NMR and modelling studies of disaccharide conformation |
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| Authors: | Cheetham Norman W H Dasgupta Paramita Ball Graham E |
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| Institution: | School of Chemical Sciences, The University of New South Wales, Sydney 2052, Australia. n.cheetham@unsw.edu.au |
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| Abstract: | Long-range heteronuclear coupling constants were measured across the glycosidic linkages for a series of eight alpha- or beta-linked disaccharides in aqueous solution. Multiple 13C site-selective excitation experiments using 1H decoupling in conjunction with pulsed field gradient-enhanced spectroscopy were used to determine 3J(C,H) values. These were subsequently compared with the respective couplings calculated, using a Karplus relationship, from molecular dynamics simulations with the explicit inclusion of water. |
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| Keywords: | Disaccharides Conformation 1H NMR 13C NMR Long-range 13C-1H coupling constants Molecular dynamics |
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