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Study of conformational properties of cereal β-glucans by computer modeling

Authors
Journal
Food Hydrocolloids
0268-005X
Publisher
Elsevier
Publication Date
Volume
26
Issue
2
Identifiers
DOI: 10.1016/j.foodhyd.2011.02.019
Keywords
  • Cereal β-Glucans
  • Computer Modelling
  • Conformation
  • Global Minima
  • Repeating Unit
  • Persistence Length

Abstract

Abstract Molecular modelling was used to study the conformational properties of cereal β-glucans and compared with experimental results. Followed the steps of exploring global minima of β 1-4 and β 1-3 linked disaccharides and building up the repeating units, the consecutive cellotriosyl units, which are considered as reaction sites of β-glucan chains, were created and then characterized as a three fold helix with a pitch of 41.35 Å. Mostly importantly, the 3D molecular model of cereal β-glucans was created and the moderately extended sinuous chain conformation was first visualized. The conformational parameters of cereal β-glucans were calculated by RMMC simulation, which are in good agreement with experimental results. The calculated parameters also revealed that the chain stiffness of β-glucans increased with the tri/tetra ratio.

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