Peptide models XXV. Side-chain conformational potential energy surface, E = E(χ1, χ2) of N-formyl-L-aspartic acidamide and its conjugate base N- formyl-L-aspartatamide in their γ(L...

Autores
Salpietro, Salvatore J.; Perczel, Andràs; Farkas, Od̈ön; Enriz, Ricardo Daniel; Csizmadia, Imre Gyula
Año de publicación
2000
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Ab initio molecular computations were carried out on the γ(L) backbone conformation of N-formyl-L-aspartic acidamide and its conjugate base N- formyl-L-aspartatamide at the HF/3-21G level of theory. All side-chain conformations were explored for the parent amino acid diamide and its conjugate base. Propionate ion, propionic acid, 3,3-difluoropropionate ion and 3,3-difluoropropionic acid were used to model the side-chain in the anionic and neutral compounds.
Fil: Salpietro, Salvatore J.. University of Toronto; Canadá
Fil: Perczel, Andràs. University of Oxford; Reino Unido. Eötvös Loránd Tudományegyetem; Hungría
Fil: Farkas, Od̈ön. Eötvös Loránd Tudományegyetem; Hungría. Wayne State University; Estados Unidos
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. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Departamento de Química; Argentina
Fil: Csizmadia, Imre Gyula. University of Toronto; Canadá
Materia
3,3- DIFLUOROPROPIONATE ION
3,3-DIFLUOROPROPIONIC ACID
BACKBONE STABILIZATION BY CARBOXYLATE AND CARBOXYLIC IONS
CONFORMATIONS FOR Γ(L) BACKBONE STRUCTURE
N-FORMYL-L-ASPARTATAMIDE
N-FORMYL-L-ASPARTIC ACIDAMIDE
PROPIONATE ION
PROPIONIC ACID
SIDE- CHAIN
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:11336/136296
Acceder
id CONICETDig_fe05fae241ea4e12f3f074fbfbda54b0
oai_identifier_str oai:ri.conicet.gov.ar:11336/136296
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Peptide models XXV. Side-chain conformational potential energy surface, E = E(χ1, χ2) of N-formyl-L-aspartic acidamide and its conjugate base N- formyl-L-aspartatamide in their γ(L) backbone conformationsSalpietro, Salvatore J.Perczel, AndràsFarkas, Od̈önEnriz, Ricardo DanielCsizmadia, Imre Gyula3,3- DIFLUOROPROPIONATE ION3,3-DIFLUOROPROPIONIC ACIDBACKBONE STABILIZATION BY CARBOXYLATE AND CARBOXYLIC IONSCONFORMATIONS FOR Γ(L) BACKBONE STRUCTUREN-FORMYL-L-ASPARTATAMIDEN-FORMYL-L-ASPARTIC ACIDAMIDEPROPIONATE IONPROPIONIC ACIDSIDE- CHAINhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Ab initio molecular computations were carried out on the γ(L) backbone conformation of N-formyl-L-aspartic acidamide and its conjugate base N- formyl-L-aspartatamide at the HF/3-21G level of theory. All side-chain conformations were explored for the parent amino acid diamide and its conjugate base. Propionate ion, propionic acid, 3,3-difluoropropionate ion and 3,3-difluoropropionic acid were used to model the side-chain in the anionic and neutral compounds.Fil: Salpietro, Salvatore J.. University of Toronto; CanadáFil: Perczel, Andràs. University of Oxford; Reino Unido. Eötvös Loránd Tudományegyetem; HungríaFil: Farkas, Od̈ön. Eötvös Loránd Tudományegyetem; Hungría. Wayne State University; Estados UnidosFil: 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. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Departamento de Química; ArgentinaFil: Csizmadia, Imre Gyula. University of Toronto; CanadáElsevier Science2000-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/136296Salpietro, Salvatore J.; Perczel, Andràs; Farkas, Od̈ön; Enriz, Ricardo Daniel; Csizmadia, Imre Gyula; Peptide models XXV. Side-chain conformational potential energy surface, E = E(χ1, χ2) of N-formyl-L-aspartic acidamide and its conjugate base N- formyl-L-aspartatamide in their γ(L) backbone conformations; Elsevier Science; Journal of Molecular Structure Theochem; 497; 1-3; 2-2000; 39-630166-1280CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0166128099001967info:eu-repo/semantics/altIdentifier/doi/10.1016/S0166-1280(99)00196-7info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:18:21Zoai:ri.conicet.gov.ar:11336/136296instacron: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:34982025-09-10 13:18:22.269CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Peptide models XXV. Side-chain conformational potential energy surface, E = E(χ1, χ2) of N-formyl-L-aspartic acidamide and its conjugate base N- formyl-L-aspartatamide in their γ(L) backbone conformations
title Peptide models XXV. Side-chain conformational potential energy surface, E = E(χ1, χ2) of N-formyl-L-aspartic acidamide and its conjugate base N- formyl-L-aspartatamide in their γ(L) backbone conformations
spellingShingle Peptide models XXV. Side-chain conformational potential energy surface, E = E(χ1, χ2) of N-formyl-L-aspartic acidamide and its conjugate base N- formyl-L-aspartatamide in their γ(L) backbone conformations
Salpietro, Salvatore J.
