%0 Journal Article
%T DFT Study on Reaction Mechanism of DNA Base Pair with Hydroxyl Radical
%A Eisuke Shimizu
%A Ryota Hoshino
%A Kazuya Nomura
%A Victor I. Danilov
%A Noriyuki Kurita
%J Journal of Modern Physics
%P 442-451
%@ 2153-120X
%D 2013
%I Scientific Research Publishing
%R 10.4236/jmp.2013.43A062
%X <p style=\"text-align:justify;\" class=\"MsoNormal\">
	<span lang=\"EN-US\"><span style=\"font-family:Verdana;\">In order to elucidate the indirect effect by radiation on DNA base pairs, we investigate the mechanism for the attacking reaction of a hydroxyl radical (<sup>กค</sup></span><span style=\"font-family:Verdana;\">OH-radical) to the G-C and A-T base pairs, by the density functional theory (DFT) calculations. The effect of solvation on the mechanism is also revealed by performing the same DFT calculations under the continuum solvation approximation. We find the stable structures for the dehydrogenated G-C and A-T base pairs, in which the hydrogen atom of NH</span><sub><span style=\"font-family:Verdana;\">2</span></sub><span style=\"font-family:Verdana;\"> group of G or A base is abstracted by the </span><sup><span style=\"font-family:Verdana;\">กค</span></sup><span style=\"font-family:Verdana;\">OH-radical. The solvation around the base pairs stabilizes the dehydrogenated structures significantly, indicating the acceleration of the attacking reaction by </span><sup><span style=\"font-family:Verdana;\">กค</span></sup><span style=\"font-family:Verdana;\">OH-radical to the base pairs in water. Therefore, we conclude that the hydrogen atom of the NH</span><sub><span style=\"font-family:Verdana;\">2</span></sub><span style=\"font-family:Verdana;\"> group of G or A base in the G-C and A-T base pairs is </span></span><span style=\"font-family:Verdana;\" lang=\"EN-US\">the </span><span lang=\"EN-US\"><span style=\"font-family:Verdana;\">most preferably abstracted by the </span><sup><span style=\"font-family:Verdana;\">กค</span></sup><span style=\"font-family:Verdana;\">OH-radical in living cells.</span></span> 
</p>
%K Density Functional Theory
%K DNA
%K Hydroxyl Radical
%K Base Pair
%K Reaction Mechanism
%K Dehydrogenation
%U http://www.scirp.org/journal/PaperInformation.aspx?PaperID=29365