作者：Chaofu Wu
关键字：pH effects; poly(propylene imine) dendrimer; molecular dynamics simulation
论文来源：期刊
具体来源：Molecular Simulation 2010; 36(14): 1164-1172
发表时间：2010年

This work presents the first molecular dynamics simulation of poly(propylene imine) (PPI) dendrimer in explicit water under various pH conditions. The sizes, shapes, surfaces/volumes and density profiles of the PPI dendrimer are analysed. The PPI dendrimer essentially approaches the perfect sphere under all pH conditions, and higher pH leads to more globular structure. The radius of gyration, solvent-accessible surface area (SASA) and solvent-excluded volume (SEV) are all found to increase significantly from high pH to neutral pH and to level thereafter until low pH, which illustrate the dramatic changes in the whole conformation of the dendrimer. These behaviours of the PPI dendrimer quite differ from those of polyamidoamine [Liu, et al. J. Am. Chem. Soc. 2009, 131, 2798–2799], which can be explained by the favourable interactions arising from the additional amide groups. The density profiles have also been calculated to confirm the shifts of density and back-folding of terminals and penetrations of water.

http://www.tandfonline.com/doi/abs/10.1080/08927022.2010.509860