ITR: Heat Transport and Chemical Reactions in Proteins and Clusters

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David Leitner of the University of Nevada Reno is supported by the Division of Chemistry under the Information Technology Research (ITR) program to carry out computational studies of thermal transport in proteins and nanoscale clusters. This work will examine central questions directed toward broader goals of describing the events that control chemical reactions in complex mesoscopic environments, in particular the role of the energy flow into and away from a reacting system. Computations exploring the role of scale and disorder in heat transport properties of proteins and simpler cluster models will be performed, with the objective of describing thermal conductivity in terms of protein components. As well, chemical reactions in clusters will be explored, focusing on trans-stilbene photoisomerization in a glassy cluster as a prototype for photochemical isomerization reactions in proteins. Research outcomes are expected to provide detailed mechanistic understanding of events that control reactions in proteins and nanoscale machines on the picosecond timescale. In the continuing technological drive towards miniaturization, much effort is directed toward fabricating small devices that draw at least part of their energy from the same organic molecules as those that power proteins in living cells. Success with such devices is hoped one day to lead to the development of molecular machines that could interact with proteins within biological cells to manufacture medicines or repair cellular damage, enabling a revolution in the health sciences. The outcomes from these computational studies of biomolecules and clusters promise insights that will be important to address critical issues surrounding the design of efficient heat dissipation capabilities for working nanoscale devices.