Final Report: Theoretical Studies on Radiation-Induced Transformations in Nucleic Acid Bases, May 1, 1993 - April 30, 1996

摘要

In the proposal we identified several elemental molecular properties related to the effects observed in genetic material exposed to ionizing irradiation, and we studied them by means of the ab-initio quantum chemistry. The chemistry of irradiation is complex and biological consequences are significant. This includes cell death, mutations, carcinogenic transformations, etc. In the proposal we theoretically modeled several elemental processes related to the radiolysis of components of the nucleic acids, i.e., the pyrimidine nucleobases cytosine, uracine and thymine. Based on the state-of-the-art ab-initio calculations, we obtained information on the structural and spectroscopic properties of transition intermediate reactants.