Research

 

How energy flows within a molecule mediates the rate at which it reacts in gas and condensed phases and in cells. We have been examining theoretically and computationally energy relaxation and transport in molecules, large and small, in a wide range of environments.  

 

We have been developing theories describing quantum mechanical energy flow in molecules and applying them to predict rates of conformational change and charge transfer reactions. This theoretical work provides a tractable approach to calculate rates of unimolecular reactions for large molecules in gas and condensed phases that goes beyond simple transition state theory predictions by incorporating contributions of intramolecular quantum energy flow and coupling to the environment.

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We are also exploring energy transport in biological molecules, including proteins, protein complexes, and thermal transport across molecular interfaces and through nanoporous materials. Energy transport through proteins and protein complexes contributes to a variety of chemical processes important to their biological function.  Moreover, an understanding of how molecular interfaces conduct heat provides useful information about thermal transport in nanoscale devices.

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Biomolecule dynamics and energy transport are intimately coupled to the solvent. We have been studying by molecular simulation dynamic coupling between proteins, surrounding water molecules and water molecules partially confined within them. Much of this work has been carried out to provide a molecular-level picture underlying terahertz spectroscopic studies of solvated proteins and saccharides, which directly probe protein-solvent interactions and dynamics.

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We are grateful to the following for current and past support of our research: