低温生物工学会誌
Online ISSN : 2424-1555
Print ISSN : 1340-7902
トレハロースとベンゼンの相互作用に関する計算機シミュレーション(平成19年度 第53回低温生物工学会研究報告)
岡部 篤俊奥 和之福田 恵温古木 隆生櫻井 実
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2007 年 53 巻 2 号 p. 111-115

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According to our recent NMR study, trehalose forms an intermolecular complex with benzene in aqueous solution, To elucidate the main driving force of such complex formation, we calculated the potential of mean force (PMF) as a function of the distance (R) between the center of mass of trehalose and that of benzene, PMF exhibited the single minimum at a value of R≈5Å, where the benzene molecule was located around the C1(C1') and C2(C2') methine groups and the exocyclic methylene groups of the trehalose. This structure was in good agreement with that predicted from the ^1H-^1H NOESY measurements. On the other hand, the MD simulation of the aqueous solution of trehalose indicated that dehydration pockets are present around C1(C1') and C2(C2') atoms and the exocyclic methylene groups. The positions of such pockets were shown to coincide with the regions where the benzene is located with a high probability. In conclusion, benzene binds to trehalose in a fashion that dehydration penalty, accompanied by intermolecular complex formation, is minimized.
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© 2007 低温生物工学会
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