Exploration of the full conformational space of N-acetyl-L-glutamine-N-methylamide. An ab initio and density functional theory study

Autores
Klipfel, Marco W.; Zamora, Miguel Angel; Rodriguez, Ana Maria; Fidanza, Noemí G.; Enriz, Ricardo Daniel; Csizmadia, Imre G.
Año de publicación
2003
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The full conformational space of N-acetyl-L-glutamine-N-methylamide was explored by ab initio (RHF/3-21G and RHF/6-31G(d)) and DFT (B3LYP/6-31G(d)) computations. On the Ramachandran hypersurface of four independent variables, E = E(φ,ψ,χ1,χ2), 59 conformers were located instead of the expected 34 = 81 stable structures. The relative stabilities of the various conformers were analyzed in terms of side chain/backbone interactions covering different hydrogen bonding types by using the theory of atoms in molecules (AIM) and molecular electrostatic potentials (MEPs). The theoretical results were compared with some experimental data (NMR and X-ray).
Fil: Klipfel, Marco W.. Universidad Nacional de San Luis; Argentina
Fil: Zamora, Miguel Angel. Universidad Nacional de San Luis; Argentina
Fil: Rodriguez, Ana Maria. Universidad Nacional de San Luis; Argentina
Fil: Fidanza, Noemí G.. Universidad Nacional del Nordeste; Argentina
Fil: Enriz, Ricardo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis; Argentina
Fil: Csizmadia, Imre G.. University of Toronto; Canadá. Universidad de Szeged; Hungría
Materia
GLUTAMINE
AB INITIO CALCULATIONS
DENSITY FUNCTIONAL THEORY CALCULATIONS
CONFORMOTIONAL STUDY
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/128536
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/128536
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Exploration of the full conformational space of N-acetyl-L-glutamine-N-methylamide. An ab initio and density functional theory studyKlipfel, Marco W.Zamora, Miguel AngelRodriguez, Ana MariaFidanza, Noemí G.Enriz, Ricardo DanielCsizmadia, Imre G.GLUTAMINEAB INITIO CALCULATIONSDENSITY FUNCTIONAL THEORY CALCULATIONSCONFORMOTIONAL STUDYhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The full conformational space of N-acetyl-L-glutamine-N-methylamide was explored by ab initio (RHF/3-21G and RHF/6-31G(d)) and DFT (B3LYP/6-31G(d)) computations. On the Ramachandran hypersurface of four independent variables, E = E(φ,ψ,χ1,χ2), 59 conformers were located instead of the expected 34 = 81 stable structures. The relative stabilities of the various conformers were analyzed in terms of side chain/backbone interactions covering different hydrogen bonding types by using the theory of atoms in molecules (AIM) and molecular electrostatic potentials (MEPs). The theoretical results were compared with some experimental data (NMR and X-ray).Fil: Klipfel, Marco W.. Universidad Nacional de San Luis; ArgentinaFil: Zamora, Miguel Angel. Universidad Nacional de San Luis; ArgentinaFil: Rodriguez, Ana Maria. Universidad Nacional de San Luis; ArgentinaFil: Fidanza, Noemí G.. Universidad Nacional del Nordeste; ArgentinaFil: Enriz, Ricardo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis; ArgentinaFil: Csizmadia, Imre G.. University of Toronto; Canadá. Universidad de Szeged; HungríaAmerican Chemical Society2003-06-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/128536Klipfel, Marco W.; Zamora, Miguel Angel; Rodriguez, Ana Maria; Fidanza, Noemí G.; Enriz, Ricardo Daniel; et al.; Exploration of the full conformational space of N-acetyl-L-glutamine-N-methylamide. An ab initio and density functional theory study; American Chemical Society; Journal of Physical Chemistry A; 107; 25; 3-6-2003; 5079-50911089-56391520-5215CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp030111vinfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp030111vinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:53:05Zoai:ri.conicet.gov.ar:11336/128536instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 09:53:05.498CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Exploration of the full conformational space of N-acetyl-L-glutamine-N-methylamide. An ab initio and density functional theory study
title Exploration of the full conformational space of N-acetyl-L-glutamine-N-methylamide. An ab initio and density functional theory study
spellingShingle Exploration of the full conformational space of N-acetyl-L-glutamine-N-methylamide. An ab initio and density functional theory study
Klipfel, Marco W.
