Journal
ORGANIC LETTERS
Volume 22, Issue 1, Pages 52-56Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.orglett.9b03866
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Funding
- UNR [BIO 316, BIO 500]
- ANPCyT [PICT-2016-0116, PICT-2017-1524]
- CONICET
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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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