Biomolecular & Pharmaceutical Modelling



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, and their application in drug discovery and biophysics. The group developed methods for overcoming the timescale problem (metadynamics, parallel-tempering metadynamics, path collective variables, SWISH, OneOPES, SWISH-X), which are widely used across different fields ranging from biophysics and drug discovery to nanotechnology. 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. 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).