Molecular dynamics simulation for β-1,3-D-glucan in aqueous solutions: Attachment of one side chain induces an entire structural change

Kentaro Miyoshi, Kazuya Uezu, Kazuo Sakurai, Seiji Shinkai

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

β-1,3-D-glucans form a right-handed 6, triple helix in water, and some of them have side chains, generally, consisting of β-1,6-glucose. Since the side chains can provide hydrophilicity to the molecule, the conformation and other physical properties can be drastically changed by introducing the side chain. To understand the side chain effect from the molecular level, we attached one β-1,6 side chain to a β-1,3-D-glucan main chain consisting of 19 D-glucose units, and carried out molecular dynamics (MD) simulations in water. The calculation showed that the attachment of the side chain induced the change of helical pitch, hydrogen bonding type, and the bending of the main chain for β-1,3-D-glucan structure. The water molecules neighboring the side chain were bound with hydrogen bonds rather tightly and the mobility was more reduced than that of other water molecules.

Original languageEnglish
Pages (from-to)251-257
Number of pages7
JournalJournal of Fiber Science and Technology
Volume62
Issue number11
DOIs
Publication statusPublished - Jan 1 2006

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Molecular dynamics
Water
Computer simulation
Molecules
Glucose
Hydrogen bonds
Hydrophilicity
Conformations
Physical properties
polyglucosan

All Science Journal Classification (ASJC) codes

  • Chemical Engineering (miscellaneous)
  • Materials Science (miscellaneous)
  • Polymers and Plastics
  • Industrial and Manufacturing Engineering

Cite this

Molecular dynamics simulation for β-1,3-D-glucan in aqueous solutions : Attachment of one side chain induces an entire structural change. / Miyoshi, Kentaro; Uezu, Kazuya; Sakurai, Kazuo; Shinkai, Seiji.

In: Journal of Fiber Science and Technology, Vol. 62, No. 11, 01.01.2006, p. 251-257.

Research output: Contribution to journalArticle

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