摘要：

Hyaluronan is a mammalian extracellular maxtrix polysaccharide with unusual physiochemical properties. In this study, a five-nanosecond simulation of a hyaluronan decasaccharide in aqueous solution was compared with previous experimental data and hence used as a model system for studying carbohydratewater interactions. The predicted average conformation is in agreement with X-ray fiber diffraction and hydrodynamic predictions, but the calculated persistence length is larger than that inferred from experiments, as is expected from the lack of counterions in this simulation. Intramolecular hydrogen bonds were observed in the simulation across all sugar linkages, but they are predicted to be in exchange with water and with themselves. Some 80 distinct intramolecular hydrogen-bond interactions were documented over a period of 1 nanosecond in this short length of polymer. Therefore, it is predicted that individual intramolecular hydrogen bonds will be difficult to observe directly by nuclear magnetic resonanc...

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