Proton Transfer in Guanine-Cytosine Base Pairs in B-DNA
dc.contributor.author | Soler Polo, Diego | |
dc.contributor.author | Mendieta Moreno, Jesús I. | |
dc.contributor.author | G. Trabada, Daniel | |
dc.contributor.author | Mendieta, Jesús | |
dc.contributor.author | Ortega, José | |
dc.date.accessioned | 2021-03-02T09:17:03Z | |
dc.date.available | 2021-03-02T09:17:03Z | |
dc.date.issued | 2019 | |
dc.description.abstract | A 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 code. | spa |
dc.description.extent | 19829 KB | spa |
dc.identifier.doi | 10.1021/acs.jctc.9b00757 | spa |
dc.identifier.issn | 1549-9618 | spa |
dc.identifier.uri | http://hdl.handle.net/10641/2237 | |
dc.language.iso | eng | spa |
dc.publisher | Journal of Chemical Theory and Computation | spa |
dc.relation.publisherversion | https://pubs.acs.org/doi/abs/10.1021/acs.jctc.9b00757 | spa |
dc.rights | Atribución-NoComercial-SinDerivadas 3.0 España | * |
dc.rights.accessRights | open access | spa |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ | * |
dc.subject | Proton transfer | spa |
dc.subject | Free energy calculations | spa |
dc.title | Proton Transfer in Guanine-Cytosine Base Pairs in B-DNA | spa |
dc.type | journal article | spa |
dc.type.hasVersion | SMUR | spa |
dspace.entity.type | Publication |
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