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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 2021, particular interest has focused on: i) expanding the program on PluriZyme (enzymes with artificially added active sites), ii) enhancing our PELE software (development of an user friendly platform, etc.) and developing mixed molecular modeling&machine learning approaches, iii) the development of polypharmacological inhibitors for coronaviruses protases, and iv) developing novel approaches for modeling target protein degradation.

Selected publications

– Rodriguez, Carlos F.; Escudero-Bravo, Paloma; Diaz, Lucia; Bartoccioni, Paola; Garcia-Martin, Carmen; Gilabert, Joan G.; Boskovic, Jasminka; Guallar, Victor; Errasti-Murugarren, Ekaitz; Llorca, Oscar; Palacin, Manuel 2021, ‘Structural basis for substrate specificity of heteromeric transporters of neutral amino acids’, Proceedings Of The National Academy Of Sciences Of The United States Of America, 118, 49, e2113573118.

– Martí Municoy, Alejandro González-Benjumea, Juan Carro, Carmen Aranda, Dolores Linde, Chantal Renau-Mínguez, René Ullrich, Martin Hofrichter, Victor Guallar, Ana Gutiérrez, Angel T Martínez, 2020. “Fatty-Acid Oxygenation by Fungal Peroxygenases: From Computational Simulations to Preparative Regio-and Stereoselective EpoxidationACS Catalysis, vol 10, 13584-13595

– Roda, Sergi; Fernandez-Lopez, Laura; Canadas, Ruben; Santiago, Gerard; Ferrer, Manuel; Guallar, Victor 2021, ‘Computationally Driven Rational Design of Substrate Promiscuity on Serine Ester Hydrolases’, Acs Catalysis, 11, 6, 3590 – 3601.

– Rodon, Jordi; Munoz-Basagoiti, Jordana; Perez-Zsolt, Daniel; Noguera-Julian, Marc; Paredes, Roger; Mateu, Lourdes; Quinones, Carles; Perez, Carles; Erkizia, Itziar; Blanco, Ignacio; Valencia, Alfonso; Guallar, Victor; Carrillo, Jorge; Blanco, Julia; Segales, Joaquim; Clotet, Bonaventura; Vergara-Alert, Julia; Izquierdo-Useros, Nuria 2021, ‘Identification of Plitidepsin as Potent Inhibitor of SARS-CoV-2-Induced Cytopathic Effect After a Drug Repurposing Screen’, Frontiers In Pharmacology, 12, 646676.

– Amengual-Rigo, Pep; Fernandez-Recio, Juan; Guallar, Victor 2021, ‘UEP: an open-source and fast classifier for predicting the impact of mutations in protein-protein complexes’, Bioinformatics, 37, 3, 334 – 341.

– Amengual-Rigo, Pep; Guallar, Victor 2021, ‘NetCleave: an open-source algorithm for predicting C-terminal antigen processing for MHC-I and MHC-II’, Scientific Reports, 11, 1, 13126.

ICREA Memoir 2021