3,3- DIFLUOROPROPIONATE ION
3,3-DIFLUOROPROPIONIC ACID
BACKBONE STABILIZATION BY CARBOXYLATE AND CARBOXYLIC IONS
CONFORMATIONS FOR Γ(L) BACKBONE STRUCTURE
N-FORMYL-L-ASPARTATAMIDE
N-FORMYL-L-ASPARTIC ACIDAMIDE
PROPIONATE ION
PROPIONIC ACID
SIDE- CHAIN
title_short Peptide models XXV. Side-chain conformational potential energy surface, E = E(χ1, χ2) of N-formyl-L-aspartic acidamide and its conjugate base N- formyl-L-aspartatamide in their γ(L) backbone conformations
title_full Peptide models XXV. Side-chain conformational potential energy surface, E = E(χ1, χ2) of N-formyl-L-aspartic acidamide and its conjugate base N- formyl-L-aspartatamide in their γ(L) backbone conformations
title_fullStr Peptide models XXV. Side-chain conformational potential energy surface, E = E(χ1, χ2) of N-formyl-L-aspartic acidamide and its conjugate base N- formyl-L-aspartatamide in their γ(L) backbone conformations
title_full_unstemmed Peptide models XXV. Side-chain conformational potential energy surface, E = E(χ1, χ2) of N-formyl-L-aspartic acidamide and its conjugate base N- formyl-L-aspartatamide in their γ(L) backbone conformations
title_sort Peptide models XXV. Side-chain conformational potential energy surface, E = E(χ1, χ2) of N-formyl-L-aspartic acidamide and its conjugate base N- formyl-L-aspartatamide in their γ(L) backbone conformations
dc.creator.none.fl_str_mv Salpietro, Salvatore J.
Perczel, Andràs
Farkas, Od̈ön
Enriz, Ricardo Daniel
Csizmadia, Imre Gyula
author Salpietro, Salvatore J.
author_facet Salpietro, Salvatore J.
Perczel, Andràs
Farkas, Od̈ön
Enriz, Ricardo Daniel
Csizmadia, Imre Gyula
author_role author
author2 Perczel, Andràs
Farkas, Od̈ön
Enriz, Ricardo Daniel
Csizmadia, Imre Gyula
author2_role author
author
author
author
dc.subject.none.fl_str_mv 3,3- DIFLUOROPROPIONATE ION
3,3-DIFLUOROPROPIONIC ACID
BACKBONE STABILIZATION BY CARBOXYLATE AND CARBOXYLIC IONS
CONFORMATIONS FOR Γ(L) BACKBONE STRUCTURE
N-FORMYL-L-ASPARTATAMIDE
N-FORMYL-L-ASPARTIC ACIDAMIDE
PROPIONATE ION
PROPIONIC ACID
SIDE- CHAIN
topic 3,3- DIFLUOROPROPIONATE ION
3,3-DIFLUOROPROPIONIC ACID
BACKBONE STABILIZATION BY CARBOXYLATE AND CARBOXYLIC IONS
CONFORMATIONS FOR Γ(L) BACKBONE STRUCTURE
N-FORMYL-L-ASPARTATAMIDE
N-FORMYL-L-ASPARTIC ACIDAMIDE
PROPIONATE ION
PROPIONIC ACID
SIDE- CHAIN
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Ab initio molecular computations were carried out on the γ(L) backbone conformation of N-formyl-L-aspartic acidamide and its conjugate base N- formyl-L-aspartatamide at the HF/3-21G level of theory. All side-chain conformations were explored for the parent amino acid diamide and its conjugate base. Propionate ion, propionic acid, 3,3-difluoropropionate ion and 3,3-difluoropropionic acid were used to model the side-chain in the anionic and neutral compounds.
Fil: Salpietro, Salvatore J.. University of Toronto; Canadá
Fil: Perczel, Andràs. University of Oxford; Reino Unido. Eötvös Loránd Tudományegyetem; Hungría
Fil: Farkas, Od̈ön. Eötvös Loránd Tudományegyetem; Hungría. Wayne State University; Estados Unidos
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. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Departamento de Química; Argentina
Fil: Csizmadia, Imre Gyula. University of Toronto; Canadá
description Ab initio molecular computations were carried out on the γ(L) backbone conformation of N-formyl-L-aspartic acidamide and its conjugate base N- formyl-L-aspartatamide at the HF/3-21G level of theory. All side-chain conformations were explored for the parent amino acid diamide and its conjugate base. Propionate ion, propionic acid, 3,3-difluoropropionate ion and 3,3-difluoropropionic acid were used to model the side-chain in the anionic and neutral compounds.
publishDate 2000
dc.date.none.fl_str_mv 2000-02
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/11336/136296
Salpietro, Salvatore J.; Perczel, Andràs; Farkas, Od̈ön; Enriz, Ricardo Daniel; Csizmadia, Imre Gyula; Peptide models XXV. Side-chain conformational potential energy surface, E = E(χ1, χ2) of N-formyl-L-aspartic acidamide and its conjugate base N- formyl-L-aspartatamide in their γ(L) backbone conformations; Elsevier Science; Journal of Molecular Structure Theochem; 497; 1-3; 2-2000; 39-63
0166-1280
CONICET Digital
CONICET
url http://hdl.handle.net/11336/136296
identifier_str_mv Salpietro, Salvatore J.; Perczel, Andràs; Farkas, Od̈ön; Enriz, Ricardo Daniel; Csizmadia, Imre Gyula; Peptide models XXV. Side-chain conformational potential energy surface, E = E(χ1, χ2) of N-formyl-L-aspartic acidamide and its conjugate base N- formyl-L-aspartatamide in their γ(L) backbone conformations; Elsevier Science; Journal of Molecular Structure Theochem; 497; 1-3; 2-2000; 39-63
0166-1280
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://www.sciencedirect.com/science/article/abs/pii/S0166128099001967
info:eu-repo/semantics/altIdentifier/doi/10.1016/S0166-1280(99)00196-7
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 Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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
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score 12.993085

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