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Knowns and unknowns in the Davydov model for energy transfer in proteins

2022Journal article Open access
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dc.contributor.authorCruzeiro, Leonor
dc.date.accessioned2023-02-22T11:14:32Z
dc.date.available2023-02-22T11:14:32Z
dc.date.issued2022
dc.description.abstractThe 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.pt_PT
dc.description.sponsorshipLA/P/0101/2020
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.doi10.1063/10.0015107pt_PT
dc.identifier.eissn1090-6517
dc.identifier.urihttp://hdl.handle.net/10400.1/19124
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherAIP Publishingpt_PT
dc.relationAlgarve Centre for Marine Sciences
dc.relationAlgarve Centre for Marine Sciences
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/pt_PT
dc.subjectEnergy transferpt_PT
dc.subjectDelocalization transitionpt_PT
dc.subjectDiscrete breatherspt_PT
dc.subjectRadiationless decaypt_PT
dc.titleKnowns and unknowns in the Davydov model for energy transfer in proteinspt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleAlgarve Centre for Marine Sciences
oaire.awardTitleAlgarve Centre for Marine Sciences
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F04326%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDP%2F04326%2F2020/PT
oaire.citation.endPage994pt_PT
oaire.citation.issue12pt_PT
oaire.citation.startPage973pt_PT
oaire.citation.titleLow Temperature Physicspt_PT
oaire.citation.volume48pt_PT
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
person.familyNameCruzeiro
person.givenNameLeonor
person.identifier.ciencia-idC311-10DA-724F
person.identifier.orcid0000-0001-7958-6435
person.identifier.ridD-3218-2012
person.identifier.scopus-author-id6701858633
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccesspt_PT
rcaap.typearticlept_PT
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relation.isAuthorOfPublication.latestForDiscovery1543323c-3a24-4a44-a968-d2e90cce2f5b
relation.isProjectOfPublicationfafa76a6-2cd2-4a6d-a3c9-772f34d3b91f
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