Collective transformation of water between hyperactive antifreeze proteins: RiAFPs

Kenji Mochizuki, Masakazu Matsumoto

Research output: Contribution to journalArticle

2 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 1 2019

Fingerprint

antifreezes
Antifreeze Proteins
proteins
Proteins
Water
water
beetles
expulsion
insects
Ice
Threonine
Freezing
Hydroxyl Radical
freezing
drying
Hysteresis
Molecular dynamics
Drying
solutes
ice

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

Cite this

Collective transformation of water between hyperactive antifreeze proteins : RiAFPs. / Mochizuki, Kenji; Matsumoto, Masakazu.

In: Crystals, Vol. 9, No. 4, 188, 01.04.2019.

Research output: Contribution to journalArticle

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