NMR Coupling Constants, Karplus Equations, and Adjusted MD Statistics : Detecting Diagnostic Torsion Angles for the Solution Geometry of 6-[α-d-Mannopyranosyl]-d-Mannopyranose (Mannobiose)
© 2024 John Wiley & Sons Ltd.
| Publié dans: | Magnetic resonance in chemistry : MRC. - 1985. - 63(2025), 1 vom: 29. Jan., Seite 3-16 |
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| Auteur principal: | |
| Autres auteurs: | , , , , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2025
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| Accès à la collection: | Magnetic resonance in chemistry : MRC |
| Sujets: | Journal Article 13C 1H DFT /MD computation Karplus equation NMR hydroxyl protons low temperature oligosaccharides solution conformation |
| Résumé: | © 2024 John Wiley & Sons Ltd. The quantitative solution conformations of 2-(hydroxymethyl)-tetrahydropyran, α-methyl-d-mannopyranoside, and 6-[α-d-mannopyranosyl]-d-mannopyranose (mannobiose) are described. Parametrized Karplus equations for redundant spin pairs across the terminal ω-torsion and the glycosidic ω-torsion for mannobiose are developed, including ω/θ-hypersurfaces for the terminal hydroxymethylene group. Experimental NMR data, algorithmic spectral simulation (clustered Hamiltonian method), molecular dynamics (MD) simulations (GLYCAM06), energy minimizations by DFT, and adjusted torsion angle populations weighted over the Karplus-type equations are used. We demonstrate that spectral simulation is a powerful tool in the refinement of initial J values obtained from static GAIO DFT calculations. We also show that only as few as one of multiple redundant torsions can be diagnostic for conformational analysis of the disaccharide |
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| Description: | Date Revised 01.12.2024 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1097-458X |
| DOI: | 10.1002/mrc.5483 |