Proton transfer in guanine-cytosine base pairs in b-DNA

This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pu...

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Autores: Soler-Polo, Diego, Mendieta Moreno, Jesús Ignacio, Trabada, Daniel G., Mendieta, Jesús, Ortega Mateo, José
Tipo de recurso: artículo
Fecha de publicación:2019
País:España
Institución:Universidad Autónoma de Madrid
Repositorio:Biblos-e Archivo. Repositorio Institucional de la UAM
Idioma:inglés
OAI Identifier:oai:repositorio.uam.es:10486/689523
Acceso en línea:http://hdl.handle.net/10486/689523
https://dx.doi.org/10.1021/acs.jctc.9b00757
Access Level:acceso abierto
Palabra clave:Proton Transfer
DNA
QM/MM simulations
Free Energy calculations
Química
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spelling Proton transfer in guanine-cytosine base pairs in b-DNASoler-Polo, DiegoMendieta Moreno, Jesús IgnacioTrabada, Daniel G.Mendieta, JesúsOrtega Mateo, JoséProton TransferDNAQM/MM simulationsFree Energy calculationsQuímicaThis document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.jctc.9b00757A 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 codeThis work was supported by Grants No. MAT2017-88258-R and MDM-2014-0377 (María de Maeztu Programme for Units of Excellence in R&D) from the Ministerio de Economía Industria y Competitividad (Spain)American Chemical SocietyDepartamento de Física Teórica de la Materia CondensadaFacultad de Ciencias20192019-12-10research articlehttp://purl.org/coar/resource_type/c_2df8fbb1AMhttp://purl.org/coar/version/c_ab4af688f83e57aainfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10486/689523https://dx.doi.org/10.1021/acs.jctc.9b00757reponame:Biblos-e Archivo. Repositorio Institucional de la UAMinstname:Universidad Autónoma de MadridInglésengopen accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:repositorio.uam.es:10486/6895232026-06-23T12:46:27Z
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
Proton Transfer
DNA
QM/MM simulations
Free Energy calculations
Química
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 Ignacio
Trabada, Daniel G.
Mendieta, Jesús
Ortega Mateo, José
author Soler-Polo, Diego
author_facet Soler-Polo, Diego
Mendieta Moreno, Jesús Ignacio
Trabada, Daniel G.
Mendieta, Jesús
Ortega Mateo, José
author_role author
author2 Mendieta Moreno, Jesús Ignacio
Trabada, Daniel G.
Mendieta, Jesús
Ortega Mateo, José
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Departamento de Física Teórica de la Materia Condensada
Facultad de Ciencias
dc.subject.none.fl_str_mv Proton Transfer
DNA
QM/MM simulations
Free Energy calculations
Química
topic Proton Transfer
DNA
QM/MM simulations
Free Energy calculations
Química
description This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.jctc.9b00757
publishDate 2019
dc.date.none.fl_str_mv 2019
2019-12-10
dc.type.none.fl_str_mv research article
http://purl.org/coar/resource_type/c_2df8fbb1
AM
http://purl.org/coar/version/c_ab4af688f83e57aa
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10486/689523
https://dx.doi.org/10.1021/acs.jctc.9b00757
url http://hdl.handle.net/10486/689523
https://dx.doi.org/10.1021/acs.jctc.9b00757
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
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
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:Biblos-e Archivo. Repositorio Institucional de la UAM
instname:Universidad Autónoma de Madrid
instname_str Universidad Autónoma de Madrid
reponame_str Biblos-e Archivo. Repositorio Institucional de la UAM
collection Biblos-e Archivo. Repositorio Institucional de la UAM
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.300719

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