| NaCl溶液中纤连蛋白在TiO_2表面吸附的动力学模拟 |
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| 引用本文： | 陈明君,吴春亚,李凯.NaCl溶液中纤连蛋白在TiO_2表面吸附的动力学模拟[J].分子科学学报,2009,25(6). |
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| 作者姓名： | 陈明君 吴春亚 李凯 |
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| 作者单位： | 哈尔滨工业大学机电工程学院,黑龙江,哈尔滨,150001 |
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| 基金项目： | 国家自然科学基金资助项目，哈尔滨工业大学交叉基金资助项目 |
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| 摘 要： | 对NaCl水溶液环境中,纤连蛋白(FNIII_(10))分子在金红石型TiO_2 (110)表面的吸附行为进行了分子动力学模拟.根据模拟溶液各成分与TiO_2表面原子之间的径向分布函数、离子在水溶液中的扩散系数及FNIII10和离子的吸附构象等相关参数发现,分布于TiO_2表面的稳定双层水分子是固液界面的主要特征,FNIII10分子通过天冬氨酸残基侧链末端的羧基基团(COO~-)同表面Ti原子之间的强相互作用,结合赖氨酸残基侧链及位于FNIII_(10)始端的精氨酸残基N端的氨基基团(NH_3~+)与表面桥氧原子之间的氢键作用,牢固地吸附在TiO_2表面.溶液中吸附在TiO_2表面的Na~+可与羧基氧原子配合形成稳定的吸附构型,而分布在第二水层外侧的Cl-对纤连蛋白分子在TiO_2(110)表面的吸附点位基本无影响.
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| 关 键 词： | 纤连蛋白 固液界面 吸附构象 分子动力学模拟 |
Adsorption of fibronectin on TiO_2(110) surface in NaCl solution by molecular dynamic simulation |
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| CHEN Ming-jun,WU Chun-ya,LI Kai.Adsorption of fibronectin on TiO_2(110) surface in NaCl solution by molecular dynamic simulation[J].Journal of Molecular Science,2009,25(6). |
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| Authors: | CHEN Ming-jun WU Chun-ya LI Kai |
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| Institution: | CHEN Ming-jun,WU Chun-ya,LI Kai(Department of Mechanical Engineering,Harbin Institute of Technology,Harbin 150001,China) |
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| Abstract: | The adsorption behavior of fibronectin (FNIII10) on rutile TiO2 (110) surface in NaCl aqueous solution was studied by means of molecular dynamics simulation.The simulation results,including radial distribution function for components of the solution and atoms of the TiO2 surface,diffusion coefficients of ions in aqueous solution,adsorption conformations of FNIII10 and ions,suggest that two-layer water covering the surface steadily is the main character of the solid-liquid interface.FNIII10 maintains stable ... |
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| Keywords: | fibronectin solid-liquid interface adsorption conformation molecular dynamic simulation |
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