Víctor Guallar

Víctor Guallar

Barcelona Supercomputing Center - Centro Nacional de Supercomputación

Life & Medical Sciences

Professor Guallar performed his undergraduate at the Autonomous University of Barcelona (Spain), with a major in Chemistry, followed by a joined PhD in physical chemistry at UC Berkeley and Autonomous University of Barcelona, with Professors Josep M. Lluch, Miquel Moreno and William H Miller (November 1999 thesis defense). Afterwards, he moved for a postdoctoral research position (2000-2003) to Columbia University in New York City, under the supervision of Prof. Richard Friesner. In 2003 he got a teanured position as an assistant Professor at the Biochemistry and Molecular Biophysics department at the School of Medicine in Washington University in St. Louis. In 2006 he was appointed ICREA Research Professor in the Life Science Department at the Barcelona Supercomputing Center (BSC), were he has been developing his research group. In 2016 he co-founded Nostrum Biodiscovery, the first spin-off from the BSC.

Research interests

In the EAPM lab at BSC we are devoted to the development and application of computational algorithms in molecular modeling. Using techniques such as Monte Carlo simulations, bioinformatics, machine learning and mixed quantum mechanics/molecular mechanics methods, we face different biophysical and biochemical challenges, including characterization and engineering of enzymes for industrial and biomedical applications, software development for more efficient early stages of drug design, and neoantigen presentation prediction. Along 2020, particular interest has focused on: i) expandiong the program on PluriZyme (enzymes with artificially added active sites), ii) enhancing our PELE software (development of an user friendly platform, etc.), iii) the development of polypharmacological inhibitors for coronaviruses protases, and iv) development of NetCleave, a protease predicting bioinformatic tool.

Selected publications

– Amengual-Rigo, Pep; Carrillo, Jorge; Blanco, Julia; Guallar, Victor 2020, ‘Predicting Antibody Neutralization Efficacy in Hypermutated Epitopes Using Monte Carlo Simulations’, Polymers, 12, 10, 2392.

– Gilabert, Joan F.; Carmona, Oriol Gracia; Hogner, Anders; Guallar, Victor 2020, ‘Combining Monte Carlo and Molecular Dynamics Simulations for Enhanced Binding Free Energy Estimation through Markov State Models’, Journal Of Chemical Information And Modeling, 60, 11, 5529 – 5539.

– Alejaldre, Lorea; Lemay-St-Denis, Claudele; Perez Lopez, Carles; Sancho Jodar, Ferran; Guallar, Victor; Pelletier, Joelle N. 2020, ‘Known Evolutionary Paths Are Accessible to Engineered ss-Lactamases Having Altered Protein Motions at the Timescale of Catalytic Turnover’, Frontiers In Molecular Biosciences, 7, 599298.

– Carles Perez, Daniel Soler, Robert Soliva and Victor Guallar 2020. “FragPELE: Dynamic Ligand Growing within a Binding Site. A Novel Tool for Hit-To-Lead Drug Design“. Journal of Chemical Information and Modeling,  Vol 60, pp 1728-1736

– Alonso et al, 2020. “Genetically engineered proteins with two active sites for enhanced biocatalysis and synergistic chemo-and biocatalysis“, Nature Catalysis, vol 3, pp319-328

– Pep Amengual-Rigo, Juan Fernández-Recio and Victor Guallar 2020. “UEP: an open-source and fast classifier for predicting the impact of mutations in protein–protein complexes“, Bioinformatics, btaa708

– Javier Viña-Gonzalez, Angel T Martinez, Victor Guallar, Miguel Alcalde. 2020. ‘Sequential oxidation of 5-hydroxymethylfurfural to furan-2, 5-dicarboxylic acid by an evolved aryl-alcohol oxidase‘. Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics, vol 1868, pp 140293