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首页> 外文期刊>IEEE/ACM transactions on computational biology and bioinformatics >Residue Specific and Chirality Dependent Interactions between Carbon Nanotubes and Flagellin
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Residue Specific and Chirality Dependent Interactions between Carbon Nanotubes and Flagellin

机译：碳纳米管和鞭毛蛋白之间的残基特异性和手征性相互作用。

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Flagellum is a lash-like cellular appendage found in many single-celled living organisms. The flagellin protofilaments contain 11-helix dual turn structure in a single flagellum. Each flagellin consists of four sub-domains - two inner domains (D0, D1) and two outer domains (D2, D3). While inner domains predominantly consist of α-helices, the outer domains are primarily beta sheets with D3. In flagellum, the outermost sub-domain is the only one that is exposed to the native environment. This study focuses on the interactions of the residues of D3 of an R-type flagellin with 5nm long chiral (5,15) and arm-chair (12,12) single-walled carbon nanotubes (SWNT) using molecular dynamics simulation. It presents the interactive forces between the SWNT and the residues of D3 from the perspectives of size and chirality of the SWNT. It is found that the metallic (arm-chair) SWNT interacts the most with glycine and threonine residues through van der Waals and hydrophobic interactions, whereas the semiconducting (chiral) SWNT interacts largely with the area of protein devoid of glycine by van der Waals, hydrophobic interactions, and hydrogen bonding. This indicates a crucial role that glycine plays in distinguishing metallic from semiconducting SWNTs.
机译：鞭毛是一种在许多单细胞生物中发现的类似睫毛的细胞附属物。鞭毛蛋白原丝在单个鞭毛中包含11螺旋双匝结构。每个鞭毛蛋白由四个亚结构域组成-两个内部结构域（D0，D1）和两个外部结构域（D2，D3）。虽然内部结构域主要由α-螺旋组成，但外部结构域主要是带有D3的β折叠。在鞭毛中，最外面的子域是唯一暴露于本机环境的子域。这项研究集中在R型鞭毛蛋白的D3残基与5nm长的手性（5,15）和扶手椅（12,12）单壁碳纳米管（SWNT）的相互作用，使用分子动力学模拟。它从SWNT的大小和手性的角度介绍了SWNT和D3残基之间的相互作用力。已发现金属（扶手椅）SWNT通过范德华力和疏水相互作用与甘氨酸和苏氨酸残基相互作用最多，而半导体（手性）SWNT在范德华力作用下与缺乏甘氨酸的蛋白质区域相互作用很大，疏水相互作用和氢键。这表明甘氨酸在区分金属SWNT和半导体SWNT中起着至关重要的作用。

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