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Issue 32, 2011
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Combined effect of stacking and solvation on the spontaneous mutation in DNA

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Abstract

In DNA, base pairs are involved in two reciprocal interactions: interbase hydrogen bonds and stacking. Furthermore, base pairs also undergo the effects of the external entities present in the biological environment, such as water molecules and cations. In this contribution, the double spontaneous mutation has been studied with hybrid theoretical tools in a DNA-embedded guanine–cytosine model accounting for the impact of the first hydration shell. According to our findings, the combination of the neighboring base pairs and surrounding water molecules plays a crucial role in the double proton transfer. Indeed, as a consequence of these interactions, the double proton transfer (DPT) mechanism is altered: on the one hand, stacking and hydration strongly affect the geometry of base pairs, and, on the other hand, vicinal water molecules may play an active role in the tautomeric equilibrium by catalyzing the proton transfer reaction.

Graphical abstract: Combined effect of stacking and solvation on the spontaneous mutation in DNA

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Article information


Submitted
28 Mar 2011
Accepted
05 May 2011
First published
27 May 2011

Phys. Chem. Chem. Phys., 2011,13, 14584-14589
Article type
Paper

Combined effect of stacking and solvation on the spontaneous mutation in DNA

J. P. Cerón-Carrasco, J. Zúñiga, A. Requena, E. A. Perpète, C. Michaux and D. Jacquemin, Phys. Chem. Chem. Phys., 2011, 13, 14584
DOI: 10.1039/C1CP20946A

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