Peptide models XXIX. cis-trans Isomerism of peptide bonds: Ab initio study on small peptide model compound; the 3D-Ramachandran map of formylglycinamide

Autores
Baldoni, Hector Armando; Zamarbide, Graciela Nidia; Enriz, Ricardo Daniel; Jauregui, Esteban Adrian; Farkas, Od̈ön; Perczel, András; Salpietro, Salvatore J.; Csizmadia, Imre Gyula
Año de publicación
2000
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Thermodynamic separations for cis and trans-amides and formylglycinamide range from 0.00 to 4.77 kcal/mol as computed at various levels of theory. The barriers for trans ← cis-isomerization, for the same set of compounds, computed at various levels of theory, were found between 15.69 and 22.67 kcal/mol. The cis- and trans-Ramachandran maps of formylglycinamide are compared and the topology of the ab initio 3D-Ramachandran map is presented for the first time.
Fil: Baldoni, Hector Armando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi". Universidad Nacional de San Luis. Facultad de Ciencias Físico, Matemáticas y Naturales. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi"; Argentina
Fil: Zamarbide, Graciela Nidia. Universidad Nacional de San Luis; 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: Jauregui, Esteban Adrian. Universidad Nacional de San Luis; Argentina
Fil: Farkas, Od̈ön. Eötvös Lorand University; Hungría
Fil: Perczel, András. Universidad Nacional de San Luis; Argentina. Eötvös Lorand University; Hungría
Fil: Salpietro, Salvatore J.. University of Toronto; Canadá
Fil: Csizmadia, Imre Gyula. University of Toronto; Canadá
Materia
TRANS- AND CIS-RAMACHANDRAN MAPS
TOPOLOGY OF A 3D-RAMACHANDRAN MAP
RELATIVE STABILITY OF CIS- AND TRANS-PEPTIDE BONDS
BARRIERS TO TRANS- TO CIS-ISOMERIZATION
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:11336/134971
Acceder
id CONICETDig_be85f79b0eb5000ceb2ab7459258c89b
oai_identifier_str oai:ri.conicet.gov.ar:11336/134971
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Peptide models XXIX. cis-trans Isomerism of peptide bonds: Ab initio study on small peptide model compound; the 3D-Ramachandran map of formylglycinamideBaldoni, Hector ArmandoZamarbide, Graciela NidiaEnriz, Ricardo DanielJauregui, Esteban AdrianFarkas, Od̈önPerczel, AndrásSalpietro, Salvatore J.Csizmadia, Imre GyulaTRANS- AND CIS-RAMACHANDRAN MAPSTOPOLOGY OF A 3D-RAMACHANDRAN MAPRELATIVE STABILITY OF CIS- AND TRANS-PEPTIDE BONDSBARRIERS TO TRANS- TO CIS-ISOMERIZATIONhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Thermodynamic separations for cis and trans-amides and formylglycinamide range from 0.00 to 4.77 kcal/mol as computed at various levels of theory. The barriers for trans ← cis-isomerization, for the same set of compounds, computed at various levels of theory, were found between 15.69 and 22.67 kcal/mol. The cis- and trans-Ramachandran maps of formylglycinamide are compared and the topology of the ab initio 3D-Ramachandran map is presented for the first time.Fil: Baldoni, Hector Armando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi". Universidad Nacional de San Luis. Facultad de Ciencias Físico, Matemáticas y Naturales. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi"; ArgentinaFil: Zamarbide, Graciela Nidia. Universidad Nacional de San Luis; 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: Jauregui, Esteban Adrian. Universidad Nacional de San Luis; ArgentinaFil: Farkas, Od̈ön. Eötvös Lorand University; HungríaFil: Perczel, András. Universidad Nacional de San Luis; Argentina. Eötvös Lorand University; HungríaFil: Salpietro, Salvatore J.. University of Toronto; CanadáFil: Csizmadia, Imre Gyula. University of Toronto; CanadáElsevier Science2000-04-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/134971Baldoni, Hector Armando; Zamarbide, Graciela Nidia; Enriz, Ricardo Daniel; Jauregui, Esteban Adrian; Farkas, Od̈ön; et al.; Peptide models XXIX. cis-trans Isomerism of peptide bonds: Ab initio study on small peptide model compound; the 3D-Ramachandran map of formylglycinamide; Elsevier Science; Journal of Molecular Structure Theochem; 500; 1-3; 3-4-2000; 97-1110166-1280CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0166128000003729info:eu-repo/semantics/altIdentifier/doi/10.1016/S0166-1280(00)00372-9info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:13:03Zoai:ri.conicet.gov.ar:11336/134971instacron: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:34982025-09-29 10:13:04.186CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Peptide models XXIX. cis-trans Isomerism of peptide bonds: Ab initio study on small peptide model compound; the 3D-Ramachandran map of formylglycinamide
title Peptide models XXIX. cis-trans Isomerism of peptide bonds: Ab initio study on small peptide model compound; the 3D-Ramachandran map of formylglycinamide
spellingShingle Peptide models XXIX. cis-trans Isomerism of peptide bonds: Ab initio study on small peptide model compound; the 3D-Ramachandran map of formylglycinamide
Baldoni, Hector Armando
TRANS- AND CIS-RAMACHANDRAN MAPS
TOPOLOGY OF A 3D-RAMACHANDRAN MAP
RELATIVE STABILITY OF CIS- AND TRANS-PEPTIDE BONDS
BARRIERS TO TRANS- TO CIS-ISOMERIZATION
title_short Peptide models XXIX. cis-trans Isomerism of peptide bonds: Ab initio study on small peptide model compound; the 3D-Ramachandran map of formylglycinamide
title_full Peptide models XXIX. cis-trans Isomerism of peptide bonds: Ab initio study on small peptide model compound; the 3D-Ramachandran map of formylglycinamide
title_fullStr Peptide models XXIX. cis-trans Isomerism of peptide bonds: Ab initio study on small peptide model compound; the 3D-Ramachandran map of formylglycinamide
title_full_unstemmed Peptide models XXIX. cis-trans Isomerism of peptide bonds: Ab initio study on small peptide model compound; the 3D-Ramachandran map of formylglycinamide
title_sort Peptide models XXIX. cis-trans Isomerism of peptide bonds: Ab initio study on small peptide model compound; the 3D-Ramachandran map of formylglycinamide
dc.creator.none.fl_str_mv Baldoni, Hector Armando
Zamarbide, Graciela Nidia
Enriz, Ricardo Daniel
Jauregui, Esteban Adrian
Farkas, Od̈ön
Perczel, András
Salpietro, Salvatore J.
