细胞色素c与富勒烯衍生物的吸附相互作用
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摘要
细胞色素c是一种广泛存在在细胞线粒体中的富电子蛋白。它在与纳米材料相互作用的过程中引发自由基的生成,扩大纳米材料的生物毒性。为了在分子尺度上理解其与纳米材料的相互作用,通过分子动力学模拟研究细胞色素c与富勒烯衍生物体系(富勒醇、三丙二酸富勒烯)。分析吸附后体系的能量、均方回转半径、接触原子数以及细胞色素c中的Fe原子到富勒烯衍生物质量中心的距离,进而揭示细胞色素c与富勒烯衍生物相互作用机理。
Cytochrome c is an electron-rich protein that widely exists in cell mitochondria. In the interaction process with nanomaterials, it generates free radicals and amplifies the biological toxicity of nanomaterials. In order to understand its interaction with nanomaterials, molecular dynamics simulations are conducted on cytochrome c and fullerene derivative systems including fullerene trimalonate and fullerol. We have studied the interaction energy, the mean radius of gyration, the number of contacting atoms, and the distance from the Fe atom in cytochrome c to the mass center of the fullerene derivative. As a result, mechanism of the interaction between cytochrome c and fullerene derivatives is revealed at the atomic dimension.
Cytochrome c is an electron-rich protein that widely exists in cell mitochondria. In the interaction process with nanomaterials, it generates free radicals and amplifies the biological toxicity of nanomaterials. In order to understand its interaction with nanomaterials, molecular dynamics simulations are conducted on cytochrome c and fullerene derivative systems including fullerene trimalonate and fullerol. We have studied the interaction energy, the mean radius of gyration, the number of contacting atoms, and the distance from the Fe atom in cytochrome c to the mass center of the fullerene derivative. As a result, mechanism of the interaction between cytochrome c and fullerene derivatives is revealed at the atomic dimension.
引文
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[5] Orosco M M,Pacholski C,Sailor M J.Real-time monitoring of enzyme activity in a mesoporous silicon double layer [J].Nature Nanotechnology,2009,4(4):255-258.
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[15] Phillips J C,Braun R,Wang W,et al.Scalable molecular dynamics with namd [J].Journal of Computional Chemistry,2005,26(16):1 781-1 802.