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• W4200202277 endingPage "14" @default.
• W4200202277 startingPage "14" @default.
• W4200202277 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." @default.
• W4200202277 created "2021-12-31" @default.
• W4200202277 creator A5018938852 @default.
• W4200202277 creator A5032622706 @default.
• W4200202277 creator A5050970336 @default.
• W4200202277 date "2021-12-22" @default.
• W4200202277 modified "2023-10-14" @default.
• W4200202277 title "NMR-Based Configurational Assignments of Natural Products: Gibbs Sampling and Bayesian Inference Using Floating Chirality Distance Geometry Calculations" @default.
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