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DFT Study on Reaction Mechanism of DNA Base Pair with Hydroxyl Radical
Journal of Modern Physics
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 ( • 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 atomdoi:10.4236/jmp.2013.43a062 fatcat:3obb2iqczjg6doaonxjpmgpw4q