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 2019, particular interest has focused on: i) developing the first PluriZyme with two activities, providing complex cascade reactions in a single enzyme, ii) enhancing our software PELE with a fragment builder and a Markov State Model modules, and iii) the development of NOAH (Neoantigen Optimization AlgoritHm), the first bioinformatics procedure for neoantigen selection that correlates with an  immunogenic response.

Selected publications

– Gilabert JF et al. 2019, ‘Monte Carlo Techniques for Drug Design: The Success Case of PELE’, Biomolecular Simulations In Structure-based Drug Discovery, 87-103.

– de Salas F et al. 2019, ‘Engineering of a fungal laccase to develop a robust, versatile and highly-expressed biocatalyst for sustainable chemistry’, Green Chemistry, 21: 5374-5385.

– Saen-Oon S et al. 2019, ‘Atomistic simulations shed new light on the activation mechanisms of ROR gamma and classify it as Type III nuclear hormone receptor regarding ligand-binding paths’, Scientific Reports, 9:17249.

– Gilabert JF et al., Guallar V 2019, ‘PELE-MSM: A Monte Carlo Based Protocol for the Estimation of Absolute Binding Free Energies’, J Chem Theory Comput, 15: 6243-6253.

– Aranda C et al. 2019, ‘Selective synthesis of 4-hydroxyisophorone and 4-ketoisophorone by fungal peroxygenases’, Catalysis Science & Technology, 9: 1398-1405.

– Serrano A et al. 2019, ‘Switching the substrate preference of fungal aryl-alcohol oxidase: towards stereoselective oxidation of secondary benzyl alcohols’, Catalysis Science & Technology, 9: 833-841.

– Mateljak I et al. 2019, ‘Increasing Redox Potential, Redox Mediator Activity, and Stability in a Fungal Laccase by Computer-Guided Mutagenesis and Directed Evolution’, Acs Catalysis, 9; 4561-4572.

– Vina-Gonzalez J et al. 2019, ‘Structure-Guided Evolution of AAO from Pleurotus eryngii for the Selective Oxidation of Secondary Benzyl Alcohols’, Advanced Synthesis & Catalysis, 361: 2514-2525

– Carro J et al. 2019, ‘Modulating Fatty Acid Epoxidation vs Hydroxylation in a Fungal Peroxygenase’, Acs Catalysis, 9: 6234-6242.

Selected research activities

We are actively involved in science dissemination, organizing a module of the Barcelona International Youth Science Challenge and participating in “Dia de la Ciència a les Escoles”.

As for transfer of technology, we filed our first molecule patent at NBD and reached an agreement for a second spin-off for neoantigen prediction with IrsiCaixa.