Our lab is focused on understanding the dynamic-structure-activity relationships between small organic molecules or peptides with biomacromolecular targets mainly to be applied in Drug Design.

Our aims are to disclose the allosteric network communications, understand selective activation exerted by modulators towards specific isoforms, study of radical chemical reactions and self-aggregation processes in order to design novel therapeutic strategies or bioactive compounds. This is achieved by utilizing a wide array of computational techniques involving QM and QM/MM methods, classical molecular dynamics simulations or alchemical and enhanced sampling techniques. Additionally, we are developing new computational tools for improving pharmacokinetic profiles.

All these projects are carried out thanks to ours established collaborations with other academic research groups and technology-transfer contracts with industry.