Electrical and Magnetic Interactions in Clusters and Large Molecules

团簇和大分子中的电和磁相互作用

• 批准号: 9107317
• 负责人: Clifford Dykstra
• 金额: $ 21.6万
• 依托单位: Indiana University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1991
• 资助国家: 美国
• 起止时间: 1991-06-01 至 1994-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9107317&HistoricalAwards=false
• 关键词: Electrical; Magnetic; Interactions; Clusters; Large

With this grant in the Theoretical and Computational Program of the Chemistry Division, Professor Dykstra will develop a comprehensive model suitable for the rapid evaluation of weak interaction potentials between large molecules and molecular clusters. These potentials will be employed within a molecular mechanics framework to calculate the effects of these weak interactions on intrinisic molecular properties, particularly nuclear magnetic resonance (NMR) parameters. The goal is to improve the value of certain NMR data and other spectroscopic data for structure elucidation in complex and extended molecular systems, including proteins and other biomolecules. The NMR parameters (e.g., shielding tensors, spin-spin coupling tensors, etc.) will be calculated analytically for representitive small molecules using ab-initio techniques developed by Professor Dykstra. High level electronic structure calculations will be employed to characterize local polarization response of molecules to external electrical properties, and then to evaluate the modeling of distributed electrical responses in spatially extended molecules. The treatment of polarization will be the key problem in achieving a realistic model of large systems. Ab-initio calculations will also be employed to benchmark cooperative effects, since these are important for any model applicable to large clusters. Nuclear magnetic resonance (NMR) spectroscopy is one of the most valuable tools available for the elucidation of the structures of molecules, particularly for molecules in solutions. The results of this project are expected to improve the utility of NMR and other spectroscopic data in the determination of structures of large biomolecules.

有了化学系理论和计算计划的这笔赠款，Dykstra教授将开发一个适用于快速评估大分子和分子簇之间弱相互作用势的综合模型。这些势将在分子力学框架内被用来计算这些弱相互作用对内在分子性质的影响，特别是核磁共振(核磁共振)参数。其目的是提高某些核磁共振数据和其他光谱数据的价值，用于复杂和扩展的分子系统，包括蛋白质和其他生物分子的结构阐明。核磁共振参数(如屏蔽张量、自旋-自旋耦合张量等)将使用Dykstra教授开发的从头算技术对代表性的小分子进行解析计算。高水平的电子结构计算将被用来表征分子对外部电学性质的局域极化响应，然后评估空间扩展的分子中分布电学响应的模型。极化的处理将是实现大系统的现实模型的关键问题。从头计算也将被用来对合作效应进行基准测试，因为这些计算对于适用于大型星系团的任何模型都很重要。核磁共振波谱是阐明分子结构的最有价值的工具之一，特别是对溶液中的分子。这一项目的结果有望提高核磁共振和其他光谱数据在确定大生物分子结构方面的应用。