Molecular dynamics simulations of forced conformational transitions in 1,6-linked polysaccharides

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Recent atomic force microscopy stretching measurements of single polysaccharide molecules suggest that their elasticity is governed by force-induced conformational transitions of the pyranose ring. However, the mechanism of these transitions and the mechanics of the pyranose ring are not fully understood. Here we use steered molecular dynamics simulations of the stretching process to unravel the mechanism of forced conformational transitions in 1,6 linked polysaccharides. In contrast to most sugars, 1,6 linked polysaccharides have an extra bond in their inter-residue linkage, C5-C6, around which restricted rotations occur and this additional degree of freedom increases the mechanical complexity of these polymers. By comparing the computational results with the atomic force microscopy data we determine that forced rotations around the C5-C6 bond have a significant and different impact on the elasticity of alpha- and beta-linked polysaccharides. beta-linkages of a polysaccharide pustulan force the rotation around the C5 - C6 bonds and produce a Hookean-like elasticity but do not affect the conformation of the pyranose rings. However, alpha-linkages of dextran induce compound conformational transitions that include simultaneous rotations around the C5 - C6 bonds and chair-boat transitions of the pyranose rings. These previously not-recognized transitions are responsible for the characteristic plateau in the force-extension relationship of dextran.
Publisher
CELL PRESS
Issue Date
2004-09
Language
English
Article Type
Article
Citation

BIOPHYSICAL JOURNAL, v.87, no.3, pp.1456 - 1465

ISSN
0006-3495
DOI
10.1529/biophysj.104.042879
URI
http://hdl.handle.net/10203/312458
Appears in Collection
BS-Journal Papers(저널논문)
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