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dc.contributor.authorMarty Roda, Marta 
dc.contributor.authorDahlen, Oda
dc.contributor.authorErp, Titus S. van
dc.contributor.authorCuesta López, Santiago 
dc.date.accessioned2021-04-20T11:55:00Z
dc.date.available2021-04-20T11:55:00Z
dc.date.issued2018-11
dc.identifier.issn1478-3975
dc.identifier.urihttp://hdl.handle.net/10259/5719
dc.description.abstractAlthough previously developed mesoscopic DNA models have successfully reproduced thermodynamic denaturation data, recent studies show that these overestimate the rate of denaturation by orders of magnitude. Using adapted Peyrard–Bishop–Dauxois (PBD) models, we have calculated the denaturation rates of several DNA hairpins and made comparison with experimental data. We show that the addition of a barrier at the onsite potential of the PBD model gives a more accurate description of the unzipping dynamics of short DNA sequences. The new models provide a refined theoretical insight on the dynamical mechanisms of unzipping which can have implications for the understanding of transcription and replication processes. Still, this class of adapted PBD models seems to have a fundamental limitation which implies that it is not possible to get agreement with available experimental results on the dynamics of long DNA sequences and at the same time maintain the good agreement regarding its thermodynamics. The reason for this is that the denaturation rate of long DNA chains is not dramatically lowered by the additional barrier—as the base-pairs that open are more likely to remain open, facilitating the opening of the full DNA molecule. Some care has to be taken, since experimental techniques suitable to the study of denaturation rates of long sequences seem not to agree with other experimental data on short DNA sequences. Further research, both theoretical and experimental, is therefore needed to resolve these inconsistencies—which will be a starting point for new minimalistic models that are able to describe both thermodynamics and dynamics at a predictive level.en
dc.description.sponsorshipSpanish Ministry of Economy, Industry and Competitiveness (BES-2013-065453, FIS2012-38827) and the University of Burgos and the Anders Jahre fund (Project 40105000)es
dc.format.mimetypeapplication/pdf
dc.language.isoenges
dc.publisherIOP Publishing
dc.relation.ispartofPhysical Biology. 2018, V. 15, n. 6, 066001es
dc.subjectBiomolecular dynamicsen
dc.subjectDNAen
dc.subjecthairpinsen
dc.subjectmodellingen
dc.subjectPBD modelen
dc.subjectrate constantsen
dc.titleImproving the mesoscopic modeling of DNA denaturation dynamicsen
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.relation.publisherversionhttps://doi.org/10.1088/1478-3975/aac61ces
dc.identifier.doi10.1088/1478-3975/aac61c
dc.journal.titlePhysical Biologyes
dc.volume.number15es
dc.issue.number6es
dc.page.initial066001es
dc.type.hasVersioninfo:eu-repo/semantics/acceptedVersiones


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