Dynamics of the Davydov-Scott monomer in a thermal bath: Comparison of the full quantum and semiclassical approaches

Detalhes bibliográficos
Autor(a) principal: Cuevas, J.
Data de Publicação: 2007
Outros Autores: Silva, P. A. S., Romero, F. R., Cruzeiro, L.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10400.1/11478
Resumo: The quantum state diffusion equation is applied to the problem of energy transfer in proteins. Lindblad operators, capable of coupling the full quantum Davydov-Scott monomer to a thermal bath, are derived. Numerical simulations with the QSD equation show that the Lindblad operators derived do recreate the exact equilibrium ensemble for the Davydov-Scott monomer. Comparison of the results obtained with the full quantum and with the semiclassical systems shows that, at biological temperatures, the latter provides a good approximation of the former.
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spelling Dynamics of the Davydov-Scott monomer in a thermal bath: Comparison of the full quantum and semiclassical approachesAmide-I BandPolaron motionMonte-CarloModelProteinsSolitonsBioenergeticsContractionOscillatorResonanceThe quantum state diffusion equation is applied to the problem of energy transfer in proteins. Lindblad operators, capable of coupling the full quantum Davydov-Scott monomer to a thermal bath, are derived. Numerical simulations with the QSD equation show that the Lindblad operators derived do recreate the exact equilibrium ensemble for the Davydov-Scott monomer. Comparison of the results obtained with the full quantum and with the semiclassical systems shows that, at biological temperatures, the latter provides a good approximation of the former.American Physical SocietySapientiaCuevas, J.Silva, P. A. S.Romero, F. R.Cruzeiro, L.2018-12-07T14:53:22Z2007-072007-07-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10400.1/11478eng2470-004510.1103/PhysRevE.76.011907info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2023-07-24T10:23:17Zoai:sapientia.ualg.pt:10400.1/11478Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T20:02:58.776100Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Dynamics of the Davydov-Scott monomer in a thermal bath: Comparison of the full quantum and semiclassical approaches
title Dynamics of the Davydov-Scott monomer in a thermal bath: Comparison of the full quantum and semiclassical approaches
spellingShingle Dynamics of the Davydov-Scott monomer in a thermal bath: Comparison of the full quantum and semiclassical approaches
Cuevas, J.
Amide-I Band
Polaron motion
Monte-Carlo
Model
Proteins
Solitons
Bioenergetics
Contraction
Oscillator
Resonance
title_short Dynamics of the Davydov-Scott monomer in a thermal bath: Comparison of the full quantum and semiclassical approaches
title_full Dynamics of the Davydov-Scott monomer in a thermal bath: Comparison of the full quantum and semiclassical approaches
title_fullStr Dynamics of the Davydov-Scott monomer in a thermal bath: Comparison of the full quantum and semiclassical approaches
title_full_unstemmed Dynamics of the Davydov-Scott monomer in a thermal bath: Comparison of the full quantum and semiclassical approaches
title_sort Dynamics of the Davydov-Scott monomer in a thermal bath: Comparison of the full quantum and semiclassical approaches
author Cuevas, J.
author_facet Cuevas, J.
Silva, P. A. S.
Romero, F. R.
Cruzeiro, L.
author_role author
author2 Silva, P. A. S.
Romero, F. R.
Cruzeiro, L.
author2_role author
author
author
dc.contributor.none.fl_str_mv Sapientia
dc.contributor.author.fl_str_mv Cuevas, J.
Silva, P. A. S.
Romero, F. R.
Cruzeiro, L.
dc.subject.por.fl_str_mv Amide-I Band
Polaron motion
Monte-Carlo
Model
Proteins
Solitons
Bioenergetics
Contraction
Oscillator
Resonance
topic Amide-I Band
Polaron motion
Monte-Carlo
Model
Proteins
Solitons
Bioenergetics
Contraction
Oscillator
Resonance
description The quantum state diffusion equation is applied to the problem of energy transfer in proteins. Lindblad operators, capable of coupling the full quantum Davydov-Scott monomer to a thermal bath, are derived. Numerical simulations with the QSD equation show that the Lindblad operators derived do recreate the exact equilibrium ensemble for the Davydov-Scott monomer. Comparison of the results obtained with the full quantum and with the semiclassical systems shows that, at biological temperatures, the latter provides a good approximation of the former.
publishDate 2007
dc.date.none.fl_str_mv 2007-07
2007-07-01T00:00:00Z
2018-12-07T14:53:22Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10400.1/11478
url http://hdl.handle.net/10400.1/11478
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 2470-0045
10.1103/PhysRevE.76.011907
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
institution RCAAP
reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
repository.mail.fl_str_mv
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