Molecular dynamics studies of side chain effect on the β-1,3-D-glucan triple helix in aqueous solution

Tadashi Okobira, Kentaro Miyoshi, Kazuya Uezu, Kazuo Sakurai, Seiji Shinkai

Research output: Contribution to journalArticle

41 Citations (Scopus)

Abstract

β-1,3-D-Glucans have been isolated from fungi as right-handed 61 triple helices. They are categorized by the side chains bound to the main triple helix through β-(1→6)-D-glycosyl linkage. Indeed, since a glucose-based side chain is water soluble, the presence and frequency of glucose-based side chains give rise to significant variation in the physical properties of the glucan family. Curdlan has no side chains and self-assembles to form an water-insoluble triple helical structure, while schizophyllan, which has a 1,6-D-glucose side chain on every third glucose unit along the main chain, is completely water soluble. A thermal fluctuation in the optical rotatory dispersion is observed for the side chain, indicating probable co-operative interaction between the side chains and water molecules. This paper documents molecular dynamics simulations in aqueous solution for three models of the β-1,3-D-glucan series: curdlan (no side chain), schizophyllan (a β-(1→6)-D-glycosyl side-chain at every third position), and a hypothetical triple helix with a side chain at every sixth main-chain glucose unit. A decrease was observed in the helical pitch as the population of the side chain increased. Two types of hydrogen bonding via water molecules, the side chain/main chain and the side chain/side chain hydrogen bonding, play an important role in determination of the triple helix conformation. The formation of a one-dimensional cavity of diameter about 3.5 Å was observed in the schizophyllan triple helix, while curdlan showed no such cavity. The side chain/side chain hydrogen bonding in schizophyllan and the hypothetical β-1,3-D-glucan triple helix could cause the tilt of the main-chain glucose residues to the helix.

Original languageEnglish
Pages (from-to)783-788
Number of pages6
JournalBiomacromolecules
Volume9
Issue number3
DOIs
Publication statusPublished - Mar 1 2008

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Sizofiran
Glucose
Molecular dynamics
Water
Hydrogen bonds
Molecules
Glucans
Fungi
Conformations
polyglucosan
Physical properties
Computer simulation
curdlan

All Science Journal Classification (ASJC) codes

  • Bioengineering
  • Biomaterials
  • Polymers and Plastics
  • Materials Chemistry

Cite this

Molecular dynamics studies of side chain effect on the β-1,3-D-glucan triple helix in aqueous solution. / Okobira, Tadashi; Miyoshi, Kentaro; Uezu, Kazuya; Sakurai, Kazuo; Shinkai, Seiji.

In: Biomacromolecules, Vol. 9, No. 3, 01.03.2008, p. 783-788.

Research output: Contribution to journalArticle

Okobira, Tadashi ; Miyoshi, Kentaro ; Uezu, Kazuya ; Sakurai, Kazuo ; Shinkai, Seiji. / Molecular dynamics studies of side chain effect on the β-1,3-D-glucan triple helix in aqueous solution. In: Biomacromolecules. 2008 ; Vol. 9, No. 3. pp. 783-788.
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