His research focuses on the discovery of bioactive molecules exploiting unusual mechanisms of action through a combined use of computational and experimental techniques. His group also develops new computational tools to tackle such tough targets and strives to improve the molecular understanding of pharmacologically important biological events. Combining physical chemistry, the use of computers and an intimate knowledge of the molecular processes that govern life, it is becoming possible to rationalize and expedite the discovery of new drugs. In our group we are developing new computational tools to be used in rational drug design and, at the same time, we collaborate with experimentalists to help discover and optimize molecules that may become drugs in the future.

• Discovery of bioactive molecules to validate new therapeutic targets
• Methodological developments in structure-based drug discovery (e.g. Druggability, MDmix, Docking)
• Understanding the physico-chemical basis of molecular recognition (e.g. Drug Binding Kinetics)
• Integration of computational and experimental methods for drug design
• Protein flexibility and allosterism