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dc.contributor.authorBastida, Adolfo-
dc.contributor.authorCarmona García, Javier-
dc.contributor.authorZúñiga, José-
dc.contributor.authorRequena, Alberto-
dc.contributor.authorCerezo, Javier-
dc.date.accessioned2024-11-22T11:59:38Z-
dc.date.available2024-11-22T11:59:38Z-
dc.date.issued2019-10-31-
dc.identifier.citationJournal of Chemical Information and Modeling, 2019, Vol. 59, N. 11, pp. 4524−4527-
dc.identifier.issnPrint: 1549-9596-
dc.identifier.issnElectronic: 1549-960X-
dc.identifier.urihttp://hdl.handle.net/10201/146647-
dc.description© 2019 American Chemical Society. This document is Published version of a Published Work that appeared in final form in Journal of Chemical Information and Modeling. To access the final edited and published work see https://doi.org/10.1021/acs.jcim.9b00842-
dc.description.abstractWe investigate the interresidual and intraresidual correlations between dihedral displacements of adjacent residues within model polyalanine peptides by analyzing extensive molecular dynamics trajectories. Correlations are evaluated individually at different residue conformations covering the whole (ϕi ,ψi )-space. From these, we draw maps that unveil an unprecedented strong intramolecular correlation displaying opposite (correlated/anticorrelated) behaviors at different conformations. Both interresidual and intraresidual correlations arise from the propensity of the peptide to minimize the overall atomic displacements.-
dc.formatapplication/pdfes
dc.format.extent4-
dc.languageenges
dc.publisherAmerican Chemical Society-
dc.relationThis work was partially supported by the Spanish Agencia Estatal de Investigación (AEI) and Fondo Europeo de Desarrollo Regional (FEDER, UE) under Project CTQ2016- 79345-P and by the Fundacion Se ́ neca under Project 20789/ ́ PI/18.es
dc.rightsinfo:eu-repo/semantics/embargoedAccesses
dc.subjectConformation-
dc.subjectMolecular mechanics-
dc.subjectMolecular modeling-
dc.subjectMolecules-
dc.subjectPeptides and proteins-
dc.titleIntraresidual correlated motions in peptide chainses
dc.typeinfo:eu-repo/semantics/articlees
dc.relation.publisherversionhttps://pubs.acs.org/doi/10.1021/acs.jcim.9b00842-
dc.embargo.termsSI-
dc.identifier.doihttps://doi.org/10.1021/acs.jcim.9b00842-
dc.contributor.departmentDepartamento de Química Física-
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