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A Divide and Conquer Approach to the Response Properties of Biomolecules: Electron Transfer Reactions, Raman Spectroscopy, and Spectroscopic Probes of Chirality

生物分子响应特性的分而治之的方法：电子转移反应、拉曼光谱和手性光谱探针

基本信息

批准号：
9727657
负责人：
David Beratan
金额：
$ 29.3万
依托单位：
University of Pittsburgh
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
1998
资助国家：
美国
起止时间：
1998-03-01 至 2001-10-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=9727657&HistoricalAwards=false
关键词：
Divide Conquer Approach Response Properties

项目摘要

David Beratan is supported by a grant from the Theoretical and Computational Chemistry Program to study response properties of biomolecules including electron transfer reactions and Raman spectroscopic probes of chirality. The goal of the proposed work is to develop a general new tool that will enable the theoretical exploration of biochemical structure-function and reactivity relations by exploiting the local nature of chemical interactions. An ab initio divide-and-conquer method is proposed, tailored to describe the electronic and vibronic response properties of macromolecules. The methods will be developed in such a way that they can be used to: 1) establish a link between 3D structure and electron transfer rates in proteins and DNA; 2) assist in relating molecular structure to chiroptical properties critical for drug discovery and protein structure determination, and 3) expand the structure-property interpretations of proteins available via Raman spectroscopy. The actual implementation of this strategy involves the use of an effective Hamiltonian, and Greens function theory to determine the relevant response function. A quantitative molecular-level description of biological function will arise from a detailed description of macromolecular electronic and vibronic structure. Yet, reliable electronic structure calculations are possible on systems of only modest size. Beratan's research program will enable the theoretical exploration of biochemical structure-function and reactivity relations at the molecular level for macromolecular systems of biological interest.

大卫贝拉坦是由一个赠款的理论和计算化学程序，研究响应特性的包括电子转移反应和拉曼的生物分子手性的光谱探针。拟议工作的目标是开发一种通用的新工具，生物化学的结构-功能和反应性关系，化学相互作用的局部性质。从头算分治法提出，定制来描述大分子的电子和振动响应特性。的将以这样一种方式开发方法，即它们可以用于：1）在三维结构和电子转移速率之间建立联系，蛋白质和DNA; 2）协助分子结构与手性光学性质对药物发现和蛋白质结构至关重要确定，和3）扩展的结构性质的解释，通过拉曼光谱学可获得的蛋白质。的实际执行这一策略涉及使用有效的哈密尔顿算子，函数理论来确定相关的响应函数。生物功能的定量分子水平描述将从大分子电子和电子振动结构然而，可靠的电子结构计算是在只有中等规模的系统上可能。 Beratan的研究计划将使生物化学结构-功能的理论探索成为可能，反应性关系在分子水平上的大分子系统，生物兴趣。