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dc.contributor.authorSoler Polo, Diego
dc.contributor.authorMendieta Moreno, Jesús I.
dc.contributor.authorG. Trabada, Daniel
dc.contributor.authorMendieta, Jesús
dc.contributor.authorOrtega, José
dc.description.abstractA double proton transfer reaction in a guanine-cytosine (GC) base pair has been proposed as a possible mechanism for rare tautomer (G*C*) formation and thus a source of spontaneous mutations. We analyze this system with free energy calculations based on extensive Quantum Mechanics/Molecular Mechanics simulations to properly consider the influence of the DNA biomolecular environment. We find that, although the G*C* rare tautomer is metastable in the gas phase, it is completely unstable in the conditions found in cells. Thus, our calculations show that a double proton reaction cannot be the source of spontaneous point mutations. We have also analyzed the intrabase H transfer reactions in guanine. Our results show that the DNA environment gives rise to a large free energy difference between the rare and canonical tautomers. These results show the key role of the DNA biological environment for the stability of the genetic
dc.publisherJournal of Chemical Theory and Computationspa
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 España*
dc.subjectProton transferspa
dc.subjectFree energy calculationsspa
dc.titleProton Transfer in Guanine-Cytosine Base Pairs in B-DNAspa
dc.description.extent19829 KBspa

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Atribución-NoComercial-SinDerivadas 3.0 España
Except where otherwise noted, this item's license is described as Atribución-NoComercial-SinDerivadas 3.0 España