Knowns and unknowns in the Davydov model for energy transfer in proteins
Autor(a) principal: | |
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Data de Publicação: | 2022 |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10400.1/19124 |
Resumo: | The Davydov model for amide I propagation in hydrogen-bonded chains of proteins is revisited. The many similarities between the mixed quantum-classical dynamical equations and those that are derived from the full quantum Davydov model while applying the so-called D-2 ansatz are highlighted. The transition from a minimum energy localized amide I state to a fully delocalized state is shown to operate in four phases, one of which is abrupt and the last of which is a fast but smooth change from a very broad yet localized state to a completely delocalized one. Exploration of the dynamical phase space at zero temperature includes the well-known soliton propagation as well as double and triple discrete breathers, and dispersion of initially localized states. The uncertainties related to the question of the thermal stability of the Davydov soliton are illustrated. A solution to the seemingly endless problem of the short radiative lifetime of the amide I excitations is proposed. |
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Knowns and unknowns in the Davydov model for energy transfer in proteinsEnergy transferDelocalization transitionDiscrete breathersRadiationless decayThe Davydov model for amide I propagation in hydrogen-bonded chains of proteins is revisited. The many similarities between the mixed quantum-classical dynamical equations and those that are derived from the full quantum Davydov model while applying the so-called D-2 ansatz are highlighted. The transition from a minimum energy localized amide I state to a fully delocalized state is shown to operate in four phases, one of which is abrupt and the last of which is a fast but smooth change from a very broad yet localized state to a completely delocalized one. Exploration of the dynamical phase space at zero temperature includes the well-known soliton propagation as well as double and triple discrete breathers, and dispersion of initially localized states. The uncertainties related to the question of the thermal stability of the Davydov soliton are illustrated. A solution to the seemingly endless problem of the short radiative lifetime of the amide I excitations is proposed.LA/P/0101/2020AIP PublishingSapientiaCruzeiro, Leonor2023-02-22T11:14:32Z20222022-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10400.1/19124eng10.1063/10.00151071090-6517info: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:RCAAP2023-07-24T10:31:32Zoai:sapientia.ualg.pt:10400.1/19124Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T20:08:46.886918Repositório 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 |
Knowns and unknowns in the Davydov model for energy transfer in proteins |
title |
Knowns and unknowns in the Davydov model for energy transfer in proteins |
spellingShingle |
Knowns and unknowns in the Davydov model for energy transfer in proteins Cruzeiro, Leonor Energy transfer Delocalization transition Discrete breathers Radiationless decay |
title_short |
Knowns and unknowns in the Davydov model for energy transfer in proteins |
title_full |
Knowns and unknowns in the Davydov model for energy transfer in proteins |
title_fullStr |
Knowns and unknowns in the Davydov model for energy transfer in proteins |
title_full_unstemmed |
Knowns and unknowns in the Davydov model for energy transfer in proteins |
title_sort |
Knowns and unknowns in the Davydov model for energy transfer in proteins |
author |
Cruzeiro, Leonor |
author_facet |
Cruzeiro, Leonor |
author_role |
author |
dc.contributor.none.fl_str_mv |
Sapientia |
dc.contributor.author.fl_str_mv |
Cruzeiro, Leonor |
dc.subject.por.fl_str_mv |
Energy transfer Delocalization transition Discrete breathers Radiationless decay |
topic |
Energy transfer Delocalization transition Discrete breathers Radiationless decay |
description |
The Davydov model for amide I propagation in hydrogen-bonded chains of proteins is revisited. The many similarities between the mixed quantum-classical dynamical equations and those that are derived from the full quantum Davydov model while applying the so-called D-2 ansatz are highlighted. The transition from a minimum energy localized amide I state to a fully delocalized state is shown to operate in four phases, one of which is abrupt and the last of which is a fast but smooth change from a very broad yet localized state to a completely delocalized one. Exploration of the dynamical phase space at zero temperature includes the well-known soliton propagation as well as double and triple discrete breathers, and dispersion of initially localized states. The uncertainties related to the question of the thermal stability of the Davydov soliton are illustrated. A solution to the seemingly endless problem of the short radiative lifetime of the amide I excitations is proposed. |
publishDate |
2022 |
dc.date.none.fl_str_mv |
2022 2022-01-01T00:00:00Z 2023-02-22T11:14:32Z |
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/10400.1/19124 |
url |
http://hdl.handle.net/10400.1/19124 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1063/10.0015107 1090-6517 |
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 |
AIP Publishing |
publisher.none.fl_str_mv |
AIP Publishing |
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) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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1799133334402498560 |