Glycosaminoglycan conformation: do aqueous molecular dynamics simulations agree with x-ray fiber diffraction?


Glycosaminoglycan-protein interactions are biologically important and require an appreciation of glycan molecular shape in solution, which is presently unavailable. In previous studies we found strong similarity between aqueous molecular dynamics (MD) simulations and published x-ray diffraction refinements of hyaluronan. We have applied a similar approach… (More)


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