Collective transformation of water between hyperactive antifreeze proteins: RiAFPs

Kenji Mochizuki, Masakazu Matsumoto

    Research output: Contribution to journalArticlepeer-review

    3 Citations (Scopus)

    Abstract

    We demonstrate, by molecular dynamics simulations, that water confined between a pair of insect hyperactive antifreeze proteins from the longhorn beetle Rhagium inquisitor is discontinuously expelled as the two proteins approach each other at a certain distance. The extensive striped hydrophobic-hydrophilic pattern on the surface, comprising arrays of threonine residues, enables water to form three independent ice channels through the assistance of hydroxyl groups, even at 300 K. The transformation is reminiscent of a freezing-melting transition rather than a drying transition and governs the stable protein-protein separation in the evaluation of the potential of mean force. The collectivity of water penetration or expulsion and the hysteresis in the time scale of ten nanoseconds predict a potential first-order phase transition at the limit of infinite size and provide a new framework for the water-mediated interaction between solutes.

    Original languageEnglish
    Article number188
    JournalCrystals
    Volume9
    Issue number4
    DOIs
    Publication statusPublished - Apr 2019

    Keywords

    • Antifreeze protein
    • Freezing
    • Molecular dynamics
    • Potential of mean force

    ASJC Scopus subject areas

    • Chemical Engineering(all)
    • Materials Science(all)
    • Condensed Matter Physics
    • Inorganic Chemistry

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