木聚糖酶与单壁碳纳米管的吸附分子动力学模拟  

A Molecular Dynamics Simulation of Xylanase Adsorption onto Single-Walled Carbon Nanotubes

作　　者：王四华[1] 黄可君[1] 张光亚[1] 

机构地区：[1]华侨大学化工学院,福建厦门361021

出　　处：《华侨大学学报（自然科学版）》2013年第6期667-673,共7页Journal of Huaqiao University(Natural Science)

基　　金：国家自然科学基金资助项目(20806031);福建省自然科学基金资助项目(2007J0360);福建省高校新世纪优秀人才支持计划项目(07176C02);华侨大学基本科研业务费专项基金资助项目(JB-GJ1006)

摘　　要：通过分子动力学模拟的方法,从原子尺度研究木聚糖酶与单壁碳纳米管(SWNTs)相互吸附的动力学过程和酶分子特性.通过观察动力学轨迹和定量分析,发现SWNTs和酶分子逐渐靠近最后稳定的吸附在一起,且酶分子的不同部位与SWNTs吸附动力学过程存在差异.SWNTs表面的原子构象在吸附过程中经历了不同程度的调整,且蛋白质整体构象因受到SWNTs的影响也有所改变.CNT1体系中芳香族氨基酸TRP120和TYR122的芳香环正好与SWNTs表面平行,CNT2体系中蛋白质的C端最终吸附在SWNTs表面,使得酶和SWNTs结合的更加稳定.综合考虑认为CNT2体系为最佳吸附体系.By using molecular dynamics simulation method, we investigated the adsorption dynamics process of xylanase and single-walled carbon nanotubes （SWNT） and the features of enzyme at the atomic level. By observing the dynamics trajectory and quantitative analyses, we found xylanase and SWNTs closed to each other and adsorbed together in the end, and the adsorption dynamics process were different when different position of enzyme interacted with SWNTs. The conformation of the atom near the SWNTs surfaces were changed with different extents during the adsorption process, and SWNTs also induced conformational rearrangement of the protein. The aromatic ring of TRP120 and TYR122 were paralleled with the surface of SWNTs in the CNT1 system, and the C-end of the enzyme finally attached at the surface of SWNTs in CNT2 system, which can make the enzyme combine more stable with the SWNTs. As analyzed above, we think the CNT2 system is the best adsorption system.

关 键 词：碳纳米管 固定化 纳米技术 分子动力学 木聚糖酶 物理吸附 

分 类 号：TM344.1[电气工程—电机]