Environment effects on triplet-triplet energy transfer in DNA

We present a quantum-chemical study of the impact of the environment on triplet exciton migration in polyA-polyT DNA sequences. Electronic couplings are estimated by combining the fragment excitation difference scheme with the polarizable continuum model. Conformational fluctuations are taken into a...

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Detalles Bibliográficos
Autores: Curutchet Barat, Carles E., Voityuk, Alexander A.
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2011
País:España
Institución:Universidad de Barcelona
Repositorio:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/175505
Acceso en línea:https://hdl.handle.net/2445/175505
Access Level:acceso abierto
Palabra clave:Transferència d'energia
ADN
Química quàntica
Medi ambient
Energy transfer
DNA
Quantum chemistry
Natural environment
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repository_id_str
spelling Environment effects on triplet-triplet energy transfer in DNACurutchet Barat, Carles E.Voityuk, Alexander A.Transferència d'energiaADNQuímica quànticaMedi ambientEnergy transferDNAQuantum chemistryNatural environmentWe present a quantum-chemical study of the impact of the environment on triplet exciton migration in polyA-polyT DNA sequences. Electronic couplings are estimated by combining the fragment excitation difference scheme with the polarizable continuum model. Conformational fluctuations are taken into account by considering 500 structures extracted from a classical molecular dynamics trajectory. In contrast to singlet transfer, we find that the environment effect is not strongly correlated with the coupling magnitude in vacuum, and can significantly enhance or reduce its value in individual conformations. Conformational averaging, however, leads to a net cancellation of medium effects on the overall transfer rate.Elsevier B.V.2011info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionapplication/pdfhttps://hdl.handle.net/2445/175505Articles publicats en revistes (Farmàcia, Tecnologia Farmacèutica i Fisicoquímica)reponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaInglésVersió postprint del document publicat a: http://dx.doi.org/10.1016/j.cplett.2011.07.025Chemical Physics Letters, 2011, vol. 512, num. 1-3, p. 118-122(c) Elsevier B.V., 2011info:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/1755052026-05-27T06:46:51Z
dc.title.none.fl_str_mv Environment effects on triplet-triplet energy transfer in DNA
title Environment effects on triplet-triplet energy transfer in DNA
spellingShingle Environment effects on triplet-triplet energy transfer in DNA
Curutchet Barat, Carles E.
Transferència d'energia
ADN
Química quàntica
Medi ambient
Energy transfer
DNA
Quantum chemistry
Natural environment
title_short Environment effects on triplet-triplet energy transfer in DNA
title_full Environment effects on triplet-triplet energy transfer in DNA
title_fullStr Environment effects on triplet-triplet energy transfer in DNA
title_full_unstemmed Environment effects on triplet-triplet energy transfer in DNA
title_sort Environment effects on triplet-triplet energy transfer in DNA
dc.creator.none.fl_str_mv Curutchet Barat, Carles E.
Voityuk, Alexander A.
author Curutchet Barat, Carles E.
author_facet Curutchet Barat, Carles E.
Voityuk, Alexander A.
author_role author
author2 Voityuk, Alexander A.
author2_role author
dc.subject.none.fl_str_mv Transferència d'energia
ADN
Química quàntica
Medi ambient
Energy transfer
DNA
Quantum chemistry
Natural environment
topic Transferència d'energia
ADN
Química quàntica
Medi ambient
Energy transfer
DNA
Quantum chemistry
Natural environment
description We present a quantum-chemical study of the impact of the environment on triplet exciton migration in polyA-polyT DNA sequences. Electronic couplings are estimated by combining the fragment excitation difference scheme with the polarizable continuum model. Conformational fluctuations are taken into account by considering 500 structures extracted from a classical molecular dynamics trajectory. In contrast to singlet transfer, we find that the environment effect is not strongly correlated with the coupling magnitude in vacuum, and can significantly enhance or reduce its value in individual conformations. Conformational averaging, however, leads to a net cancellation of medium effects on the overall transfer rate.
publishDate 2011
dc.date.none.fl_str_mv 2011
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/175505
url https://hdl.handle.net/2445/175505
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Versió postprint del document publicat a: http://dx.doi.org/10.1016/j.cplett.2011.07.025
Chemical Physics Letters, 2011, vol. 512, num. 1-3, p. 118-122
dc.rights.none.fl_str_mv (c) Elsevier B.V., 2011
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) Elsevier B.V., 2011
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier B.V.
publisher.none.fl_str_mv Elsevier B.V.
dc.source.none.fl_str_mv Articles publicats en revistes (Farmàcia, Tecnologia Farmacèutica i Fisicoquímica)
reponame:Dipòsit Digital de la UB
instname:Universidad de Barcelona
instname_str Universidad de Barcelona
reponame_str Dipòsit Digital de la UB
collection Dipòsit Digital de la UB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.301603

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