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

作者：Li Bo; Zhu Hao Miao; Wang Ying; Zhao Bo; Li Li^*; Shen Jian

来源：Chemical Journal of Chinese Universities, 2009, 30(11): 23-28.

• Protein-surface interaction
• Molecular dynamics simulation
• Nine peptides of FXII
• Zwitterionic
• Conformation

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.

• 出版日期2009-11-30
• 单位南京大学; 南京师范大学