Isomerization reaction of DNA base-pair with radical

density functional study in vacuum and in water

Abstract

Recently, the influence of radiation on human body has been recognized as a serious problem. In particular, highly-reactive radicals produced by the radiation react with DNA, resulting in a great damage on its structure and electronic properties. It is thus important to investigate the reaction mechanism of radicalsto DNA for elucidating the initial damage in DNA induced by the radiation. In the present study, we search for the stable structures and transition states of the reaction for the complexes of G-C/A-T base-pair withradicals in vacuum and in water, by the density functional theory calculations.