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

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 a...

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Detalles Bibliográficos
Autores principales: Zanardi, María Marta, Marcarino, Maribel O., Sarotti, Ariel M.
Formato: Artículo
Lenguaje:Inglés
Publicado: American Chemical Society 2022
Materias:
MOLECULAS
RESONANCIA MAGNETICA NUCLEAR
Acceso en línea:https://repositorio.uca.edu.ar/handle/123456789/14710
Aporte de:
Repositorio Institucional de la Universidad Católica Argentina (UCA) de Universidad Católica Argentina
id I33-R139-123456789-14710
record_format dspace
spelling I33-R139-123456789-147102023-04-26T15:26:28Z Redefining the Impact of Boltzmann Analysis in the stereochemical assignment of polar and flexible molecules by NMR calculations Zanardi, María Marta Marcarino, Maribel O. Sarotti, Ariel M. MOLECULAS RESONANCIA MAGNETICA NUCLEAR 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. 2022-08-19T19:21:38Z 2022-08-19T19:21:45Z 2022-08-19T19:21:38Z 2022-08-19T19:21:45Z 2019 Artículo 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 https://repositorio.uca.edu.ar/handle/123456789/14710 10.1021/acs.orglett.9b03866 eng info:eu-repo/semantics/closedAccess http://creativecommons.org/licenses/by-nc-sa/4.0/ application/pdf American Chemical Society Organic Letters. 2019, 22 (1)
institution Universidad Católica Argentina
institution_str I-33
repository_str R-139
collection Repositorio Institucional de la Universidad Católica Argentina (UCA)
language Inglés
topic MOLECULAS
RESONANCIA MAGNETICA NUCLEAR
spellingShingle MOLECULAS
RESONANCIA MAGNETICA NUCLEAR
Zanardi, María Marta
Marcarino, Maribel O.
Sarotti, Ariel M.
Redefining the Impact of Boltzmann Analysis in the stereochemical assignment of polar and flexible molecules by NMR calculations
topic_facet MOLECULAS
RESONANCIA MAGNETICA NUCLEAR
description 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.
format Artículo
author Zanardi, María Marta
Marcarino, Maribel O.
Sarotti, Ariel M.
author_facet Zanardi, María Marta
Marcarino, Maribel O.
Sarotti, Ariel M.
author_sort Zanardi, María Marta
title Redefining the Impact of Boltzmann Analysis in the stereochemical assignment of polar and flexible molecules by NMR calculations
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
publisher American Chemical Society
publishDate 2022
url https://repositorio.uca.edu.ar/handle/123456789/14710
work_keys_str_mv AT zanardimariamarta redefiningtheimpactofboltzmannanalysisinthestereochemicalassignmentofpolarandflexiblemoleculesbynmrcalculations
AT marcarinomaribelo redefiningtheimpactofboltzmannanalysisinthestereochemicalassignmentofpolarandflexiblemoleculesbynmrcalculations
AT sarottiarielm redefiningtheimpactofboltzmannanalysisinthestereochemicalassignmentofpolarandflexiblemoleculesbynmrcalculations
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