Heng Zhang, Hua Wang, Gui-ying Xu
Jan 20, 2013
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Influential Citations
23
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Journal
Colloids and Surfaces A: Physicochemical and Engineering Aspects
Abstract
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 π–π interaction as the mainly driving force for the gelation process.