Víctor Guallar Tasies

Víctor Guallar Tasies

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. Afterwards, he moved for a postdoctoral research position (2000-2003) to Columbia University in New York City. 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.
He is the recipient of numerous prestigious grants, such as an advanced ERC, having trained 20 PhD students and published more than 200 papers.

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, bioprospecting and engineering of enzymes for industrial and biomedical applications, software development for more efficient early stages of drug discovery and immunology. Along 2023, particular interest has focused on: i) engineering PluriZymes (enzymes with artificially added active sites) for plastic degradation and cascade reactions, ii) developing a modeling platform for designing molecular glues (including ligase selection), iii) designing efficient protein language models, and iv) initial efforts towards synthetic biology with enzyme engineering

Selected publications

- Robles-Martin A, Amigot-Sanchez R, Fernandez-Lopez L, et al. 2023, 'Sub-micro- and nano-sized polyethylene terephthalate deconstruction with engineered protein nanopores', Nature Catalysis, .
- Díaz-Rovira AM, Martín H, Beuming T, Díaz L, Guallar V & Ray SS 2023, 'Are Deep Learning Structural Models Sufficiently Accurate for Virtual Screening? Application of Docking Algorithms to AlphaFold2 Predicted Structures', Journal Of Chemical Information And Modeling, 63, 6, 1668-1674.
- Perez-Lopez C, Molina A, Lozoya E, Segarra V, Municoy M & Guallar V 2023, 'Combining machine-learning and molecular-modeling methods for drug-target affinity predictions', Wiley Interdisciplinary Reviews-computational Molecular Science, 13, 4, e1653.
- Xu X, van Hengst JMA, Mao Y, et al. 2023, 'Peroxygenase-Catalysed Selective Oxidation of Silanes to Silanols', Angewandte Chemie-international Edition, 62(24):e202302844.

Selected research activities

Prof. Guallar has been awarded with the Sustainability Accesit in the Zendal 2023 prizes.