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International Journal of Carbohydrate Chemistry
Volume 2009 (2009), Article ID 307695, 8 pages
http://dx.doi.org/10.1155/2009/307695
Research Article

On the Conformational Properties of Amylose and Cellulose Oligomers in Solution

Laboratory of Physical Chemistry, Swiss Federal Institute of Technology Zürich, ETH, 8093 Zürich, Switzerland

Received 23 October 2008; Revised 10 February 2009; Accepted 1 April 2009

Academic Editor: Robert J. Woods

Copyright © 2009 Moritz Winger et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

Molecular dynamics (MD) simulations were used to monitor the stability and conformation of double-stranded and single-stranded amyloses and single-stranded cellulose oligomers containing 9 sugar moieties in solution as a function of solvent composition, ionic strength, temperature, and methylation state. This study along with other previous studies suggests that hydrogen bonds are crucial for guaranteeing the stability of the amylose double helix. Single-stranded amylose forms a helical structure as well, and cellulose stays highly elongated throughout the simulation time, a behavior that was also observed experimentally. In terms of coordination of solute hydroxyl groups with ions, amylose shows entropy-driven coordination of calcium and sulfate ions, whereas cellulose-ion coordination seems to be enthalpy-dominated. This indicates that entropy considerations cannot be neglected when explaining the structural differences between amyloses and celluloses.