Molecular dynamics simulations of α-D-manp-(1→3)-β-D-Glcp-OMe in methanol and in dimethyl sulfoxide solutions

Aleksey Vishnyakov, Aatto Laaksonen, Göran Widmalm

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

Abstract

Molecular dynamics simulations have been performed of the disaccharide α-D-Manp-(1→3)-β-D-Glcp-OMe in two different solvents, namely in methanol and in dimethyl sulfoxide. The conformation of the disaccharide is similar to that previously determined in water. The three-dimensional structure around the solute was investigated by geometric hydrogen bonding criteria, radial distribution functions, coordination number analysis, residence times for hydrogen bonds, and spatial distribution functions. Differences and similarities between methanol and the aprotic dimethyl sulfoxide as solvent are analyzed.

Original languageEnglish
Pages (from-to)338-342
Number of pages5
JournalJournal of Molecular Graphics and Modelling
Volume19
Issue number3-4
DOIs
Publication statusPublished - 2001
Externally publishedYes

Keywords

  • Disaccharide
  • Hydrogen bonding
  • Radial distribution function
  • Spatial distribution function

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