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

点击翻译按钮获取中文摘要

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.