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Conformational Flexibility of Chitosan: A Molecular Modeling Study

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Authors:
  • Skovstrup, Søren ;
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    unknown
  • Hansen, Signe Grann ;
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    Department of Chemistry, Faculty of Science, Aarhus University, Aarhus University
  • Skrydstrup, Troels ;
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    Interdisciplinary Nanoscience Center, Faculty of Science, Aarhus University, Aarhus University
  • Schiøtt, Birgit
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    Interdisciplinary Nanoscience Center, Faculty of Science, Aarhus University, Aarhus University
DOI:
10.1021/bm100736w
Abstract:
Chitin and chitosan are naturally occurring polysaccharides composed of β-(1,4) linked N-acetylglucosamine units (GlcNAc) and, for chitosan, also glucosamine units (GlcN). In recent years, chitosan has attracted much interest because of its special physical and chemical properties related to drug delivery, wound healing, and tissue engineering. However, limited structural knowledge is available for chitosan because of its composition of the randomly mixed building blocks, GlcNAc and GlcN. In this study, we present exhaustive combined molecular dynamics and Monte Carlo simulations that unravel the conformational flexibility of the β-(1,4)-linkage in di-, tri-, and tetrasaccharide models of chitin and chitosan. The most flexible disaccharide unit was found to be GlcN-GlcNAc, populating four conformations. Furthermore, it is found that the conformational freedom of a glycosidic bond is independent of the flexibility of the neighboring linkages along the oligomer. The results are interpreted with respect to hydrogen bond formation and implications for polymer properties.
Type:
Journal article
Language:
English
Published in:
Biomacromolecules, 2010, Vol 11, Issue 11, p. 3196-3207
Main Research Area:
Science/technology
Publication Status:
Published
Review type:
Peer Review
Submission year:
2010
Scientific Level:
Scientific
ID:
112428428

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