U.S.-Poland Research on Spontaneous and Radiation Induced Tautomerism in Nucleic Acid Bases

美国-波兰关于核酸碱基自发和辐射诱导互变异构的研究

• 批准号: 9100935
• 负责人: Ludwik Adamowicz
• 金额: $ 2.64万
• 依托单位: University of Arizona
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1991
• 资助国家: 美国
• 起止时间: 1991-08-15 至 1995-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9100935&HistoricalAwards=false
• 关键词: U.S.; Poland; Research; Spontaneous; Radiation

The primary objective of this US-Poland research project between Dr. Ludwick Adamowicz of the University of Arizona and Dr. M. Nowak of the Physics Institute of the Polish Academy of Sciences is to study the tautomerism process in nucleic acid bases and their derivatives that occur spontaneously or are invoked by UV radiation. The researchers intend to continue developing ab-initio quantum chemical techniques for more accurate calculations of electronic structures and of excited electronic states. Many-body perturbation theory (MBPT) and coupled-cluster methods will be extended to study electron excitation processes and develop optimization techniques for correlation orbitals based on the Hylleraas functional. The results are expected to develop theoretical methodologies that will be combined with experimental approaches of matrix isolation spectroscopy and extend understanding of the IR spectra of a group of molecules in the gas-phase, as well as to describe the mechanism of the interaction and chemical transformation of these molecules upon UV radiation. This project in theoretical chemistry fulfills the program objective of advancing scientific knowledge by enabling leading experts in the United States and Eastern Europe to combine complementary talents and pool research resources in areas of strong mutual interest and competence.

这项美国 - 波兰大学的Ludwick Adamowicz博士与波兰科学学院物理研究所的M. Nowak博士之间的这项美国 - 波兰研究项目的主要目的是研究核酸基础中的互变异过程及其衍生物的互变异过程，这些过程会自发地发生或被UV辐射引用。 研究人员打算继续开发Ab-Initio量子化学技术，以更准确地计算电子结构和激发电子状态。 多体扰动理论（MBPT）和耦合群集方法将扩展以研究电子激发过程并开发基于Hylleraas功能的相关轨道的优化技术。 预计结果将开发理论方法，这些方法将与基质分离光谱的实验方法结合使用，并扩展了对气相中一组分子的IR光谱的理解，并描述了紫外线辐射时这些分子的相互作用和化学转化的机制。 理论化学中的这个项目实现了计划的目标，即通过使美国和东欧的主要专家能够将互补才能和汇总研究资源结合在具有强大的共同利益和能力的领域中。