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
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.
Key wordsQM/MM, biochemistry, quantum mechanics, computer modeling