CAJ | 학술논문

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.
대NaCl수용액배경중,섬련단백(FNIII_(10))분자재금홍석형TiO_2 (110)표면적흡부행위진행료분자동역학모의.근거모의용액각성분여TiO_2표면원자지간적경향분포함수、리자재수용액중적확산계수급FNIII10화리자적흡부구상등상관삼수발현,분포우TiO_2표면적은정쌍층수분자시고액계면적주요특정,FNIII10분자통과천동안산잔기측련말단적최기기단(COO~-)동표면Ti원자지간적강상호작용,결합뢰안산잔기측련급위우FNIII_(10)시단적정안산잔기N단적안기기단(NH_3~+)여표면교양원자지간적경건작용,뢰고지흡부재TiO_2표면.용액중흡부재TiO_2표면적Na~+가여최기양원자배합형성은정적흡부구형,이분포재제이수층외측적Cl-대섬련단백분자재TiO_2(110)표면적흡부점위기본무영향.
The adsorption behavior of fibronectin (FNIII_(10)) on rutile TiO_2 (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 TiO_2 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.FNIII_(10) maintains stable adsorption on TiO_2 surface through strong interaction between carboxyl group locating at the side-chain ending of aspartic acid residue and surface Ti atoms,as well as hydrogen bonds of amino groups,which belong to the side-chain ending of lysine residue and N-terminal of arginine residue,with bridge oxygen atoms.The Na~+ cations deposited on the TiO_2 surface may associate themselves with carboxyl oxygen atoms to form stable adsorption configurations,while the Cl~- anions repelled to the second water layer,have no influence on the adsorption of the fibronectin.