TCBG Seminar

Mechanochemical Coupling in "Molecular Machines" - Insights from Molecular Simulations at Multiple Scales

Professor Qiang Cui
Department of Chemistry
University of Wisconsin
Madison, WI

Monday, November 27, 2006
3:00 pm (CT)
3269 Beckman Institute


Proton pumps and molecular motors are fascinating “vectorial machines” in biology that convert energy between different forms with high efficiency. Recent advances in experimental characterization of these systems have provided excellent background and impetus for carrying out detailed theoretical and computational analyses, such that the underlying mechanisms and governing physicochemical principles for these unique biological systems can be understood in energetic and structural terms. In this seminar, I’ll discuss our efforts in developing and applying effective molecular simulation methods towards the long-term goal of understanding proton pumps and molecular motors. Specifically, in the case of myosin, a classical molecular motor, combined results from a range of theoretical and computational analyses have helped establish an energetics and structure based framework for understanding mechanochemical coupling, which explains in detail how the hydrolysis of ATP is tightly coupled to the dramatic swing of the lever arm more than 40 Å away.

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