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Structures of heparin disaccharide have been analyzed by DFT using the B3LYP/6-311++G ∗∗ method. The optimized geometries of two forms of this disaccharide, differing in the conformation ( 1 C 4 and 2 S 0 ) of the IdoA2S residue, confirmed considerable influences of the sulfate and the carboxylate groups upon the pyranose ring geometries. The computed energies...
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