8-Oxoguanine (8-oxoG) is the most common form of oxidative DNA damage found in human cells.When DNA polymerases encounter 8-oxoG, they frequently misincorporate adenine in preference to cytosine, leading to G:C -> T:A transversion mutation which is commonly found in age-related diseases and human cancers. How DNA repair enzymes recognize 8-oxoG lesions within the entire genome is a long-standing question. Recent experiment by Markus et al. [1] suggests that electronic property of 8-oxoG might play a role in the mechanism of locating damage. In this talk we discuss the electronic structure and charge transfer characteristics of dsDNA sequence with 8-oxoG:C and 8-oxoG:A base pairs compared to the one with regular base pairs (G:C). We fully consider the effect of solvent environment and structural fluctuations [2] by combining molecular dynamics (MD) simulations and electronic structure calculations.
T.Z. Markus et al., J. Am. Chem. Soc. 131, 89 (2008).
P. B. Woiczikowski et al., J. Chem. Phys. 130, 215104 (2009); R. Gutierrez, et al., Phys. Rev. Lett. 102, 208102 (2009); M.H. Lee et al., Phys. Rev. B 82, 155455 (2010).