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Collective Transformation of Water between Hyperactive Antifreeze Proteins: RiAFPs

Institute for Fiber Engineering, Shinshu University, Ueda 386-8567, Japan
Department of Chemistry and Materials, Faculty of Textile Science and Technology, Ueda 386-8567, Japan
Research Institute for Interdisciplinary Science, Okayama University, Okayama 700-8530, Japan
Author to whom correspondence should be addressed.
Crystals 2019, 9(4), 188;
Received: 7 March 2019 / Revised: 27 March 2019 / Accepted: 27 March 2019 / Published: 1 April 2019
(This article belongs to the Special Issue Ice Crystals)
PDF [1868 KB, uploaded 1 April 2019]


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. View Full-Text
Keywords: antifreeze protein; potential of mean force; molecular dynamics; freezing antifreeze protein; potential of mean force; molecular dynamics; freezing

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Mochizuki, K.; Matsumoto, M. Collective Transformation of Water between Hyperactive Antifreeze Proteins: RiAFPs. Crystals 2019, 9, 188.

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