Journal of Molecular Modeling

, 22:300 | Cite as

Molecular dynamics simulations of the orientation properties of cytochrome c on the surface of single-walled carbon nanotubes

  • Bing ZhangEmail author
  • Jia Xu
  • Shu-Fan Mo
  • Jian-Xi Yao
  • Song-Yuan DaiEmail author
Original Paper


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.


Single-walled carbon nanotube Cytochrome c Molecular dynamics simulation Carbon nanotube chirality 



The authors wish to acknowledge the financial support of the National Natural Science Foundation of China (21303049), the National Key Basic Research Program of China (973 Program) (2015CB932201) and the Fundamental Research Funds for the Central Universities (2015ZZD06).


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Copyright information

© Springer-Verlag Berlin Heidelberg 2016

Authors and Affiliations

  1. 1.State Key Laboratory of Alternate Electrical Power System with Renewable Energy SourcesNorth China Electric Power UniversityBeijingChina
  2. 2.Beijing Key Laboratory of New Thin Film Solar CellsNorth China Electric Power UniversityBeijingChina

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