Solvent effect on the conformation of the hydroxymethyl group established by molecular dynamics simulations of methyl-β-D-glucoside in water

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    Abstract

    Molecular dynamics simulations of methyl-β-D-glucoside in water are performed. Although the tg conformation of the hydroxymethylgroup is found to be the lowest in energy for the isolated molecule, it appears to be unstable in water. The well-known absence of a significant amount of the tg conformation in polar solvents can therefore be explained as a solvent effect.
    Original languageEnglish
    Pages (from-to)1243-1248
    Number of pages6
    JournalBiopolymers
    Volume29
    Issue number8-9
    Publication statusPublished - 16 Dec 1990

    Keywords

    • methylglucoside
    • solvent
    • article
    • computer analysis
    • computer simulation
    • conformation
    • molecular dynamics
    • priority journal

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