Conformational Flexibility of Chitosan: A Molecular Modeling Study

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Conformational Flexibility of Chitosan: A Molecular Modeling Study. / Skovstrup, Søren; Hansen, Signe Grann; Skrydstrup, Troels; Schiøtt, Birgit.

In: Biomacromolecules, Vol. 11, No. 11, 20.10.2010, p. 3196-3207.

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

Harvard

Skovstrup, S, Hansen, SG, Skrydstrup, T & Schiøtt, B 2010, 'Conformational Flexibility of Chitosan: A Molecular Modeling Study', Biomacromolecules, vol. 11, no. 11, pp. 3196-3207. https://doi.org/10.1021/bm100736w

APA

CBE

MLA

Skovstrup, Søren et al. "Conformational Flexibility of Chitosan: A Molecular Modeling Study". Biomacromolecules. 2010, 11(11). 3196-3207. https://doi.org/10.1021/bm100736w

Vancouver

Author

Skovstrup, Søren ; Hansen, Signe Grann ; Skrydstrup, Troels ; Schiøtt, Birgit. / Conformational Flexibility of Chitosan: A Molecular Modeling Study. In: Biomacromolecules. 2010 ; Vol. 11, No. 11. pp. 3196-3207.

Bibtex

@article{5104887f297747a1b657c96b30077f69,
title = "Conformational Flexibility of Chitosan: A Molecular Modeling Study",
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.",
author = "S{\o}ren Skovstrup and Hansen, {Signe Grann} and Troels Skrydstrup and Birgit Schi{\o}tt",
year = "2010",
month = "10",
day = "20",
doi = "10.1021/bm100736w",
language = "English",
volume = "11",
pages = "3196--3207",
journal = "Biomacromolecules",
issn = "1525-7797",
publisher = "AMER CHEMICAL SOC",
number = "11",

}

RIS

TY - JOUR

T1 - Conformational Flexibility of Chitosan: A Molecular Modeling Study

AU - Skovstrup, Søren

AU - Hansen, Signe Grann

AU - Skrydstrup, Troels

AU - Schiøtt, Birgit

PY - 2010/10/20

Y1 - 2010/10/20

N2 - 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.

AB - 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.

U2 - 10.1021/bm100736w

DO - 10.1021/bm100736w

M3 - Journal article

C2 - 20961133

VL - 11

SP - 3196

EP - 3207

JO - Biomacromolecules

JF - Biomacromolecules

SN - 1525-7797

IS - 11

ER -