PREDICTED INFLUENCE OF MONOMER SEQUENCE DISTRIBUTION AND ACETYLATION ON THE EXTENSION OF NATURALLY-OCCURRING ALGINATES
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Carbohydr. Polym. 22 (1): 57 -- 66 (1993)

The effects of statistical monomer distribution and random substitution on the properties of carbohydrate co-polymers is illustrated by calculating the relative extension of different alginates selectively acetylated on one of the residues. The calculations were carried out using the rigid-residue approximation for primary sequences simulated for five natural alginates. The effect of acetylation was taken into account by calculating the perturbation of the nearest-neighbour residue interactions that result from interactions of the substituent groups with the polymer backbone. The calculations of the chain stiffness of the five different alginate sources shows the experimentally determined trends. Acetylation results in a restriction of the conformational freedom of the backbone residues, yielding an increase of up to 20% in the chain extension.
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