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 Barcelona Supercomputing Center

Research interests

In the Electronic and Atomic Protein Modeling lab at BSC we are devoted to the development and application of computational algorithms in molecular modeling. Using techniques including Monte Carlo simulations on classical force fields, machine learning and mixed quantum mechanics/molecular mechanics methods, we face different biophysical and biochemical studies:

* Biochemical characterization and engineering of enzymes for industrial and biomedical applications. In this line, in 2018 we have created the first Plurizyme, an enzyme with two active sites (a natural one and an artificial one). In addition, we implemented the first in silico directed evolution code. 

* Biophysical software development for studying protein-ligand interactions. Several additions have been implemented in PELE, our protein-ligand sampling code, including: explicit waters, fragment growing, etc. Several drug design applied studies are in place, in collaboration with Nostrum Biodiscovery.  Finally, a methodology to predict antibody efficacy has been developed, in collaboration with the IrsiCaixa Institute.


Selected publications

- Iglesias J, Saen-oon S, Soliva R & Guallar V 2018, 'Computational structure-based drug design: Predicting target flexibility', Wiley Interdisciplinary Reviews-computational Molecular Science, 8, 5, e1367.

- Vazquez P, Hermosilla P, Guallar V, Estrada J & Vinacua A 2018, 'Visual Analysis of protein-ligand interactions', Computer Graphics Forum, 37, 3, 391 - 402.

- Fernandez-Fueyo E, Davo-Siguero I, Almendral D, Linde D, Baratto MC, Pogni R, Romero A, Guallar V & Martinez AT 2018, 'Description of a Non-Canonical Mn(II)-Oxidation Site in Peroxidases', Acs Catalysis, 8, 9, 8386 - 8395.

- Liu Q, Kashkooli AB, Manzano D, Pateraki I, Richard L, Kolkman P, Lucas MF, Guallar V, de Vos RCH, Franssen MCR, van der Krol A & Bouwmeester H 2018, 'Kauniolide synthase is a P450 with unusual hydroxylation and cyclization-elimination activity', Nature Communications, 9, 4657.

- Kotev M, Pascual R, Almansa C, Guallar V & Soliva R 2018, 'Pushing the Limits of Computational Structure-Based Drug Design with a Cryo-EM Structure: The Ca2+ Channel α2δ-1 Subunit as a Test Case', Journal of chemical information and modeling, 58, 8, pp 1707-1715

- Martinez-Martinez M et al 2018, 'Determination and prediction of esterase substrate promiscuity patterns', ACS Chemical Biology, 13(1):225-234.

- Santiago G, Martinez-Martinez M, Alonso S, Bargiela R, Coscolin C, Golyshin PN, Guallar V & Ferrer M2018, 'Rational Engineering of Multiple Active Sites in an Ester Hydrolase', Biochemistry, 57, 15, 2245 - 2255.

- Carro J, Amengual-Rigo P, Sancho F, Medina M, Guallar V, Ferreira P & Martinez AT 2018, 'Multiple implications of an active site phenylalanine in the catalysis of aryl-alcohol oxidase', Scientific Reports, 8, 8121.

Selected research activities

The lab is involved in numerous activities for general dissemination: such as the Catalan Science day or the BIYSC, both programms aimed at science dissemination for high school students.