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Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (11(1)): 23.

• Articles • Previous Articles     Next Articles

Molecular Dynamics Simulation of the Effect of Different Materials Surface on Natural Behavior of Nine Peptides of Coagulation Factor XII

LI Bo1, ZHU Hao-Miao1, WANG Ying1, ZHAO Bo1, LI Li1,2*, SHEN Jian1,2*   

  1. 1. Nanjing Normal University, Jiangsu Key Laboratory of Biofunctional Materials, Nanjing 210097, China;
    2. Nanjing University, Jiangsu Technological Research Center for Interfacial Chemistry and Chemical Engineering, Nanjing 210093, China
  • Received:2009-07-28 Online:2009-11-30 Published:2009-11-30
  • Contact: SHEN Jian. E-mail: jshen@njnu.edu.cn; LI Li. E-mail: lili3@njnu.edu.cn
  • Supported by:

    国家自然科学基金(批准号: 20874047), 江苏省自然科学基金(批准号: BK2008434)的资助.

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Abstract:

Using NAMD with CHARMm force field, molecular dynamics simulations over 5 ns were applied to four different systems——single nine peptides of coagulation Factor XII(FXII), nine peptides of FXII with hydrophobic, hydrophilic or zwitterionic material. According to the analysis of the RMSD, conformational energy and dihedral energy etc, the zwitterionic material and hydrophilic material are suitable for keeping the natural behavior of nine peptides of FXII.

Key words: Protein-surface interaction; Molecular dynamics simulation; Nine peptides of FXII; Zwitterionic; Conformation

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