Abstract
Biomolecular machines carry out a wide range of functions, from structuring the cell to processing of genetic and sensory information. At the core of the efficient operation of the biological machinery stands the highly efficient interconversion of chemical, mechanical, electrical, and light energy. In this lecture, the speaker will characterize the molecular mechanisms underlying biomolecular energy transduction processes through equilibrium and nonequilibrium molecular simulations combined with statistical mechanical theory.
Molecular simulation and modeling make it possible to probe functional motions over a wide range of temporal and spatial scales. The speaker will describe a hybrid quantum-mechanics/molecular-mechanics (QM/MM) approach 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. On larger scales, detailed mechanistic studies of the functional motions in membrane transporters and rotary motors are made possible by equilibrium and nonequilibrium classical simulations. The combination of modeling and experiment sheds light on the molecular principles exploited in the efficient operation of the biomolecular machinery.
About the speaker
Prof Gerhard Hummer received his PhD in physics in 1992 at the University of Vienna, Austria, and the Max-Planck-Institute for Biophysical Chemistry, Germany. He joined the Los Alamos National Laboratory, as a postdoctoral fellow in 1993-1996 and became the group leader in 1996. In 1999, he moved to the US National Institutes of Health, where he became Chief of the Theoretical Biophysics Section, and Deputy Chief of the Laboratory of Chemical Physics, NIDDK. In 2013, Prof Hummer joined the Max Planck Institute of Biophysics in Frankfurt, Germany, as director of the newly formed Department of Theoretical Biophysics.
Prof Hummer’s research focuses on molecular simulations, modeling, and theory to study the structure and dynamics of biological systems at the molecular level, in an effort to elucidate their function. He currently works on molecular principles in bioenergetics, membrane transport, and membrane remodeling.
Prof Hummer was elected a Fellow of the American Physical Society (2005) and received the Raymond and Beverly Sackler International Prize in Biophysics (2010).
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