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Molecular Dynamics Simulation on Stability of Insulin on Graphene
Li-jun Liang,Qi Wang*,Tao Wu*,Jia-wei Shen,Yu Kang
Author NameAffiliationE-mail
Li-jun Liang Department of Chemistry, Zhejiang University, Hangzhou 310027, China  
Qi Wang* Department of Chemistry, Zhejiang University, Hangzhou 310027, China qiwang@zju.edu.cn 
Tao Wu* Department of Chemistry, Zhejiang University, Hangzhou 310027, China tao_wu@zju.edu.cn 
Jia-wei Shen Department of Chemistry, Zhejiang University, Hangzhou 310027, China  
Yu Kang Department of Chemistry, Zhejiang University, Hangzhou 310027, China  
Abstract:
The adsorption dynamics of a model protein (the human insulin) onto graphene surfaces with different sizes was investigated by molecular dynamics simulations. During the adsorption, it has different effect on the stability of the model protein in the fixed and non-fixed graphene systems. The tertiary structure of the protein was destroyed or partially destroyed,and graphene surfaces shows the selective protection for some α-helices in non-fixed systems but not in fixed systems by reason of the flexibility of graphene. As indicated by the interaction energy curve and trajectory animation, the conformation and orientation selection of the protein were induced by the properties and the texture of graphene surfaces. The knowledge of protein adsorption on graphene surfaces would be helpful to better understand stability of protein on graphene surfaces and facilitate potential applications of graphene in biotechnology.
Key words:  Insulin, Graphene, Interaction, Dynamic process, Effective adsorption, Protein stability
FundProject:
Molecular Dynamics Simulation on Stability of Insulin on Graphene
梁立军,王琦*,吴韬*,沈嘉炜,康玉
摘要:
通过分子动力学模拟研究了胰岛素与不同尺寸石墨烯的相互作用,并比较了固定的石墨烯与不固定的石墨烯对蛋白质吸附行为及动力学的影响. 通过分析胰岛素蛋白在吸附过程中构象与取向的变化和吸附过程的动力学行为证实了石墨烯对胰岛素蛋白的有效吸附. 通过对蛋白质结构的分析发现蛋白质的三级结构在所有的体系中均有不同程度的破坏,而蛋白质二级结构的稳定性则与体系有关,其中非固定的石墨烯因其具有较大柔性而表现出对蛋白质二级结构的破坏具有一定选择性. 同时还发现石墨烯的尺寸对于胰岛素的吸附动力学过程也有较大影响.
关键词:  胰岛素,石墨烯,相互作用,动力学过程,有效吸附,结构稳定性
DOI:10.1088/1674-0068/22/06/627-634
分类号: