Collaborative Research: Designing non-autonomous molecular machines

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Revised abstract for NSF proposal ECCS-0925365?Collaborative Research: Designing non-autonomous molecular machines?PI: Nikolai Sinitsyn, New Mexico ConsortiumCo-PI: Christopher Jarzynski, University of Maryland"This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5)" There is tremendous current interest in molecular machines: nanoscale systems that carry out specific tasks of mechanical work, microscopic assembly, or information processing. Alongside rapid progress revealing the details of biological molecular machines, laboratories around the world have begun piecing together the components of artificial machines ? molecular rotors, gears, and axles, single-molecule ?walkers?, and the like. The task of designing these machines is daunting: too small to see with the naked eye, they operate in a noisy environment where our everyday intuition is not always a reliable guide. The broad aim of this research is to build theoretical and numerical tools to enable researchers to predict, tune, and optimize the response of molecular machines to external control signals. 

This research will combine two theoretical approaches that the PI and co-PI have developed, in collaboration with colleagues: a geometric theory that characterizes quasi-static response in terms of geometric quantities analogous to Berry?s phase in quantum mechanics; and a non-equilibrium framework that elucidates laws that the system obeys even when it is driven far away from thermal equilibrium. These two approaches will be combined into a unified theoretical framework, and will be used in conjunction with microscopically detailed simulations to construct accurate models of molecular machines. These models will be benchmarked and refined by application to catenanes, interlocked ring-like molecules that can be manipulated by means of laser-induced chemistry, and will be used to propose further experiments involving catenanes or similar molecular structures.