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).

New paper: Revealing of new druggable cryptic pockets in the Nsp-1 of SARS-CoV-2 and other β-coronaviruses.

To uncover this cryptic and partially hidden pocket, we carried out simulations using algorithms that we developed. These results pave the w...

Read more

New paper: Subcellular location defines GPCR signal transduction.

Unveiling the impact of subcellular location on GPCR signal transduction. Explore how opioid receptors exhibit differential signaling in the...

Read more

New Science paper: Architecture of the MKK6-p38α complex defines the basis of MAPK specificity and activation.

Mitogen-activated protein kinases (MAPKs) are a key player in cellular responses to various stimuli in eukaryotes. Signaling cascades occur ...

Read more