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The conformation of models of the epoxy-derivative of the glycosaminoglycan heparin has been studied by molecular mechanics calculations using a MM2-like force field extended with parameters for the oxirane ring. Two dimers, two trimers and several higher homologs modeling heparin epoxide were investigated, assuming the preferred 5 H 0 ring form of 2,3-anhydro-α-l-guluronic acid residue...
1H and 13 C NMR relaxation measurements at various magnetic fields have been used to characterize the nature of overall and internal motions in heparin epoxide in aqueous solution. A two-dimensional homonuclear NOESY experiment showed a considerable number of cross-relaxing protons in the molecule. The inter-proton distances calculated from NOE data were compared with those obtained...
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