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Open AccessArticle

Collective Transformation of Water between Hyperactive Antifreeze Proteins: RiAFPs

1
Institute for Fiber Engineering, Shinshu University, Ueda 386-8567, Japan
2
Department of Chemistry and Materials, Faculty of Textile Science and Technology, Ueda 386-8567, Japan
3
Research Institute for Interdisciplinary Science, Okayama University, Okayama 700-8530, Japan
*
Author to whom correspondence should be addressed.
Crystals 2019, 9(4), 188; https://doi.org/10.3390/cryst9040188
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)
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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MDPI and ACS Style

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

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