金纳米颗粒作用下全α型蛋白质构象转变过程研究

Effect of Au-nanoparticles on the conformational transition of all-α protein

目的:研究金纳米颗粒的尺寸对全α型蛋白质1BBL的结构稳定性及构象转变过程的影响。方法:利用NAMD软件构建纳米颗粒和蛋白质相互作用模型,采用分子动力学对体系进行模拟。结果:对纳米颗粒和蛋白质复合体系的能量及蛋白质的结构进行分析表明,随着组成纳米颗粒尺寸的增加,金原子数目增多,蛋白质的结构稳定性减弱,蛋白质内部的氢键数目减少,回转半径增加,并伴有二级结构的转变。结论:对金纳米颗粒和蛋白质相互作用体系的研究,为理解蛋白质在纳米颗粒作用下的结构特征和动力学行为提供了理论支持。

Aims: This paper aims to study the effect of Au-nanoparticles on the structural stability and conformational transition of the all-α protein 1 BBL. Methods: The simulation models were constructed by the NAMD software package. MD simulations were performed to investigate the Protein-NPs system. Results: According to the analysis of the energy and structural information, it was concluded that the conformational stability was weakened and the number of intra-protein hydrogen bonds was decreased with the increasing size of the nanoparticles. The radius of gyration R_g increased due to the more pair interactions between the atoms of the naonparticle and the ones of the protein. Our simulation results also clearly captured the structural transitions of the protein sample from helix to turn or random coil conformation induced by the increasing size of the Au-nanoparticles. Conclusions: The research conclusions provide a theoretical realization of understanding the conformational feature and the dynamic behavior of the protein with the effect of nanoparticles.