Atomistic simulation of the coupled adsorption and unfolding of protein GB1 on the polystyrenes nanoparticle surface

• Published in: Science China. Physics, mechanics & astronomy mechanics & astronomy, 2018-03, Vol.61 (3), p.56-64, Article 038711
• Main Authors: Xiao, HuiFang, Huang, Bin, Yao, Ge, Kang, WenBin, Gong, Sheng, Pan, Hai, Cao, Yi, Wang, Jun, Zhang, Jian, Wang, Wei
• Format: Article
• Language: English
• Subjects: Adsorption; Analysis; Astronomy; Biological products; Biomaterials; Biomedical materials; Classical and Continuum Physics; Energy; Molecular dynamics; Nanomaterials; Nanoparticles; Nanotechnology; Observations and Techniques; Physics; Physics and Astronomy; Polystyrene resins; Protein adsorption; Proteins; Simulation; Surface chemistry; 蛋白质吸附; 动态模拟; 聚苯乙烯; 原子论; 表面; 解吸附作用; 纳米技术; 相互作用
• ISSN: 1674-7348; 1869-1927
• DOI: 10.1007/s11433-017-9124-3

Understanding the processes of protein adsorption/desorption on nanopartieles＇ surfaces is important for the development of new nanotechnology involving biomaterials; however, an atomistic resolution picture for these processes and for the simultaneous protein conformational change is missing. Here, we report the adsorption of protein GB 1 on a polystyrene nanoparticle surface using atomistic molecular dynamic simulations. Enabled by metadynamics, we explored the relevant phase space and identified three protein states, each involving both the adsorbed and desorbed modes. We also studied the change of the secondary and tertiary structures of GB 1 during adsorption and the dominant interactions between the protein and surface in different adsorption stages. The results we obtained from simulation were found to be more adequate and complete than the previous one. We believe the model presented in this paper, in comparison with the previous ones, is a better theoretical model to understand and explain the experimental results.