Abstract:

Objective The 3-Dimensional structure of G3, G4, and G5 PAMAM dendrimers were investigated by molecular dynamic simulation. Methods Simulation was performed on SGI Octane2 workstation. Specifically, Insight II 2000 software was employed to simulate the structure of PAMAM dendrimers under vacuum condition. Results With the increasing of the generation (G3～G5), the Dendrimers undergoes a transition from an opener, asymmetrical structure to a more compact, symmetrical global structure. Thus, for G5 PAMAM dendrimer, it has large amount of external amine groups and internal cavities as well. Conclusion The computational simulation data show that G5 PAMAM is a highly ordered, 3-demensional global macromolecule. The internal cavities and external functional groups offer G5 PAMAM dendrimer a great potential as carrier for various drugs.

Key words: PAMAM, synthesis, simulation