Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/221841
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dc.contributor.authorFarré Gil, David-
dc.contributor.authorArcon, Juan Pablo-
dc.contributor.authorLaughton, Charles A.-
dc.contributor.authorOrozco López, Modesto-
dc.date.accessioned2025-06-27T13:15:45Z-
dc.date.available2025-06-27T13:15:45Z-
dc.date.issued2024-07-08-
dc.identifier.issn0305-1048-
dc.identifier.urihttps://hdl.handle.net/2445/221841-
dc.description.abstractWe present CGeNArate, a new model for molecular dynamics simulations of very long segments of B-DNA in the context of biotechnological or chromatin studies. The developed method uses a coarse-grained Hamiltonian with trajectories that are back-mapped to the atomistic resolution level with extreme accuracy by means of Machine Learning Approaches. The method is sequence-dependent and reproduces very well not only local, but also global physical properties of DNA. The efficiency of the method allows us to recover with a reduced computational effort high-quality atomic-resolution ensembles of segments containing many kilobases of DNA, entering into the gene range or even the entire DNA of certain cellular organelles.-
dc.format.extent11 p.-
dc.format.mimetypeapplication/pdf-
dc.language.isoeng-
dc.publisherOxford University Press-
dc.relation.isformatofReproducció del document publicat a: https://doi.org/10.1093/nar/gkae444-
dc.relation.ispartofNucleic Acids Research, 2024, vol. 52, num.12, p. 6791-6801-
dc.relation.urihttps://doi.org/10.1093/nar/gkae444-
dc.rightscc-by-nc (c) Farré-Gil, D. et al., 2024-
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/*
dc.sourceArticles publicats en revistes (Bioquímica i Biomedicina Molecular)-
dc.subject.classificationBiotecnologia-
dc.subject.classificationSistemes hamiltonians-
dc.subject.classificationDinàmica molecular-
dc.subject.classificationCromatina-
dc.subject.otherBiotechnology-
dc.subject.otherHamiltonian systems-
dc.subject.otherMolecular dynamics-
dc.subject.otherChromatin-
dc.titleCGeNArate: a sequence-dependent coarse-grained model of DNA for accurate atomistic MD simulations of kb-long duplexes-
dc.typeinfo:eu-repo/semantics/article-
dc.typeinfo:eu-repo/semantics/publishedVersion-
dc.identifier.idgrec758977-
dc.date.updated2025-06-27T13:15:45Z-
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess-
Appears in Collections:Articles publicats en revistes (Bioquímica i Biomedicina Molecular)
Articles publicats en revistes (Institut de Recerca Biomèdica (IRB Barcelona))

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