The Mission

Our mission is to develop and apply molecular modeling tools for the design of pharmacologically or biotechnologically active molecules.

The Strategy

The computation of complex systems is generally a long shoot. In most of our research, more than one method is needed for an accurate enough prediction. Since feeding molecular modeling programs one to another is of the most tedious and source of errors in computational chemistry, we bet in the development of novel interfaces that combined techniques together and accelerate both the readility of the user and settle novel calculations. In collaboration with the team of the UCSF Chimera package of program, we are implementing novel interface between Homology Modeling, Molecular Dynamics, QM/MM, protein-ligand docking approaches. These novel implementation are key for the exploration of wide chemical and conformational space required for design prospects.

The Systems

(Metalo)Drug Design and toxicology

We use our expertise on protein-ligand recognition processes on several biomedicinal problems. One of our particularities is to try to decode the fate of the drugs outside the standard drug-target paradigm. In particular, we are intending to decode off target interactions of anticancer compounds as well as actively work on the development of a computational framework dedicated to the prediction of the metabolism of drugs by cytochromes P450.


Artificial Enzymes

Biocatalysis aims at generating efficient, enantiospecific and environmentally friendly catalysts in order to surrogate standard organic protocols. The development of novel biocatalysts has therefore become a major focus of attention. We work on several key systems with potential applications in pharmacochemical and agrochemical industries. In particular, we work on artificla metaloenzyms obtained by the insertion of homogeneous catalysts into protein cavities (peroxidases, hydrogenases). Our work provide with important molecular knowledge (determination of the binding of the inorganic moiety, position of the substrate, determination of the transition state, comparison between enantiomeric pathways).




At the bridge between both fields previously mentioned, we recently entered in the particular areas of the recognition between metal cations and flexible ligands, more particularly natural or synthetic small size peptides (up to 20 residues). Our results are providing major molecular insights for the design novel molecular scaffold enantioselective peptides as well as contributing to the worldwide effort in the fight against AD.




Campus d'excel·lència internacional U A B