analysis of the -glycosidic linkages of oligosaccharides using nonconventional NMR -couplings: and MD models of .

analysis (Meredith , 2022, , 3135-3141) is a new NMR-based method to treat ensembles of redundant NMR spin-coupling constants (-couplings) to obtain experiment-based probability distributions of molecular torsion angles in solution. Work reported to date on modeling the conformations of -glycosidic linkages of oligosaccharides using three conventional -coupling constraints ( , , ) has shown that the method gives mean torsion angles and circular standard deviations (CSDs) for in very good agreement with those obtained by MD simulation. On the other hand, CSDs for determined by analysis have consistently been much larger than those determined by MD, calling into question either the reliability of analysis or MD to accurately predict this behavior.