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Glycobiology Advance Access published online on December 17, 2002
Glycobiology, doi:10.1093/glycob/cwg031
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Submitted on July 29, 2002
Revised on October 30, 2002
Accepted on November 21, 2002

© 2002 Oxford University Press

ORIGINAL ARTICLES

Predicting the molecular shape of polysaccharides from dynamic interactions with water

Andrew Almond 1* John K. Sheehan 2

1 Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU, United Kingdom
2 Department of Biochemistry and Biophysics, University of North Carolina at Chapel Hill, Chapel Hill, NC 27599, U.S.A.

* To whom correspondence should be addressed. E-mail: andrew.almond{at}bioch.ox.ac.uk.

Abstract

How simple monosaccharides, once polymerised, become the basis for structural materials remains a mystery. A framework is developed here to investigate the role of water in the emergence of dynamic structure in polysaccharides, using the important {beta}(1->4) linkage as an example. This linkage is studied within decasaccharide fragments of cellulose, chitin, mannan, xylan and hyaluronan, using molecular simulations in the presence of explicit water solvent.

Although cellulose, mannan, chitin and xylan are chemically similar, their intra-molecular hydrogen-bond dynamics and interaction with water are predicted to differ. Cellulose, mannan and chitin favour relatively static intra-molecular hydrogen-bonds, xylan prefers dynamic water bridges, and multiple water configurations are predicted at the {beta}(1->4) linkages of hyaluronan. With such a variety of predicted dynamics, the hypothesis that the {beta}(1->4) linkage is stabilised by intra-molecular hydrogen-bonds was rejected. Rather, it is proposed that favoured molecular configurations are consistent with maximum rotamer and water degrees of freedom, explaining observations made previously by X-ray diffraction.

Further, polysaccharides predicted to be conformationally restricted in simulations (cellulose, chitin and mannan) prefer the solid-state in reality, even as oligosaccharides. Those predicted to be more flexible (xylan and hyaluronan) are known to be soluble, even as high polymers. Therefore, an intriguing correlation between chemical composition, water organisation, polymer properties and biological function is proposed.


Keywords: Polysaccharide, cellulose, hyaluronan, xylan, water.
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