ArticleMarine drugs2021
NMR-Based Configurational Assignments of Natural Products: Gibbs Sampling and Bayesian Inference Using Floating Chirality Distance Geometry Calculations.
Article in Marine drugs, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Chiral Polyacetylene-PDMS-Copolymer-Gels as Enantiodifferentiating Alignment Media.Magnetic resonance in chemistry : MRC · 2025Article
- Spatially ResolvedMagnetic resonance in chemistry : MRC · 2025Article
- Programmable alignment media from self-assembled oligopeptide amphiphiles for the measurement of independent sets of residual dipolar couplings in organic solvents.Chemical science · 2022Article
- Approaches to Configuration Determinations of Flexible Marine Natural Products: Advances and Prospects.Marine drugs · 2022Review
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Authors and funding
3 authors.
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No grant is acknowledged in the PubMed record.
Abstract
Floating chirality restrained distance geometry (fc-rDG) calculations are used to directly evolve structures from NMR data such as NOE-derived intramolecular distances or anisotropic residual dipolar couplings (RDCs). In contrast to evaluating pre-calculated structures against NMR restraints, multiple configurations (diastereomers) and conformations are generated automatically within the experimental limits. In this report, we show that the "unphysical" rDG pseudo energies defined from NMR violations bear statistical significance, which allows assigning probabilities to configurational assignments made that are fully compatible with the method of Bayesian inference. These "diastereomeric differentiabilities" then even become almost independent of the actual values of the force constants used to model the restraints originating from NOE or RDC data.
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