Protein Dynamics 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).

New paper on the conformational ensemble of CP29

Our paper on the mechanism of photoprotection in a light-harvesting complex is out on Nature Communications. In collaboration with the MoLECoLab, we used enhanced-sampling MD,…

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PhD and Postdoc positions available in our group

University of Geneva FACULTY OF SCIENCE School of Pharmaceutical Sciences   Research Position in Biomolecular and Pharmaceutical Simulations   Salary: about 45,000 CHF per annum for…

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New paper on the on a combined activation mechanism for the glucagon receptor

We show that the agonist stabilizes the receptor in a preactivated complex, which is then fully activated upon binding of the G protein. G. Mattedi,…

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