高等学校化学学报 ›› 2015, Vol. 36 ›› Issue (11): 2171.doi: 10.7503/cjcu20150546

• 物理化学 • 上一篇    下一篇

Fmoc-FF二肽分子自组装过程的分子动力学研究

郭凯, 张恒, 孙继超, 苑世领(), 刘成卜   

  1. 山东大学化学与化工学院, 济南 250100
  • 收稿日期:2015-07-14 出版日期:2015-11-10 发布日期:2015-10-12
  • 作者简介:联系人简介: 苑世领, 男, 博士, 教授, 主要从事分子动力学模拟研究. E-mail:shilingyuan@sdu.edu.cn
  • 基金资助:
    国家自然科学基金(批准号: 21173128)资助

Molecular Dynamics Simulation on Self-Assembly of Fmoc-FF Dipeptide

GUO Kai, ZHANG Heng, SUN Jichao, YUAN Shiling*(), LIU Chengbu   

  1. School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China
  • Received:2015-07-14 Online:2015-11-10 Published:2015-10-12
  • Contact: YUAN Shiling E-mail:shilingyuan@sdu.edu.cn
  • Supported by:
    † Supported by the National Natural Science Foundation of China(No.21173128)

摘要:

采用分子动力学方法模拟研究了Fmoc-FF二肽分子在溶液中的自组装过程, 探究了自组装过程中的驱动力及水桥结构对聚集体稳定性的影响. 结果表明, Fmoc-FF二肽分子可以在水溶液中自组装形成结构规整的圆柱形纳米棒; 根据Fmoc环间的径向分布函数, 通过比较二肽分子之间及二肽分子与水分子间的相互作用, 推测二肽分子间的π-π相互作用是自组装过程的主要驱动力; 另外的驱动作用体现在二肽分子与水分子之间形成的氢键, 其中水分子以水桥结构连接不同的二肽分子, 这种水桥结构对自组装结构具有稳定作用.

关键词: Fmoc-FF二肽分子自组装, 水凝胶, π-π作用, 氢键, 分子动力学模拟

Abstract:

Molecular dynamics simulations were performed to investigate the self-assembly of Fmoc-FF dipeptide. The driving force of self-assembly and the effect of water bridge were investigated. During the simulation, Fmoc-FF dipeptides were first dispersed in aqueous solution and then the self-assembly occurred rapidly in a very short simulation time. At last the system reached the dynamics balance and the dipeptide could self-assemble into well-ordered cylindrical nanostructure. Computational analysis of radial distribution function(RDF) between fluorenyl rings showed a typical π-π interaction distance and some well-recognized π-π stacking geometries could be found from the nanostructures such as T-shaped and Herringbone structure. Further the interaction energy between Fmoc-FF dipeptide and water molecules and between different parts of Fmoc-FF dipeptide were calculated to make sure that the Fmoc-FF dipeptide tended to self-assemble into an aggregate and the major interaction was between fluorenyl rings. At last, the properties of hydrogen bond formed between water molecules and certain atoms of Fmoc-FF dipeptide indicated that water bridge structure could exist between two dipeptides and further stabilize the self-assembly aggregate.

Key words: Self-assembly of Fmoc-FF dipeptide, Hydrogel, π-π interaction, Hydrogen bond, Molecular dynamics simulation

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