ArticleJournal of chemical information and modeling2026
Resolving Conformational Preferences of Monosaccharides from
Article in Journal of chemical information and modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Solution-state NMR spectroscopy is a powerful experimental technique that provides insight into the molecular structure and dynamics of saccharides in aqueous solution. Computational tools commonly used for modeling carbohydrate conformations, such as molecular dynamics (MD) simulations and quantum mechanical (QM) calculations, provide information on the inherent dynamics of conformational changes and structure-dependent NMR parameters, respectively; however, understanding how NMR parameters depend on dynamic conformational behavior remains challenging. Herein, we present an integrated MD and QM approach to accurately determine NMR parameters, in particular
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