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

Kathryn Thommason获得了化学学部特殊项目计划的研究计划资助，致力于开发解释电子光谱的新理论技术。本研究的长期目标是：1)开发更好的分子结构电子谱解释方法；2)预测溶液中代表多种构象的电子谱；3)建立多肽阳离子模拟所需的极化参数；4)建立预测电子能谱的超极化率参数；5)建立蛋白质阳离子模拟研究所需的距离约束参数。Thommason的研究是在一个快速发展的领域，被称为计算机辅助分子设计。这些方法对制药行业越来越重要，它们被用于优化先导候选药物，并减少药物发现的成本和开发时间。

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.