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首页> 外文学位 >Computation of electron transfer in proteins: Method development and applications to cytochrome c oxidase and DNA photolyase.
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Computation of electron transfer in proteins: Method development and applications to cytochrome c oxidase and DNA photolyase.

机译：蛋白质中电子转移的计算：方法开发及其在细胞色素c氧化酶和DNA光解酶中的应用。

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In this thesis, theoretical and computational methods are presented that are being developed and used for the analysis of long-range electron transfer reactions in chemical and biological systems with complex structural organization. Applications are given for electron transfer reactions in proteins. In part I we discuss importance of electron and proton transfer reactions. In part II, we give a short introduction to the general theory of electron transfer reactions. In part III, we discuss some theoretical methods and their computational implementation for the calculation of the electronic coupling matrix element in proteins within a one-electron picture. Further, results of molecular dynamics simulations of the protein medium during the tunneling event are presented which show that the tunneling matrix element is a sensitive function of the atomic configuration of the part of the protein matrix in which tunneling currents are localized (non-Condon effects). It is shown that knowledge of electron transfer matrix element may lead to conclusions about other aspects of structure and functioning of systems in question, in our example we are able to draw conclusions about geometry of a complex system which is not known otherwise. It is also demonstrated that traditional methods of theoretical physical chemistry can be successfully combined with methods of seemingly unrelated disciplines, in our case genomics, to give better insight into complex biochemical processes. Finally, in part IV some recent theoretical developments in the theory of electron transfer are presented, while in part V efficient methods of solution of partial differential equations important for electron and proton transfer are described.
机译：本文提出了理论和计算方法，这些方法正在被开发并用于分析具有复杂结构组织的化学和生物系统中的远程电子转移反应。给出了蛋白质中电子转移反应的应用。在第一部分中，我们讨论了电子和质子转移反应的重要性。在第二部分中，我们简要介绍了电子转移反应的一般理论。在第三部分中，我们讨论了用于计算单电子图像中蛋白质中电子耦合矩阵元素的一些理论方法及其计算实现。此外，提出了在隧穿事件期间蛋白质介质的分子动力学模拟结果，这些结果表明，隧穿基质元素是局部存在隧穿电流的蛋白质基质部分的原子构型的敏感函数（非康顿效应） ）。结果表明，对电子传输矩阵元素的了解可能会得出有关所讨论系统的结构和功能的其他方面的结论，在我们的示例中，我们能够得出有关复杂系统几何结构的结论，而这是未知的。还证明了理论物理化学的传统方法可以成功地与看似无关的学科（在我们的情况下是基因组学）相结合，以更好地了解复杂的生化过程。最后，第四部分介绍了电子转移理论的一些最新理论进展，而第五部分描述了对电子和质子转移很重要的偏微分方程解的有效方法。

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