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Quantum Mechanics / Molecular Mechanics Free Energy Maps and Nonadiabatic Simulations for a Photochemical Reaction in DNA: Cyclobutane Thymine Dimer.
dc.contributor.author | Mendieta Moreno, Jesús I. | |
dc.contributor.author | Trabada, Daniel G. | |
dc.contributor.author | Mendieta, Jesús | |
dc.contributor.author | Lewis, James P. | |
dc.contributor.author | Gómez Puertas, Paulino | |
dc.date.accessioned | 2019-11-04T13:04:37Z | |
dc.date.available | 2019-11-04T13:04:37Z | |
dc.date.issued | 2016 | |
dc.identifier.issn | 1948-7185 | spa |
dc.identifier.uri | http://hdl.handle.net/10641/1716 | |
dc.description.abstract | The 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.iso | eng | spa |
dc.publisher | Journal of Physical Chemistry Letters | spa |
dc.rights | Atribución-NoComercial-SinDerivadas 3.0 España | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ | * |
dc.title | Quantum Mechanics / Molecular Mechanics Free Energy Maps and Nonadiabatic Simulations for a Photochemical Reaction in DNA: Cyclobutane Thymine Dimer. | spa |
dc.type | journal article | spa |
dc.type.hasVersion | SMUR | spa |
dc.rights.accessRights | open access | spa |
dc.description.extent | 512 KB | spa |
dc.identifier.doi | 10.1021/acs.jpclett.6b02168 | spa |
dc.relation.publisherversion | https://pubs.acs.org/doi/10.1021/acs.jpclett.6b02168 | spa |
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