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.

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 2024, particular interest has focused on: i) engineering an E. Coli bacterium for a la carte biochemistry (for plastic degradation and cascade reactions), ii) implementing active learning AI approaches for efficient virtual drug screening, iii) vaccine development through combining AI and molecular modelling