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Intramolecular hydrogen‐bonding (H‐bonding) is commonly regarded as a major determinant of the conformation of (bio)molecules. However, in an aqueous environment, solvent‐exposed H‐bonds are likely to represent only a marginal (possibly adverse) conformational driving as well as steering force. For example, the hydroxymethyl rotamers of glucose and galactose permitting the formation of an intramolecular...
This article describes a revised version 56A6CARBO_R of the GROMOS 56A6CARBO force field for hexopyranose‐based carbohydrates. The simulated properties of unfunctionalized hexopyranoses are unaltered with respect to 56A6CARBO. In the context of both O1‐alkylated hexopyranoses and oligosaccharides, the revision stabilizes the regular 4C1 chair for α‐anomers, with the opposite effect for β‐anomers....
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