Theoretical Studies of the Circular Dichroism of Peptides and Proteins

肽和蛋白质圆二色性的理论研究

• 批准号: 9632124
• 负责人: Jonathan Hirst
• 金额: $ 27万
• 依托单位: The Scripps Research Institute
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1996
• 资助国家: 美国
• 起止时间: 1996-09-01 至 1999-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9632124&HistoricalAwards=false
• 关键词: Theoretical; Studies; Circular; Dichroism; Peptides

9632124 Hirst This research will provide the theoretical underpinning for the calculation of the circular dichroism (CD) of a protein given its structure. CD is fundamentally an electronic molecular property, and so the first component of the work involves the application of state-of-the-art quantum chemistry methods to characterize the various chromophoric groups in proteins. Once these groups have been modeled, the semi-empirical matrix method for calculating the CD of proteins will be used. Dr. Hirst will use the developed methods to investigate the influences on the CD of helices. In collaboration with Professor Jeffery Kelly at Texas A & M he will investigate the CD of (-sheet peptidomimetics. CD calculations and MD simulations (from Professor Charles Brooks at The Scripps Research Institute) will be used to model the time-evolution of CD during protein folding. %%% Circular dichroism (CD) spectroscopy is a widely used probe of protein structure from early experiments to determine the handedness of (-helices to recent picosecond time-resolved CD measurements of the dissociation of carbonmonoxide from myoglobin. CD is routinely employed to study the structure, the thermodynamics and the kinetics of protein folding. Much of the theoretical basis of the CD of proteins has been established, but the relationship between CD and the detailed structure of proteins has yet to be fully understood. The results of this research, the development of theoretical methods to calculate the circular dichroism spectra of peptides and proteins from simulations, will provide the connection between the atomic-detailed structure of proteins and their CD. ***

9632124 Hirst 这项研究将为计算蛋白质结构的圆二色性 (CD) 提供理论基础。 CD 从根本上来说是一种电子分子特性，因此这项工作的第一个组成部分涉及应用最先进的量子化学方法来表征蛋白质中的各种发色基团。 一旦对这些组进行建模，将使用半经验矩阵方法来计算蛋白质的 CD。 赫斯特博士将使用开发的方法来研究对螺旋 CD 的影响。 他将与德克萨斯农工大学的 Jeffery Kelly 教授合作，研究 (-sheet 肽模拟物) 的 CD。CD 计算和 MD 模拟（来自斯克里普斯研究所的 Charles Brooks 教授）将用于模拟蛋白质折叠过程中 CD 的时间演化。%%% 圆二色性 (CD) 光谱是早期实验中广泛使用的蛋白质结构探针，用于确定蛋白质的旋向性。 （-螺旋最近对一氧化碳从肌红蛋白解离的皮秒时间分辨CD测量。CD通常用于研究蛋白质折叠的结构、热力学和动力学。蛋白质CD的许多理论基础已经建立，但CD与蛋白质详细结构之间的关系尚未完全了解。这项研究的结果，开发了 通过模拟计算肽和蛋白质圆二色光谱的理论方法将提供蛋白质的原子详细结构与其圆二色性之间的联系。 ***