مقاله A molecular dynamics simulation of N-(fluorenyl-9-methoxycarbonyl)- dipeptides supramolecular hydrogel : تی پی بین

خلاصه مقاله

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 – interaction as the mainly driving force for the gelation process.

نویسندگان

Heng Zhang [ Key Laboratory of Colloid and Interface Chemistry, Shandong University, Jinan 250100, China ]

Hua Wang [ Key Laboratory of Colloid and Interface Chemistry, Shandong University, Jinan 250100, China ]

Guiying Xu [ Key Laboratory of Colloid and Interface Chemistry, Shandong University, Jinan 250100, China ]

Shiling Yuan [ Key Laboratory of Colloid and Interface Chemistry, Shandong University, Jinan 250100, China ]

کلمات کلیدی

Coarse grained models MD simulation Hydrogel Fmoc dipeptides

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Colloids and Surfaces A: Physicochemical and Engineering Aspects

Colloids and Surfaces A: Physicochemical and Engineering Aspects is an international journal devoted to the science underlying applications ofcolloids and interfacial phenomena. The journal aims at publishing high quality research papers featuring new materials or new insights into the role of colloid and interface science in (for example) food, energy, minerals processing, pharmaceuticals or the environment.Criteria for publication in Colloids and Surfaces A are novelty, quality and current interest. Manuscripts which only make routine use of or minor extensions to well established methodologies (e.g. fitting adsorption data to a Langmuir or Freundlich isotherm) are no appropriate for the journal.

حوزه های تحت پوشش : Physicochemical , food, energy, minerals processing, pharmaceuticals , environment