Csizmadia, Imre Gyula
author Baldoni, Hector Armando
author_facet Baldoni, Hector Armando
Zamarbide, Graciela Nidia
Enriz, Ricardo Daniel
Jauregui, Esteban Adrian
Farkas, Od̈ön
Perczel, András
Salpietro, Salvatore J.
Csizmadia, Imre Gyula
author_role author
author2 Zamarbide, Graciela Nidia
Enriz, Ricardo Daniel
Jauregui, Esteban Adrian
Farkas, Od̈ön
Perczel, András
Salpietro, Salvatore J.
Csizmadia, Imre Gyula
author2_role author
author
author
author
author
author
author
dc.subject.none.fl_str_mv TRANS- AND CIS-RAMACHANDRAN MAPS
TOPOLOGY OF A 3D-RAMACHANDRAN MAP
RELATIVE STABILITY OF CIS- AND TRANS-PEPTIDE BONDS
BARRIERS TO TRANS- TO CIS-ISOMERIZATION
topic TRANS- AND CIS-RAMACHANDRAN MAPS
TOPOLOGY OF A 3D-RAMACHANDRAN MAP
RELATIVE STABILITY OF CIS- AND TRANS-PEPTIDE BONDS
BARRIERS TO TRANS- TO CIS-ISOMERIZATION
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Thermodynamic separations for cis and trans-amides and formylglycinamide range from 0.00 to 4.77 kcal/mol as computed at various levels of theory. The barriers for trans ← cis-isomerization, for the same set of compounds, computed at various levels of theory, were found between 15.69 and 22.67 kcal/mol. The cis- and trans-Ramachandran maps of formylglycinamide are compared and the topology of the ab initio 3D-Ramachandran map is presented for the first time.
Fil: Baldoni, Hector Armando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi". Universidad Nacional de San Luis. Facultad de Ciencias Físico, Matemáticas y Naturales. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi"; Argentina
Fil: Zamarbide, Graciela Nidia. Universidad Nacional de San Luis; 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: Jauregui, Esteban Adrian. Universidad Nacional de San Luis; Argentina
Fil: Farkas, Od̈ön. Eötvös Lorand University; Hungría
Fil: Perczel, András. Universidad Nacional de San Luis; Argentina. Eötvös Lorand University; Hungría
Fil: Salpietro, Salvatore J.. University of Toronto; Canadá
Fil: Csizmadia, Imre Gyula. University of Toronto; Canadá
description Thermodynamic separations for cis and trans-amides and formylglycinamide range from 0.00 to 4.77 kcal/mol as computed at various levels of theory. The barriers for trans ← cis-isomerization, for the same set of compounds, computed at various levels of theory, were found between 15.69 and 22.67 kcal/mol. The cis- and trans-Ramachandran maps of formylglycinamide are compared and the topology of the ab initio 3D-Ramachandran map is presented for the first time.
publishDate 2000
dc.date.none.fl_str_mv 2000-04-03
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/11336/134971
Baldoni, Hector Armando; Zamarbide, Graciela Nidia; Enriz, Ricardo Daniel; Jauregui, Esteban Adrian; Farkas, Od̈ön; et al.; Peptide models XXIX. cis-trans Isomerism of peptide bonds: Ab initio study on small peptide model compound; the 3D-Ramachandran map of formylglycinamide; Elsevier Science; Journal of Molecular Structure Theochem; 500; 1-3; 3-4-2000; 97-111
0166-1280
CONICET Digital
CONICET
url http://hdl.handle.net/11336/134971
identifier_str_mv Baldoni, Hector Armando; Zamarbide, Graciela Nidia; Enriz, Ricardo Daniel; Jauregui, Esteban Adrian; Farkas, Od̈ön; et al.; Peptide models XXIX. cis-trans Isomerism of peptide bonds: Ab initio study on small peptide model compound; the 3D-Ramachandran map of formylglycinamide; Elsevier Science; Journal of Molecular Structure Theochem; 500; 1-3; 3-4-2000; 97-111
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/S0166128000003729
info:eu-repo/semantics/altIdentifier/doi/10.1016/S0166-1280(00)00372-9
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 13.070432

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