Computational Molecular Design Group

Department of Biology, Chemistry, Pharmacy
Facultad de Farmacia

Our research team consists of 10-15 researchers, including post-docs PhD students and master students. We are mainly working theoretically, and our computer infrastructure allows for the calculation of extensive molecular dynamics simulations (For other methods, see research lines).

The Molecular Design Lab has a focus on in-silico prediction of biological effects of small organic molecules for drug design. Molecular modeling. Using all different kinds of available and established molecular modeling methods like docking, similarity searches, homology modeling and molecular dynamics we try to identify novel hits and optimize lead structures. – Simulations on atomistic level to fill the gap between hypothesis and experiment. – Modeling binding kinetics and dynamic effects upon protein-ligand binding. We develop methods integrating cheminformatics techniques like virtual screening with information derived from molecular dynamics simulations. This allows to understand effects where a static view on protein ligand interaction would be insufficient. -Rational design of drugs and lead structures. By carefully building interaction models we screen large databases of compounds available from our collaborators or commercial vendors to identify those molecules that show a high probability to trigger the desired biological effect.