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 discovery and immunology. Along 2022, particular interest has focused on: i) engineering PluriZymes (enzymes with artificially added active sites) for plastic degradation and cascade reactions, ii) developing mixed molecular modeling&machine learning approaches, iii) vaccine development for respiratori viruses and pancreas cancer, and iv) bioprospecting and engineering enzymes for industrial usage.

Selected publications

- Fernandez-Lopez L, Roda S, Gonzalez-Alfonso JL, Plou FJ, Guallar V & Ferrer M 2022, 'Design and Characterization of In-One Protease-Esterase PluriZyme', International Journal Of Molecular Sciences, 23, 21, 13337.

- Xiang R, Fernandez-Lopez L, Robles-Martín A, Ferrer M & Guallar V 2022, 'EP-Pred: A Machine Learning Tool for Bioprospecting Promiscuous Ester Hydrolases', Biomolecules, 12, 10, 1529.

- Liang JJ, Pitsillou E, Ververis K, Guallar V, Hung A & Karagiannis TC 2022, 'Investigation of small molecule inhibitors of the SARS-CoV-2 papain-like protease by all-atom microsecond modelling, PELE Monte Carlo simulations, and in vitro activity inhibition', Chemical Physics Letters, 788, 139294.

- Roda S, Fernandez-Lopez L, Benedens M, Bollinger A, Thies S, Schumacher J, Coscolín C, Kazemi M, Santiago G, Gertzen CGW, Gonzalez-Alfonso JL, Plou FJ, Jaeger KE, Smits SHJ, Ferrer M & Guallar V 2022, 'A Plurizyme with Transaminase and Hydrolase Activity Catalyzes Cascade Reactions', Angewandte Chemie-international Edition, 12, 61(37), e202207344.

- Vidal P, Martínez-Martínez M, Fernandez-Lopez L, Roda S, Méndez-García C, Golyshina OV, Guallar V, Peláez AI & Ferrer M 2022, 'Metagenomic Mining for Esterases in the Microbial Community of Los Rueldos Acid Mine Drainage Formation', Frontiers In Microbiology, 13, 868839.

- Beuming T, Martín H, Díaz-Rovira AM, Díaz L, Guallar V & Ray SS 2022, 'Are Deep Learning Structural Models Sufficiently Accurate for Free- Energy Calculations? Application of FEP plus to AlphaFold2-Predicted Structures', Journal Of Chemical Information And Modeling, 62(18(, 4351-4360.