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dc.contributor.authorMendieta Moreno, Jesús I.
dc.contributor.authorTrabada, Daniel G.
dc.contributor.authorMendieta, Jesús
dc.contributor.authorLewis, James P.
dc.contributor.authorGómez Puertas, Paulino
dc.date.accessioned2019-11-04T13:04:37Z
dc.date.available2019-11-04T13:04:37Z
dc.date.issued2016
dc.identifier.issn1948-7185spa
dc.identifier.urihttp://hdl.handle.net10641/1716
dc.description.abstractThe absorption of ultraviolet radiation by DNA may result in harmful genetic lesions that affect DNA replication and transcription, ultimately causing mutations, cancer, and/or cell death. We analyze the most abundant photochemical reaction in DNA, the cyclobutane thymine dimer, using hybrid quantum mechanics/molecular mechanics (QM/MM) techniques and QM/MM nonadiabatic molecular dynamics. We find that, due to its double helix structure, DNA presents a free energy barrier between nonreactive and reactive conformations leading to the photolesion. Moreover, our nonadiabatic simulations show that most of the photoexcited reactive conformations return to standard B-DNA conformations after an ultrafast nonradiative decay to the ground state. This work highlights the importance of dynamical effects (free energy, excited-state dynamics) for the study of photochemical reactions in biological systems.spa
dc.language.isoengspa
dc.publisherJournal of Physical Chemistry Lettersspa
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 España*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/*
dc.titleQuantum Mechanics / Molecular Mechanics Free Energy Maps and Nonadiabatic Simulations for a Photochemical Reaction in DNA: Cyclobutane Thymine Dimer.spa
dc.typearticlespa
dc.description.versionpre-printspa
dc.rights.accessRightsopenAccessspa
dc.description.extent512 KBspa
dc.identifier.doi10.1021/acs.jpclett.6b02168spa
dc.relation.publisherversionhttps://pubs.acs.org/doi/10.1021/acs.jpclett.6b02168spa


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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