A molecular dynamics simulation of N-(fluorenyl-9-methoxycarbonyl)-dipeptides supramolecular hydrogel

作者：Zhang Heng; Wang Hua; Xu Guiying; Yuan Shiling^*

来源：Colloids and Surfaces A: Physicochemical and Engineering Aspects , 2013, 417: 217-223.

DOI：10.1016/j.colsurfa.2012.10.066

• Coarse grained models
• MD simulation
• Hydrogel
• Fmoc-dipeptides

Fmoc protected D-Ala-D-Ala dipeptides were known to self-assemble into supramolecular hydrogel with interesting properties. However their molecular mechanisms were not well understood. In this study, a series of coarse grained molecular dynamics simulation were conducted to investigate the formation of this hydrogel at different concentrations. The three dimensional network of hydrogel and the stacking of the Fmoc planes were observed intuitively from the snapshots of the trajectory. Importantly, by analyzing the RDF of Fmoc planes' centriods and the distribution of neighboring Fmocs, we confirmed the pi-pi interaction as the mainly driving force for the gelation process.

• 出版日期2013-1-20