Redefining the Impact of Boltzmann Analysis in the stereochemical assignment of polar and flexible molecules by NMR calculations

Autores
Zanardi, María Marta; Marcarino, Maribel O.; Sarotti, Ariel M.
Año de publicación
2019
Idioma
inglés
Tipo de recurso
artículo
Estado
versión aceptada
Descripción
Fil: Zanardi, María M. Pontificia Universidad Católica Argentina. Facultad de Química e Ingeniería del Rosario; Argentina
Fil: Marcarino, Maribel O. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Química Rosario; Argentina
Fil: Marcarino, Maribel O. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas; Argentina
Fil: Sarotti, Ariel M. Universidad ́ Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas; Argentina
Fil: Sarotti, Ariel M. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Química Rosario; Argentina
Abstract: The in silico assignment of polyhydroxylated compounds represents a major challenge given the thus far unsolved problem of inappropriate description of the conformational amplitudes. Herein, we report a conceptually novel stochastic approach based on the creation and evaluation of random artificial ensembles, which could provide a new paradigm for computing NMR properties of flexible molecules. The strategy was successfully tested under the DP4/DP4+ platforms using a large set of compounds belonging to the hyacinthacine family.
Fuente
Organic Letters. 2019, 22 (1)
Materia
MOLECULAS
RESONANCIA MAGNETICA NUCLEAR
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
Repositorio Institucional (UCA)
Institución
Pontificia Universidad Católica Argentina
OAI Identificador
oai:ucacris:123456789/14710
Acceder
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oai_identifier_str oai:ucacris:123456789/14710
network_acronym_str RIUCA
repository_id_str 2585
network_name_str Repositorio Institucional (UCA)
spelling Redefining the Impact of Boltzmann Analysis in the stereochemical assignment of polar and flexible molecules by NMR calculationsZanardi, María MartaMarcarino, Maribel O.Sarotti, Ariel M.MOLECULASRESONANCIA MAGNETICA NUCLEARFil: Zanardi, María M. Pontificia Universidad Católica Argentina. Facultad de Química e Ingeniería del Rosario; ArgentinaFil: Marcarino, Maribel O. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Química Rosario; ArgentinaFil: Marcarino, Maribel O. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas; ArgentinaFil: Sarotti, Ariel M. Universidad ́ Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas; ArgentinaFil: Sarotti, Ariel M. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Química Rosario; ArgentinaAbstract: The in silico assignment of polyhydroxylated compounds represents a major challenge given the thus far unsolved problem of inappropriate description of the conformational amplitudes. Herein, we report a conceptually novel stochastic approach based on the creation and evaluation of random artificial ensembles, which could provide a new paradigm for computing NMR properties of flexible molecules. The strategy was successfully tested under the DP4/DP4+ platforms using a large set of compounds belonging to the hyacinthacine family.American Chemical Society2019info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttps://repositorio.uca.edu.ar/handle/123456789/1471010.1021/acs.orglett.9b03866Zanardi, M.M., Marcarino, M.O., Sarotti, A. M. Redefining the Impact of Boltzmann Analysis in the Stereochemical Assignment of Polar and Flexible Molecules by NMR Calculations [en línea]. En: Organic Letters. 2019, 22 (1). Disponible en: https://repositorio.uca.edu.ar/handle/123456789/14710Organic Letters. 2019, 22 (1)reponame:Repositorio Institucional (UCA)instname:Pontificia Universidad Católica Argentinaenginfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/4.0/2025-07-03T10:58:45Zoai:ucacris:123456789/14710instacron:UCAInstitucionalhttps://repositorio.uca.edu.ar/Universidad privadaNo correspondehttps://repositorio.uca.edu.ar/oaiclaudia_fernandez@uca.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:25852025-07-03 10:58:45.499Repositorio Institucional (UCA) - Pontificia Universidad Católica Argentinafalse
dc.title.none.fl_str_mv Redefining the Impact of Boltzmann Analysis in the stereochemical assignment of polar and flexible molecules by NMR calculations
title Redefining the Impact of Boltzmann Analysis in the stereochemical assignment of polar and flexible molecules by NMR calculations
spellingShingle Redefining the Impact of Boltzmann Analysis in the stereochemical assignment of polar and flexible molecules by NMR calculations
Zanardi, María Marta
MOLECULAS
RESONANCIA MAGNETICA NUCLEAR
title_short Redefining the Impact of Boltzmann Analysis in the stereochemical assignment of polar and flexible molecules by NMR calculations
title_full Redefining the Impact of Boltzmann Analysis in the stereochemical assignment of polar and flexible molecules by NMR calculations
title_fullStr Redefining the Impact of Boltzmann Analysis in the stereochemical assignment of polar and flexible molecules by NMR calculations
title_full_unstemmed Redefining the Impact of Boltzmann Analysis in the stereochemical assignment of polar and flexible molecules by NMR calculations
title_sort Redefining the Impact of Boltzmann Analysis in the stereochemical assignment of polar and flexible molecules by NMR calculations
dc.creator.none.fl_str_mv Zanardi, María Marta
Marcarino, Maribel O.
