Dr. Guallar will be in charge of the NBD computer science besides acting as the coordinator of the scientific advisory board. He is an ICREA professor at the Barcelona Supercomputer Center since 2006, where he manages the Atomic and Electronic Protein Modeling group.
He started his professor career as an assistant professor at Washington University School of Medicine (2003-2006) after a postdoctoral research position at Columbia University (2000-2003), and a joint PhD in theoretical chemistry involving the Autonomous University of Barcelona and UC Berkeley. .His lab research is devoted to the development of computational methods for biomolecules interaction and for the prediction of chemical reactions among them. Prof Guallar has more than 120 publications in international peer-reviewed journals and has been recipient of prestigious grants such as an advanced ERC grant.
- Pushing the Limits of Computational Structure-Based Drug Design with a Cryo-EM Structure:The Ca2+ Channel α2δ-1 Subunit as a Test Case.
- Exploring binding mechanisms in nuclear hormone receptors by Monte Carlo and X-ray-derived motions C Grebner, D Lecina, V Gil, J Ulander, P Hansson, A Dellsen, C Tyrchan, Edman K, Hogner A, Guallar V. Biophysical journal 112 (6), 1147-1156 (2017)
- Adaptive simulations, towards interactive protein-ligand modelingD Lecina, JF Gilabert, V Guallar Scientific Reports 7 (1), 8466 (2017)
- Ligand binding mechanism in steroid receptors: from conserved plasticity to differential evolutionary constraints. Structure 23, 2280-2290 (2015)
- Computational Prediction of HIV-1 Resistance to Protease Inhibitors. J Chem Inf Model (2016).
- New Monte Carlo Based Technique To Study DNA–Ligand Interactions. JCTC (2015).
- Monte Carlo free ligand diffusion with Markov state model analysis [...]. JCTC (2013).
- PELE web server: atomistic study of biomolecular systems at your fingertips . Nucleic Acids Res (2013).