title: Molecular dynamics simulations of the orientation properties of cytochrome c on the surface of single-walled carbon nanotubes.
abstract: 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.
authors.affiliation: State Key Laboratory of Alternate Electrical Power System with Renewable Energy Sources, North China Electric Power University, Beijing, 102206, China. mpezb310@gmail.com.|Beijing Key Laboratory of New Thin Film Solar Cells, North China Electric Power University, Beijing, 102206, China. mpezb310@gmail.com.
authors.forename: Bing
authors.initials: B
authors.lastname: Zhang
authors.affiliation: Beijing Key Laboratory of New Thin Film Solar Cells, North China Electric Power University, Beijing, 102206, China.
authors.forename: Jia
authors.initials: J
authors.lastname: Xu
authors.affiliation: Beijing Key Laboratory of New Thin Film Solar Cells, North China Electric Power University, Beijing, 102206, China.
authors.forename: Shu-Fan
authors.initials: SF
authors.lastname: Mo
authors.affiliation: 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.
authors.forename: Jian-Xi
authors.initials: JX
authors.lastname: Yao
authors.affiliation: State Key Laboratory of Alternate Electrical Power System with Renewable Energy Sources, North China Electric Power University, Beijing, 102206, China. sydai@ncepu.edu.cn.|Beijing Key Laboratory of New Thin Film Solar Cells, North China Electric Power University, Beijing, 102206, China. sydai@ncepu.edu.cn.
authors.forename: Song-Yuan
authors.initials: SY
authors.lastname: Dai
keywords: Carbon nanotube chirality; Cytochrome c; Molecular dynamics simulation; Single-walled carbon nanotube