772003
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
1661999
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
1452020
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
1412004
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
1182009
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
1162016
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
1152006
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
1132018
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
1041999
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
1011996
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
941996
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
922002
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
902004
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
882017
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
882015
Basidiomycete DyPs: Genomic diversity, structural–functional aspects, reaction mechanism and environmental significance
D Linde, FJ Ruiz-Dueñas, E Fernández-Fueyo, V Guallar, KE Hammel, ...
Archives of biochemistry and biophysics 574, 66-74, 2015
852015
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