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Updated: Sep 27, 2025

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
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Bayesian Inference Applied to NMR-Based Configurational Assignments by Floating Chirality Distance Geometry

Stefan Immel1, Matthias Köck2, Michael Reggelin1

  • 1Clemens Schöpf Institut für Organische Chemie und Biochemie, Technische Universität Darmstadt, Alarich-Weiss-Straße 4, 64287 Darmstadt, Germany.

Journal of the American Chemical Society
|April 12, 2022
PubMed
Summary

This study introduces a Bayesian inference method combined with floating chirality simulations to accurately determine 3D structures of natural products. This approach enhances the reliability of structural assignments from NMR data, reducing errors in chemical research.

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