Conformational properties of and a reorientation triggered by sugar-water vibrational resonance in the hydroxymethyl group in hydrated β-glucopyranose

Teppei Suzuki, Hirotaka Kawashima, Takayuki Sota

    Research output: Contribution to journalArticle

    23 Citations (Scopus)

    Abstract

    In this paper, we discuss the conformational properties of the hydroxymethyl group of β-glucopyranose in aqueous solution and its reorientation mechanism. First, using the values for the hydroxymethyl torsion (O5-C5-C6-O6) angle obtained by our ab initio simulations, we reestimate the experimental ratio of the hydroxymethyl rotamer populations. The reestimated ratio is found to be in agreement with those previously reported in several computational studies, which probably partly explains the discrepancies between theoretical and experimental studies that have been discussed in the literature. Second, our time-frequency analysis on a reorientation in the hydroxymethyl group in an ab initio molecular dynamics trajectory suggests that, before the reorientation, the O6-H6 stretching mode is vibrationally coupled with a proton-accepting first-hydration-shell water molecule, whereas the C6-O6 stretching mode is vibrationally coupled with a proton-donating one. The amount of the total vibrational energy induced by these vibrational couplings is estimated to be comparable to typical values for the potential barriers between hydroxymethyl rotamers. To elucidate the vibrational couplings, we investigate the hydrogen-bonding properties around the hydroxymethyl group during the pretransition period. The implications, validity, and limitation of a possible reorientation mechanism based on these findings are also discussed.

    Original languageEnglish
    Pages (from-to)2405-2418
    Number of pages14
    JournalJournal of Physical Chemistry B
    Volume110
    Issue number5
    DOIs
    Publication statusPublished - 2006 Feb 9

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    sugars
    Sugars
    Stretching
    retraining
    Protons
    Water
    Hydration
    Torsional stress
    water
    Molecular dynamics
    Hydrogen bonds
    Trajectories
    Molecules
    protons
    torsion
    hydration
    trajectories
    molecular dynamics
    aqueous solutions
    hydrogen

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry

    Cite this

    Conformational properties of and a reorientation triggered by sugar-water vibrational resonance in the hydroxymethyl group in hydrated β-glucopyranose. / Suzuki, Teppei; Kawashima, Hirotaka; Sota, Takayuki.

    In: Journal of Physical Chemistry B, Vol. 110, No. 5, 09.02.2006, p. 2405-2418.

    Research output: Contribution to journalArticle

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