Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
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分子動力学シミュレーションによる不凍タンパク質RiAFPの氷の結晶成長に及ぼす影響の解析
木間塚 政人佐藤 竜馬原田 隆平庄司 光男重田 育照
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2018 年 17 巻 5 号 p. 222-224

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Antifreezing nature of an antifreezing proteins (AFPs) from Rhagium inquisitor, RiAFP, was assessed by means of molecular dynamics (MD) simulations of RiAFP adsorbing ice surface in water below melting temperature to investigate how RiAFP affects the way of ice growth. We found that the ice growth toward the horizontal direction is accelerated, while that toward the vertical direction is suppressed due to the RiAFP binding on the nascent ice surface. We also showed that a mutant of RiAFP, where all Thr are replaced by Gly, resulted in loss of antifreezing effects due to weaker binding to the ice surface though the structure of the mutant is stable in aqueous solution at the room temperature.

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