Biomolecular & Pharmaceutical Modelling Group, led by Prof. Francesco Luigi Gervasio, focusses on the development of methods for biomolecular simulations with emphasis on enhanced sampling methods, as well as multiscale and coarse-grained models. The group crucially contributed to the development of methods for overcoming the timescale problem (metadynamics, parallel-tempering metadynamics, path collective variables, SWISH), which are widely used across different fields ranging from nanotechnology to biophysics.
We apply these methods to study a multitude of complex biophysical phenomena, including protein dynamics and folding, ligand binding, allosteric mechanisms, and modes of action of cancer-causing mutations. Our simulations have guided the design of several allosteric inhibitors that are now in pre-clinical development as anticancer drugs. Furthermore, we have a fruitful line of experimental research (NMR, SPR, mutagenesis) to validate the computational predictions, as well as active collaborations with pharmaceutical companies (Astra Zeneca, Evotec, Heptares, and UCB).