Association-induced conformational switching in biomolecules studied by Molecular Dynamics simulations (B02)

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Molecular Dynamics (MD) simulations allow one to study biomolecular binding and associated conformational changes at atomic resolution. We will apply MD-simulations and advanced sampling techniques to understand the molecular details of conformational switching processes on several model systems most of which are studied experimentally in the CRC1035. This will include the transition of a DNA-binding domain from a partially unfolded state to a folded state upon binding to DNA, folding transitions of disordered segments in the interleukin IL23α upon association with IL12β to form a functional IL23 complex and how post-translational modification can modulate conformational switching in GTPase proteins. Experimental structural data will help to start and guide the simulation studies.