Zhang Bing, Xu Jia, Mo Shu-Fan, Yao Jian-Xi, Dai Song-Yuan
State Key Laboratory of Alternate Electrical Power System with Renewable Energy Sources, North China Electric Power University, Beijing, 102206, China.
Beijing Key Laboratory of New Thin Film Solar Cells, North China Electric Power University, Beijing, 102206, China.
J Mol Model. 2016 Dec;22(12):300. doi: 10.1007/s00894-016-3164-0. Epub 2016 Nov 30.
Electron transfer between cytochrome c (Cytc) and electrodes can be influenced greatly by the orientation of protein on the surface of the electrodes. In the present study, different initial orientations of Cytc on the surface of five types of single-walled carbon nanotubes (SWNTs), with different diameters and chirality, were constructed. Properties of the orientations of proteins on the surface of these tubes were first investigated through molecular dynamics simulations. It was shown that variations in SWNT diameter do not significantly affect the orientation; however, the chirality of the SWNTs is crucial to the orientation of the heme embedded in Cytc, and the orientation of the protein can consequently be influenced by the heme orientation. A new electron pathway between Cytc and SWNT, which hopefully benefits electron transfer efficiency, has also been proposed. This study promises to provide theoretical guidance for the rational design of bio-sensors or bio-fuel cells by using Cytc-decorated carbon nanotube electrodes.
细胞色素c（Cytc）与电极之间的电子转移会受到蛋白质在电极表面取向的极大影响。在本研究中，构建了细胞色素c在五种不同直径和手性的单壁碳纳米管（SWNTs）表面的不同初始取向。首先通过分子动力学模拟研究了这些碳纳米管表面蛋白质取向的性质。结果表明，单壁碳纳米管直径的变化对取向没有显著影响；然而，单壁碳纳米管的手性对于嵌入细胞色素c中的血红素的取向至关重要，因此蛋白质的取向会受到血红素取向的影响。还提出了一种有望提高电子转移效率的细胞色素c与单壁碳纳米管之间的新电子通路。这项研究有望为使用细胞色素c修饰的碳纳米管电极合理设计生物传感器或生物燃料电池提供理论指导。
