Computational Biology

Research line

Computational photobiology

We focus on the development and application of multiscale quantum/molecular mechanics (QM/MM) methods to study the spectroscopy and energy transfer properties of biosystems. We address problems like the mechanisms of light harvesting in photosynthesis and the interplay between spectroscopy and structure in disordered proteins and protein-ligand complexes, with application in drug design.

PI: Carles E. Curutchet. Members: Beste Ozaydin, Daniel Gonzalo.

Computational Biology and Drug Design

Our research mission is to understand molecular recognition processes and to use this knowledge to design new molecules that can be used for target validation and as starting points for drug development. The group uses a multidisciplinary approach that combines computational and experimental techniques. On the computational side, we develop new tools to increase the efficiency and performance of drug discovery. We have particular expertise in structure-based drug discovery (druggability, virtual screening, ligand optimization). On the experimental side, our expertise resides on the use of biophysical methods for the detection and quantification of protein-ligand complexes. We work on a wide breath of targets, internally and in collaborative projects. Internally, our focus is on E3 ligases, protein degradation, and their application in drug discovery, particularly through the use of PROTACs approach.

PI: Xavier Barril

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