Theoretical pi-pi* Absorption and Circular Dichroic Spectra of Peptides

肽的理论 pi-pi* 吸收和圆二向色光谱

• 批准号: 9409434
• 负责人: Kathryn Thomasson
• 金额: $ 1.8万
• 依托单位: University of North Dakota Main Campus
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1994
• 资助国家: 美国
• 起止时间: 1994-08-01 至 1996-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9409434&HistoricalAwards=false
• 关键词: Theoretical; pi; Absorption; Circular; Dichroic

Kathryn Thommason is supported by a Research Planning Grant from the Special Projects Program of the Chemistry Division to develop new theoretical techniques for interpreting electronic spectra. The long term objectives of the research are: 1) to develop better methods for interpreting electronic spectra in terms of molecular structure; 2) to predict electronic spectra representing multiple conformations in solution; 3) to develop polarizability parameters needed for peptide-cation simulations; 4) to develop hyperpolarizability parameters for prediction of electronic spectra; and 5) to develop distance constraint parameters needed for protein-cation simulation studies. Thommason's research is in the rapidly growing area referred to as computer aided molecular design. These methodologies are becoming increasingly important to the pharmaceutical industry where they are used to optimize lead drug candidates, and reduce the cost and development time involved in drug discovery.

凯瑟琳·汤姆马森 (Kathryn Thommason) 得到了化学部特别项目计划研究计划拨款的支持，用于开发解释电子光谱的新理论技术。 研究的长期目标是：1）开发更好的方法来解释分子结构的电子光谱； 2) 预测代表溶液中多种构象的电子光谱； 3) 开发肽-阳离子模拟所需的极化参数； 4）开发用于电子光谱预测的超极化参数； 5) 开发蛋白质-阳离子模拟研究所需的距离约束参数。 托马森的研究属于快速发展的计算机辅助分子设计领域。 这些方法对于制药行业变得越来越重要，它们用于优化先导候选药物，并减少药物发现所涉及的成本和开发时间。