Structural Dynamics of Biomolecules
We investigate structural dynamics and thermodynamics of biomolecules in atomistic and coarse-grained detail by combining Molecular Dynamics, Monte Carlo and enhanced path sampling techniques such as the Dominant Reaction Pathways approach. Examples include the investigation of how topologically non-trivial configurations which can be realized or avoided during the folding process and the role of mutations and the physical mechanisms driving misfolding processes. These projects are based on long-standing collaborations with several groups, in particular with those led by Prof. Wintrode at U. Maryland, Prof. A. Gersherson at U. Mass. at Armhest and Prof. Micheletti at SISSA.