Proton Transfer in Guanine-Cytosine Base Pairs in B-DNA

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 Mechanic...

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Detalles Bibliográficos
Autores: Soler Polo, Diego, Mendieta Moreno, Jesús I., G. Trabada, Daniel, Mendieta Gómez, Jesús, Ortega, José
Tipo de recurso: artículo
Fecha de publicación:2019
País:España
Institución:Universidad Francisco de Vitoria
Repositorio:DDFV. Repositorio Institucional de la Universidad Francisco de Vitoria
Idioma:inglés
OAI Identifier:oai:ddfv.ufv.es:10641/2237
Acceso en línea:http://hdl.handle.net/10641/2237
Access Level:acceso abierto
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spelling Proton Transfer in Guanine-Cytosine Base Pairs in B-DNASoler Polo, DiegoMendieta Moreno, Jesús I.G. Trabada, DanielMendieta Gómez, JesúsOrtega, JoséA 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.20192019-01-0120192019-01-01journal articlehttp://purl.org/coar/resource_type/c_6501SMURhttp://purl.org/coar/version/c_71e4c1898caa6e32info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10641/2237reponame:DDFV. Repositorio Institucional de la Universidad Francisco de Vitoriainstname:Universidad Francisco de VitoriaInglésengopen accesshttp://purl.org/coar/access_right/c_abf2Atribución-NoComercial-SinDerivadas 3.0 Españahttp://creativecommons.org/licenses/by-nc-nd/3.0/es/info:eu-repo/semantics/openAccessoai:ddfv.ufv.es:10641/22372026-06-11T12:44:57Z
dc.title.none.fl_str_mv Proton Transfer in Guanine-Cytosine Base Pairs in B-DNA
title Proton Transfer in Guanine-Cytosine Base Pairs in B-DNA
spellingShingle Proton Transfer in Guanine-Cytosine Base Pairs in B-DNA
Soler Polo, Diego
title_short Proton Transfer in Guanine-Cytosine Base Pairs in B-DNA
title_full Proton Transfer in Guanine-Cytosine Base Pairs in B-DNA
title_fullStr Proton Transfer in Guanine-Cytosine Base Pairs in B-DNA
title_full_unstemmed Proton Transfer in Guanine-Cytosine Base Pairs in B-DNA
title_sort Proton Transfer in Guanine-Cytosine Base Pairs in B-DNA
dc.creator.none.fl_str_mv Soler Polo, Diego
Mendieta Moreno, Jesús I.
G. Trabada, Daniel
Mendieta Gómez, Jesús
Ortega, José
author Soler Polo, Diego
author_facet Soler Polo, Diego
Mendieta Moreno, Jesús I.
G. Trabada, Daniel
Mendieta Gómez, Jesús
Ortega, José
author_role author
author2 Mendieta Moreno, Jesús I.
G. Trabada, Daniel
Mendieta Gómez, Jesús
Ortega, José
author2_role author
author
author
author
dc.contributor.none.fl_str_mv
description 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.
publishDate 2019
dc.date.none.fl_str_mv 2019
2019-01-01
2019
2019-01-01
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
SMUR
http://purl.org/coar/version/c_71e4c1898caa6e32
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10641/2237
url http://hdl.handle.net/10641/2237
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Atribución-NoComercial-SinDerivadas 3.0 España
http://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Atribución-NoComercial-SinDerivadas 3.0 España
http://creativecommons.org/licenses/by-nc-nd/3.0/es/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:DDFV. Repositorio Institucional de la Universidad Francisco de Vitoria
instname:Universidad Francisco de Vitoria
instname_str Universidad Francisco de Vitoria
reponame_str DDFV. Repositorio Institucional de la Universidad Francisco de Vitoria
collection DDFV. Repositorio Institucional de la Universidad Francisco de Vitoria
repository.name.fl_str_mv
repository.mail.fl_str_mv
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