On the Conformational Properties of Amylose and Cellulose Oligomers in Solution
- Winger, Moritz Laboratory of Physical Chemistry, Swiss Federal Institute of Technology Zürich, ETH, 8093 Zürich, Switzerland
- Christen, Markus Laboratory of Physical Chemistry, Swiss Federal Institute of Technology Zürich, ETH, 8093 Zürich, Switzerland
- van Gunsteren, Wilfred F. Laboratory of Physical Chemistry, Swiss Federal Institute of Technology Zürich, ETH, 8093 Zürich, Switzerland
Published in:
- International Journal of Carbohydrate Chemistry. - Hindawi Limited. - 2009, vol. 2009, p. 1-8
English
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.
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.
- Language
-
- English
- Open access status
- gold
- Identifiers
-
- DOI 10.1155/2009/307695
- ISSN 1687-9341
- Persistent URL
- https://roar.hep-bejune.ch/global/documents/220045
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