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

José P. Cerón-Carrasco, José Zúñiga, Alberto Requena, Eric A. Perpète, Catherine Michaux, Denis Jacquemin

Résultats de recherche: Contribution à un journal/une revueArticleRevue par des pairs


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.

langue originaleAnglais
Pages (de - à)14584-14589
Nombre de pages6
journalPhysical Chemistry Chemical Physics
Numéro de publication32
Les DOIs
Etat de la publicationPublié - 28 août 2011

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