The Protein Dynamics, Drug Design and Allosterism group led by Dr. Estarellas is focused on understanding how the conformational dynamics of biomacromolecules affect the molecular recognition of small bioactive compounds, and could alter the structure-activity relationships.

We are mainly interested in the development of new therapeutic strategies towards cardiometabolic diseases (CVDs) and related risk factors as type 2 diabetes and obesity.

To tackle our objective, we apply several computational tools like molecular dynamics simulations or enhanced sampling techniques to study the structural plasticity, while using QM and QM/MM methods to assess the reaction mechanisms of our target enzymes.