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

在这个由化学部的理论和计算化学计划，数学科学部的计算数学计划以及分子和细胞生物科学部的分子生物物理计划共同资助的项目中，Stuchebrukhov将开发理论和计算方法来研究生物系统中的长距离电子隧穿。 由Stuchebrukhov早期开发的Tunneling电流方法将进一步测试并应用于特定的实验系统。 这项工作的重点是改进计算方法，使其适用于计算非常小的隧道相互作用，并将由于蛋白质核动力学的非弹性效应。 这项工作将研究一些对实验学家很重要的问题，例如蛋白质动力学如何影响长距离电子转移的速率，电子转移途径是否是真实的，以及长距离质子转移与电子转移步骤的耦合问题。 该项目的重点是提高计算生物系统中电子转移速率的准确性，这是化学和生物学界面的一个重要问题。 研究的问题涉及到了解一些重要的系统，其分子结构最近已成为已知的功能和动力学，如光合反应中心，允许理论和实验之间的比较。 最终，这项工作是有价值的了解如何利用新技术，包括纳米科学和生物技术，以及在培训本科生，研究生和博士后学生在理论和计算化学的应用，在当代科学的重要问题。

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.