ArticleChemistry (Weinheim an der Bergstrasse, Germany)2022
Between Two Chairs: Combination of Theory and Experiment for the Determination of the Conformational Dynamics of Xylosides.
Article in Chemistry (Weinheim an der Bergstrasse, Germany), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- An Orthogonal 'Clickable' Xyloside Scaffold inMolecules (Basel, Switzerland) · 2026Article
- Contribution of Vicine, Convicine, and New Derivatives to the Bitter Off-Taste of Fava Bean Proteins.Journal of agricultural and food chemistry · 2026Article
- Synergy of Theory, NMR, and Rotational Spectroscopy to Unravel Structural Details of D-Altroside Puckering and Side Chain Orientation.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Bivalent Inhibitors of Mannose-Specific Bacterial Adhesion: A Xylose-Based Conformational Switch to Control Glycoligand Distance.Molecules (Basel, Switzerland) · 2025Article
- Between Two Chairs: Combination of Theory and Experiment for the Determination of the Conformational Dynamics of Xylosides.Chemistry (Weinheim an der Bergstrasse, Germany) · 2022Article
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Authors and funding
3 authors.
Funding
Abstract
The conformational properties of monosaccharides constitute fundamental features of oligosaccharides. While the energy landscape of monosaccharides can be altered by a specific biochemical environment or by chemical modifications, the analysis of resulting dynamic conformational equilibria is not feasible by experimental means alone. In this work, a series of β-d-xylopyranosides is used to outline how a combination of experimental NMR parameters and computed molecular properties can be used to determine conformers and quantify the composition of conformational equilibria. We demonstrate that identifying the most stable conformers using energy calculations is challenging and computing of NMR shieldings is typically not sensitive enough. On the other hand, computed spin-spin coupling constants for the xyloside ring can be used to unambiguously assign experimental NMR data of dynamic conformational equilibria and quantify the ratio of different conformers in the mixture. As a proof of principle, this procedure allowed to analyze a hitherto unknown dynamic equilibrium of a diamino-xyloside as a precursor of a molecular switch.
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