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BP: Fachverband Biologische Physik

BP 36: Molecular Dynamics (Focus Session)

BP 36.1: Invited Talk

Wednesday, March 9, 2016, 09:30–10:00, H43

Molecular simulation of protein dynamics and function — •Gerhard Hummer — Max Planck Institute of Biophysics, Frankfurt am Main, Germany

We use molecular simulations to study functional protein dynamics over a broad range of temporal and spatial scales. A hybrid quantum-mechanics/molecular-mechanics (QM/MM) description allows us to follow fast, photoexcitation-driven protein motions. The resulting simulation trajectories are compared directly to femtosecond time-resolved protein crystallography experiments at X-ray free electron lasers. By contrast, to study large-amplitude functional motions in molecular motors on slower timescales, we use equilibrium and nonequilibrium classical simulations. The simulations help us elucidate the mechanisms underlying the efficient operation of biomolecular machines.