Mapping the Sites for Selective Oxidation of Guanines in DNA
Journal of the American Chemical Society2003Vol. 125(45), pp. 13658–13659
Citations Over TimeTop 12% of 2003 papers
K. Senthilkumar, Ferdinand C. Grozema, Célia Fonseca Guerra, F. Matthias Bickelhaupt, Laurens D. A. Siebbeles
Abstract
The effective energy of a positive charge when it is localized at a specific guanine nucleobase in DNA was calculated using density functional theory. The results demonstrate that the efficiency of a guanine to act as a hole-trap in DNA strongly depends on the nature of the flanking nucleobases. The presence of a pyrimidine base at the 3' position adjacent to a guanine significantly increases the localization energy of the positive charge. The calculated distributions of a positive charge in sequences of two or three adjacent guanines, flanked by other nucleobases, provide an explanation for experimental literature data on the site-selective oxidation of DNA.
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