Sarotti, Ariel M.
author Zanardi, María Marta
author_facet Zanardi, María Marta
Marcarino, Maribel O.
Sarotti, Ariel M.
author_role author
author2 Marcarino, Maribel O.
Sarotti, Ariel M.
author2_role author
author
dc.subject.none.fl_str_mv MOLECULAS
RESONANCIA MAGNETICA NUCLEAR
topic MOLECULAS
RESONANCIA MAGNETICA NUCLEAR
dc.description.none.fl_txt_mv Fil: Zanardi, María M. Pontificia Universidad Católica Argentina. Facultad de Química e Ingeniería del Rosario; Argentina
Fil: Marcarino, Maribel O. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Química Rosario; Argentina
Fil: Marcarino, Maribel O. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas; Argentina
Fil: Sarotti, Ariel M. Universidad ́ Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas; Argentina
Fil: Sarotti, Ariel M. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Química Rosario; Argentina
Abstract: The in silico assignment of polyhydroxylated compounds represents a major challenge given the thus far unsolved problem of inappropriate description of the conformational amplitudes. Herein, we report a conceptually novel stochastic approach based on the creation and evaluation of random artificial ensembles, which could provide a new paradigm for computing NMR properties of flexible molecules. The strategy was successfully tested under the DP4/DP4+ platforms using a large set of compounds belonging to the hyacinthacine family.
description Fil: Zanardi, María M. Pontificia Universidad Católica Argentina. Facultad de Química e Ingeniería del Rosario; Argentina
publishDate 2019
dc.date.none.fl_str_mv 2019
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://repositorio.uca.edu.ar/handle/123456789/14710
10.1021/acs.orglett.9b03866
Zanardi, M.M., Marcarino, M.O., Sarotti, A. M. Redefining the Impact of Boltzmann Analysis in the Stereochemical Assignment of Polar and Flexible Molecules by NMR Calculations [en línea]. En: Organic Letters. 2019, 22 (1). Disponible en: https://repositorio.uca.edu.ar/handle/123456789/14710
url https://repositorio.uca.edu.ar/handle/123456789/14710
identifier_str_mv 10.1021/acs.orglett.9b03866
Zanardi, M.M., Marcarino, M.O., Sarotti, A. M. Redefining the Impact of Boltzmann Analysis in the Stereochemical Assignment of Polar and Flexible Molecules by NMR Calculations [en línea]. En: Organic Letters. 2019, 22 (1). Disponible en: https://repositorio.uca.edu.ar/handle/123456789/14710
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/4.0/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/4.0/
dc.format.none.fl_str_mv 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 Organic Letters. 2019, 22 (1)
reponame:Repositorio Institucional (UCA)
instname:Pontificia Universidad Católica Argentina
reponame_str Repositorio Institucional (UCA)
collection Repositorio Institucional (UCA)
instname_str Pontificia Universidad Católica Argentina
repository.name.fl_str_mv Repositorio Institucional (UCA) - Pontificia Universidad Católica Argentina
repository.mail.fl_str_mv claudia_fernandez@uca.edu.ar
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score 13.13397

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