Theoretical and Computational Methods for Long-Distance Electron Tunneling in Biological Systems

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In this project funded jointly by the Theoretical and Computational Chemistry Program of the Chemistry Division, the Computational Mathematics Program of the Division of Mathematical Sciences, and the Molecular Biophysics Program in the Division of Molecular and Cellular Biosciences, Stuchebrukhov will develop theoretical and computational methods to study long-distance electron tunneling in biological systems. The Tunneling Currents Method, developed earlier by Stuchebrukhov, will be further tested and applied to specific experimental systems. Among the issues this work will focus on are refining the computational approach to make it useful for calculating very small tunneling interactions and incorporating the inelastic effects that are due to protein nuclear dynamics. The work will examine a number of issues that are important to experimentalists, such as how protein dynamics affect the rates of long-distance electron transfer, whether electron-transfer pathways are real or not, and the problem of coupling proton-transfers with electron transfer steps over long distances. This project focuses on improving the accuracy of calculating electron transfer rates in biological systems, an important problem at the interface of chemistry and biology. The issues examined relate to understanding the function and dynamics of a number of important systems whose molecular structures have recently become known, such as photosynthetic reaction centers, allowing a comparison between theory and experiment. Ultimately this work is valuable in understanding how to utilize new technologies, including nanoscale science and biotechnology, as well as in training undergraduate, graduate, and postdoctoral students in the applications of theoretical and computational chemistry to important problems in contemporary science.