Naturally-occurring glycans in humans are composed of the monosaccharides D-glucose (Glc), N-acetyl-D-glucosamine (GlcNAc), D-galactose (Gal), N-acetyl-D-galactosamine (GalNAc), D-mannose (Man), D-xylose (Xyl), L-fucose (Fuc), N-acetyl-D-neuraminic acid (Neu5Ac), D-glucuronic acid (GlcA), and L-iduronic acid (IdoA), all in their pyranose forms. One determinant of the conformational properties of human glycans are the glycosidic linkages connecting the constituent pyranose monosaccharides; another is the ring puckering of these pyranoses. I will discuss our exhaustive characterization of the ring puckering of both alpha and beta anomers of these monosaccharides along with their respective methyl glycosides using Adaptive Biasing Force molecular dynamics simulations with the CHARMM all-atom fixed-charge carbohydrate force field. Included in the discussion will be an analysis of the accuracy of the force field relative to recent high-quality experimental data, with an emphasis on IdoA and the related molecule, idose, since these two monosaccharides are known to exist in close equilibrium between different puckering conformations. I will also present preliminary data on the same with the CHARMM Drude polarizable force field.

Ring puckering properties of pyranose monosaccharides from human biology

ACS Spring 2022

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