J-coupling constants for a trialanine peptide as a function of dihedral angles calculated by density functional theory over the full Ramachandran space

We present 13 3J, seven 2J and four 1J coupling constants (24 in all) calculated using B3LYP/D95** as a function of the and ψ Ramachandran dihedral angles of the acetyl(Ala) 3NH 2 capped trialanine peptide over the entire Ramachandran space. With the exception of three of these J couplings, all show...

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Autores: Salvador Sedano, Pedro, Tsai, I. Hsien, Dannenberg, J. J.
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2011
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:10256/15962
Acceso en línea:http://hdl.handle.net/10256/15962
Access Level:acceso abierto
Palabra clave:Funcional de densitat, Teoria
Density functionals
Ramachandran, Diagrames de
Ramachandran diagrams
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spelling J-coupling constants for a trialanine peptide as a function of dihedral angles calculated by density functional theory over the full Ramachandran spaceSalvador Sedano, PedroTsai, I. HsienDannenberg, J. J.Funcional de densitat, TeoriaDensity functionalsRamachandran, Diagrames deRamachandran diagramsWe present 13 3J, seven 2J and four 1J coupling constants (24 in all) calculated using B3LYP/D95** as a function of the and ψ Ramachandran dihedral angles of the acetyl(Ala) 3NH 2 capped trialanine peptide over the entire Ramachandran space. With the exception of three of these J couplings, all show significant dependence upon both dihedral angles. For each J coupling considered, a two dimensional grid with respect to and ψ angles can be used to interpolate the values for any pair of and ψ values. Such simple interpolation is shown to be very accurate. Most of these calculated J couplings should prove useful for improving the accuracy of the determination of peptide and protein structures from NMR measurements in solution over that provided by the common procedure of treating the J couplings as functions of a single dihedral angle by means of Karplus-type fittingsP.S. acknowledges partial support from grant MAT2008-04834Royal Society of Chemistry (RSC)Ministerio de Educación y Ciencia (Espanya)2011info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionpeer-reviewedapplication/pdfhttp://hdl.handle.net/10256/15962http://hdl.handle.net/10256/15962© Physical Chemistry Chemical Physics, 2011, vol. 13, núm. 39, p. 17484-17493Articles publicats (D-Q)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/semantics/altIdentifier/doi/10.1039/C1CP20520Jinfo:eu-repo/semantics/altIdentifier/issn/1463-9076info:eu-repo/semantics/altIdentifier/eissn/1463-9084info:eu-repo/grantAgreement/MICINN//MAT2008-04834Tots els drets reservatsinfo:eu-repo/semantics/openAccessoai:recercat.cat:10256/159622026-05-29T05:05:01Z
dc.title.none.fl_str_mv J-coupling constants for a trialanine peptide as a function of dihedral angles calculated by density functional theory over the full Ramachandran space
title J-coupling constants for a trialanine peptide as a function of dihedral angles calculated by density functional theory over the full Ramachandran space
spellingShingle J-coupling constants for a trialanine peptide as a function of dihedral angles calculated by density functional theory over the full Ramachandran space
Salvador Sedano, Pedro
Funcional de densitat, Teoria
Density functionals
Ramachandran, Diagrames de
Ramachandran diagrams
title_short J-coupling constants for a trialanine peptide as a function of dihedral angles calculated by density functional theory over the full Ramachandran space
title_full J-coupling constants for a trialanine peptide as a function of dihedral angles calculated by density functional theory over the full Ramachandran space
title_fullStr J-coupling constants for a trialanine peptide as a function of dihedral angles calculated by density functional theory over the full Ramachandran space
title_full_unstemmed J-coupling constants for a trialanine peptide as a function of dihedral angles calculated by density functional theory over the full Ramachandran space
title_sort J-coupling constants for a trialanine peptide as a function of dihedral angles calculated by density functional theory over the full Ramachandran space
dc.creator.none.fl_str_mv Salvador Sedano, Pedro
Tsai, I. Hsien
Dannenberg, J. J.
author Salvador Sedano, Pedro
author_facet Salvador Sedano, Pedro
Tsai, I. Hsien
Dannenberg, J. J.
author_role author
author2 Tsai, I. Hsien
Dannenberg, J. J.
author2_role author
author
dc.contributor.none.fl_str_mv Ministerio de Educación y Ciencia (Espanya)
dc.subject.none.fl_str_mv Funcional de densitat, Teoria
Density functionals
Ramachandran, Diagrames de
Ramachandran diagrams
topic Funcional de densitat, Teoria
Density functionals
Ramachandran, Diagrames de
Ramachandran diagrams
description We present 13 3J, seven 2J and four 1J coupling constants (24 in all) calculated using B3LYP/D95** as a function of the and ψ Ramachandran dihedral angles of the acetyl(Ala) 3NH 2 capped trialanine peptide over the entire Ramachandran space. With the exception of three of these J couplings, all show significant dependence upon both dihedral angles. For each J coupling considered, a two dimensional grid with respect to and ψ angles can be used to interpolate the values for any pair of and ψ values. Such simple interpolation is shown to be very accurate. Most of these calculated J couplings should prove useful for improving the accuracy of the determination of peptide and protein structures from NMR measurements in solution over that provided by the common procedure of treating the J couplings as functions of a single dihedral angle by means of Karplus-type fittings
publishDate 2011
dc.date.none.fl_str_mv 2011
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
peer-reviewed
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/15962
http://hdl.handle.net/10256/15962
url http://hdl.handle.net/10256/15962
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1039/C1CP20520J
info:eu-repo/semantics/altIdentifier/issn/1463-9076
info:eu-repo/semantics/altIdentifier/eissn/1463-9084
info:eu-repo/grantAgreement/MICINN//MAT2008-04834
dc.rights.none.fl_str_mv Tots els drets reservats
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Tots els drets reservats
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry (RSC)
publisher.none.fl_str_mv Royal Society of Chemistry (RSC)
dc.source.none.fl_str_mv © Physical Chemistry Chemical Physics, 2011, vol. 13, núm. 39, p. 17484-17493
Articles publicats (D-Q)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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