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11/10/2015 MOLIFE RESEARCH SEMINAR Dr. Gerhard Hummer

Dr. Gerhard Hummer Max Planck Institute of Biophysics, Franktfurt, Germany

Tuesday, November 10, 2015 - 13:00
Jacobs University Bremen, Lecture Hall of Research II
Molecular simulation of protein dynamics and function
We use molecular simulations to study functional protein dynamics over a broad range of time scales.  Quantum-mechanics/molecular mechanics (QM/MM) descriptions allow us to follow fast, photoexcitation-driven protein motions on the picosecond scale [1].  The resulting simulation trajectories are compared directly to femtosecond time-resolved protein crystallography experiments at X-ray free electron lasers.  To study the functional dynamics in molecular motors and pumps [2] on the nano- to millisecond time scales, we have used classical and QM/MM simulations [3-6].  In nonequilibrium simulations, we drive these biomolecular machines by applying mechanical bias and inducing redox transitions that mimic their operation in a biological setting. The simulations help elucidate the molecular mechanisms underlying the efficient energy transduction processes in FoF1-ATP synthase [3-4] and the proton pump complex I [5-6].
T.R.M. Barends et al., “Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation,” Science, in press (2015). []
M. Wikström, V. Sharma, V.R.I. Kaila, J. Hosler, G. Hummer, “New perspectives on proton pumping in cellular respiration,” Chemical Reviews 115, 2196-2221 (2015). []
K.-I. Okazaki, G. Hummer, “Elasticity, friction, and pathway of γ-subunit rotation in FoF1-ATP synthase,” Proc. Natl. Acad. Sci. U.S.A. 112, 10720-10725 (2015). []
K.-I. Okazaki, G. Hummer, “Phosphate release coupled to rotary motion of F1-ATPase,” Proc. Natl. Acad. Sci. USA 110, 16468-73 (2013).
V. Sharma, G. Belevich, A.P. Gamiz-Hernandez, T. Róga, I. Vattulainen,  M. Verkhovskaya, M. Wikström, G. Hummer, V.R.I. Kaila, “Redox-induced activation of the proton pump in the respiratory complex I”, Proc. Natl. Acad. Sci. U.S.A. 112, 11571-11576 (2015). []
V. R. I. Kaila, M. Wikström, G. Hummer, “Electrostatics, hydration, and proton transfer dynamics in the membrane domain of respiratory complex I,” Proc. Natl. Acad. Sci. USA 111, 6988–6993 (2014).

Further Info:

Speaker: Dr. Gerhard Hummer, Max Planck Institute of Biophysics, Franktfurt, Germany

Host: Prof. Dr. Ulrich Kleinekathöfer, Professor of Theoretical Physics, Focus Area: Health - Physics & Earth Sciences, Email: u.kleinekathoefer [at], Tel: +49 421 200-3523, Link to Homepage: