Biomolecular and Pharmaceutical Modelling

The multidisciplinary research activities of the group combine molecular simulations, structural bioinformatics, machine learning and experimental validation. The group contributed to the development of algorithms for overcoming the timescale problem in simulations, which are widely used across different fields ranging from nanotechnology to biophysics. We also developed one of the first computational approaches combining evolutionary principles with a physics-based coarse-grained model and a method to identify cryptic binding pockets. We apply these methods to study a multitude of complex biophysical phenomena, including the mode of action of cancer-causing mutations, ligand binding, receptor activation and to design new drugs.