Integrative Structural Biology

Our research is focused on enabling the atomistic characterisation of bio-molecular processes by means of a combination of experimental data and physicochemical knowledge. We use and develop state-of-the-art techniques for molecular simulations: inferential approaches for the integration of experimental data in molecular simulations; enhanced sampling techniques for accurate free-energy studies; implicit solvent, coarse grained and simplified models for the study of large and or heterogeneous systems.

We are interested in understanding how the conformational dynamics of biological molecules can modulate biological processes, in particular we are interested in characterising dynamic processes like the conformational disorder of intrinsically disordered proteins and its role in protein function and disfunction; the mechanisms underlying conformational changes and their role in signalling processes; the mechanisms of  protein folding and misfolding and their link with protein degradation and aggregation and the mechanisms of protein-RNA recognition and interaction. By using computer modelling we aim at finding basic rules for these mechanisms and use them to design and propose experiments to modulate specific biological processes.

The group is part of the Bavarian NMR Center.

The conformational space of a disordered protein (JACS 2014)
The words space of our research