Success and Limitations of Current Force Fields for the Description of RNA–Ligand Complexes

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dc.contributor.authorFernández Migens, Paula
dc.contributor.authorSerrano Chacón, Israel
dc.contributor.authorOrozco López, Modesto
dc.contributor.authorBattistini, Federica
dc.date.accessioned2026-01-28T08:43:48Z
dc.date.available2026-01-28T08:43:48Z
dc.date.issued2025-10-31
dc.date.updated2026-01-28T08:43:48Z
dc.description.abstractWe present a systematic assessment of the last generation of RNA force fields to reproduce the structures and dynamics of ligand−RNA complexes. Our comprehensive analysis helped not only to define the more reliable force field to represent complex structures but also suggests details that can be improved and provide a critical analysis of the quality of experimental structures in complex systems that are expected to be very flexible and environment dependent.
dc.format.extent14 p.
dc.format.mimetypeapplication/pdf
dc.identifier.idgrec763080
dc.identifier.idimarina6750123
dc.identifier.issn1520-6106
dc.identifier.urihttps://hdl.handle.net/2445/226308
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.relation.isformatofReproducció del document publicat a: https://doi.org/10.1021/acs.jpcb.5c05262
dc.relation.ispartofJournal of Physical Chemistry B, 2025, vol. 129, num.45, p. 11679-11692
dc.relation.urihttps://doi.org/10.1021/acs.jpcb.5c05262
dc.rightscc by (c) Fernández Migens, Paula et al., 2025
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subject.classificationEstructura molecular
dc.subject.classificationMicro RNAs
dc.subject.otherMolecular structure
dc.subject.otherMicroRNAs
dc.titleSuccess and Limitations of Current Force Fields for the Description of RNA–Ligand Complexes
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/publishedVersion

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