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
Annu. Rev. Phys. Chem. 56, 389-427, 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
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
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
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
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
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
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
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
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
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
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
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
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
PELE web server: atomistic study of biomolecular systems at your fingertips
A Madadkar-Sobhani, V Guallar
Nucleic acids research 41 (W1), W322-W328, 2013
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
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
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
The role of the heme propionates in heme biochemistry
V Guallar, B Olsen
Journal of inorganic biochemistry 100 (4), 755-760, 2006
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
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