Energy Transfer in Complex Molecules

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Professor David Leitner of the University of Nevada, Reno, is supported by the Chemical Theory, Models and Computational Methods Program to explore understanding how structure and changes (dynamics) in proteins are related to their function in cells. This project is a theoretical and computational study, involving a collaboration with experimentalists, that explores connections between dynamics of proteins and how they transport energy. Proteins are large, complex molecules that undergo structural changes when energy and heat move through them. This research span a range of disciplines in physical and biological sciences and engineering, and will contribute to the design of nanoscale devices useful in technology, where thermal management remains a critical problem. The research team brings together scientists working in the areas of study through the organization of symposia and meetings, as well as outreach activities with high school students in the Reno area and mentoring undergraduate students in research. Computer programs developed to achieve the aims of research are available on the group's website.The research addresses how molecular composition, structure and dynamics mediate energy transfer between different chemical groups of a molecule using newly developed theoretical and computational methods. The project explores the relation between energy transfer in macromolecules, primarily proteins, and their equilibrium dynamics and thermodynamics. In addition to providing insight into protein function, an important goal is the interpretation of energy transfer measurements in biological molecules on ultrafast time scales, and how those measurements inform us about the molecular dynamics and thermodynamic properties. The aims of this proposal include the exploration of relations between energy transfer between chemical groups and their equilibrium dynamics and thermodynamics, the identification of chemical groups that facilitate thermal rectification, and the design of labels for use in time resolvedvibrational spectroscopy of biological molecules.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.