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

作者：Guo Kai; Zhang Heng; Sun Jichao; Yuan Shiling^*; Liu Chengbu

来源：Chemical Journal of Chinese Universities, 2015, 36(11): 2171-2178.

DOI：10.7503/cjcu20150546

• Self-assembly of Fmoc-FF dipeptide
• Hydrogel
• pi-pi interaction
• Hydrogen bond
• Molecular dynamics simulation

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 RDF) between fluorenyl rings showed a typical pi-pi interaction distance and some well-recognized pi-pi 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.

• 出版日期2015-11-10
• 单位山东大学