GLUTAMINE
AB INITIO CALCULATIONS
DENSITY FUNCTIONAL THEORY CALCULATIONS
CONFORMOTIONAL STUDY
title_short Exploration of the full conformational space of N-acetyl-L-glutamine-N-methylamide. An ab initio and density functional theory study
title_full Exploration of the full conformational space of N-acetyl-L-glutamine-N-methylamide. An ab initio and density functional theory study
title_fullStr Exploration of the full conformational space of N-acetyl-L-glutamine-N-methylamide. An ab initio and density functional theory study
title_full_unstemmed Exploration of the full conformational space of N-acetyl-L-glutamine-N-methylamide. An ab initio and density functional theory study
title_sort Exploration of the full conformational space of N-acetyl-L-glutamine-N-methylamide. An ab initio and density functional theory study
dc.creator.none.fl_str_mv Klipfel, Marco W.
Zamora, Miguel Angel
Rodriguez, Ana Maria
Fidanza, Noemí G.
Enriz, Ricardo Daniel
Csizmadia, Imre G.
author Klipfel, Marco W.
author_facet Klipfel, Marco W.
Zamora, Miguel Angel
Rodriguez, Ana Maria
Fidanza, Noemí G.
Enriz, Ricardo Daniel
Csizmadia, Imre G.
author_role author
author2 Zamora, Miguel Angel
Rodriguez, Ana Maria
Fidanza, Noemí G.
Enriz, Ricardo Daniel
Csizmadia, Imre G.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv GLUTAMINE
AB INITIO CALCULATIONS
DENSITY FUNCTIONAL THEORY CALCULATIONS
CONFORMOTIONAL STUDY
topic GLUTAMINE
AB INITIO CALCULATIONS
DENSITY FUNCTIONAL THEORY CALCULATIONS
CONFORMOTIONAL STUDY
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The full conformational space of N-acetyl-L-glutamine-N-methylamide was explored by ab initio (RHF/3-21G and RHF/6-31G(d)) and DFT (B3LYP/6-31G(d)) computations. On the Ramachandran hypersurface of four independent variables, E = E(φ,ψ,χ1,χ2), 59 conformers were located instead of the expected 34 = 81 stable structures. The relative stabilities of the various conformers were analyzed in terms of side chain/backbone interactions covering different hydrogen bonding types by using the theory of atoms in molecules (AIM) and molecular electrostatic potentials (MEPs). The theoretical results were compared with some experimental data (NMR and X-ray).
Fil: Klipfel, Marco W.. Universidad Nacional de San Luis; Argentina
Fil: Zamora, Miguel Angel. Universidad Nacional de San Luis; Argentina
Fil: Rodriguez, Ana Maria. Universidad Nacional de San Luis; Argentina
Fil: Fidanza, Noemí G.. Universidad Nacional del Nordeste; Argentina
Fil: Enriz, Ricardo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis; Argentina
Fil: Csizmadia, Imre G.. University of Toronto; Canadá. Universidad de Szeged; Hungría
description The full conformational space of N-acetyl-L-glutamine-N-methylamide was explored by ab initio (RHF/3-21G and RHF/6-31G(d)) and DFT (B3LYP/6-31G(d)) computations. On the Ramachandran hypersurface of four independent variables, E = E(φ,ψ,χ1,χ2), 59 conformers were located instead of the expected 34 = 81 stable structures. The relative stabilities of the various conformers were analyzed in terms of side chain/backbone interactions covering different hydrogen bonding types by using the theory of atoms in molecules (AIM) and molecular electrostatic potentials (MEPs). The theoretical results were compared with some experimental data (NMR and X-ray).
publishDate 2003
dc.date.none.fl_str_mv 2003-06-03
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/128536
Klipfel, Marco W.; Zamora, Miguel Angel; Rodriguez, Ana Maria; Fidanza, Noemí G.; Enriz, Ricardo Daniel; et al.; Exploration of the full conformational space of N-acetyl-L-glutamine-N-methylamide. An ab initio and density functional theory study; American Chemical Society; Journal of Physical Chemistry A; 107; 25; 3-6-2003; 5079-5091
1089-5639
1520-5215
CONICET Digital
CONICET
url http://hdl.handle.net/11336/128536
identifier_str_mv Klipfel, Marco W.; Zamora, Miguel Angel; Rodriguez, Ana Maria; Fidanza, Noemí G.; Enriz, Ricardo Daniel; et al.; Exploration of the full conformational space of N-acetyl-L-glutamine-N-methylamide. An ab initio and density functional theory study; American Chemical Society; Journal of Physical Chemistry A; 107; 25; 3-6-2003; 5079-5091
1089-5639
1520-5215
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp030111v
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp030111v
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1842269200529227776
score 13.13397

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