title: Combined effect of stacking and solvation on the spontaneous mutation in DNA.
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.
authors.affiliation: CEISAM, UMR CNRS 6230, BP 92208, Université de Nantes, 2, Rue de la Houssinière, 44322 Nantes, Cedex 3, France. jose.ceron@univ-nantes.fr
authors.forename: José P
authors.initials: JP
authors.lastname: Cerón-Carrasco
authors.forename: José
authors.initials: J
authors.lastname: Zúñiga
authors.forename: Alberto
authors.initials: A
authors.lastname: Requena
authors.forename: Eric A
authors.initials: EA
authors.lastname: Perpète
authors.forename: Catherine
authors.initials: C
authors.lastname: Michaux
authors.forename: Denis
authors.initials: D
authors.lastname: Jacquemin
mesh_terms: D020029:Base Pairing; D003596:Cytosine / Q000737:chemistry; D004247:DNA / Q000737:chemistry*; D006147:Guanine / Q000737:chemistry; D006860:Hydrogen Bonding; D008958:Models, Molecular; D009154:Mutation; D011522:Protons; D011789:Quantum Theory
chemical_list: D011522:Protons; D006147:Guanine; D003596:Cytosine; D004247:DNA