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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| Autores principales: | , , |
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| Formato: | Artículo |
| Lenguaje: | Inglés |
| Publicado: |
American Chemical Society
2022
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| Materias: | |
| Acceso en línea: | https://repositorio.uca.edu.ar/handle/123456789/14710 |
| Aporte de: |
| Sumario: | 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. |
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