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.

Research interests

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

* Biochemical characterization and engineering of enzymes.  We are developing novel computational approaches to improve enzymatic performance in industrial and biomedical applications. 

* Biophysical software development for studying protein-ligand interactions. This projects involve mainly the development of our code PELE (awarded with an ERC Advanced grant) and of different applied studies on drug design projects. 

* Efficient human-computer interplay. Using additional techniques such as visualization and user experience, we are working on designeng and developing optimal graphical user interfaces for an interactive and rich human-modeling)software) experience.

We also place emphasis on the transfer of this technology, having created the first spin-off of the Barcelona Supercomputing Center

Selected publications

- Giacobelli VG, Monza E, Lucas MF, Pezzella C, Piscitelli A, Guallar V & Sannia G 2017, 'Repurposing designed mutants: a valuable strategy for computer-aided laccase engineering the case of POXA1b', Catalysis Science & Technology, 7, 2, 515 - 523.

- Lecina D, Gilabert JF & Guallar V 2017, 'Adaptive simulations, towards interactive protein-ligand modeling', Scientific Reports, 7, 8466.

- Kotev M, Manuel-Manresa P, Hernando E, Soto-Cerrato V, Orozco M, Quesada R, Perez-Tomas R & Guallar V 2017, 'Inhibition of Human Enhancer of Zeste Homolog 2 with Tambjamine Analogs', Journal Of Chemical Information And Modeling, 57, 8, 2089 - 2098.

- Monza E, Acebes S, Lucas MF & Guallar V 2017, in 'Directed Enzyme Evolution: Advances and Applications', Alcalde M Ed., Springer International Publishing: Cham, p. 257.

- Grebner C, Lecina D, Gil V, Ulander J, Hansson P, Dellsen A, Tyrchan C, Edman K, Hogner A & Guallar V 2017, 'Exploring Binding Mechanisms in Nuclear Hormone Receptors by Monte Carlo and X-ray-derived Motions', Biophysical Journal, 112, 6, 1147 - 1156.