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 (1), 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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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Articles 1–20