Protein DynamicsProtein-Protein InteractionsDrug Design

The Computational Molecular Design lab has a multidisciplinary research focus aimed at pushing the boundaries of biomolecular simulations and its integration with experimental techniques. We are particularly interested in unraveling the molecular determinants underlying the protein-protein stabilization effects exerted by some small molecules, in order to leverage them to aid in the development of novel therapeutic strategies against multiple diseases.

Current research topics:

Molecular Basis of Cooperativity in Ternary Complexes of Therapeutic Interest.

Understanding cooperativity is key to developing a framework able to predict which small molecules can trigger stabilization of protein-protein complexes. This could significantly transform current practices in medicinal chemistry and drug design. In line with the goal of the group of expanding the computational toolbox to engage challenging therapeutic targets, we aim at establishing the physicochemical principles governing this phenomenon. We will also explore ways to incorporate those insights into new computational tools to enable the identification of small molecules best suited to act as stabilizers of ternary complexes. Our model systems are E3 ligases, where we aim at the rapid identification of small molecules able to trigger selective protein degradation of different targets.

Target Characterisation for orphaned I2 ligands.

We aim at identifying putative targets for a series of compounds collectively known as I2 ligands. We combine state of the art molecular simulations with in vitro and in vivo assays, in a collaborative effort involving the Escolano, Pallàs and Curutchet groups at the Faculty of Pharmacy and Food Sciences of the University of Barcelona.