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. Author manuscript; available in PMC: 2019 Sep 4.
Published in final edited form as: ACS Sustain Chem Eng. 2018 Jul 31;6(9):11704–11715. doi: 10.1021/acssuschemeng.8b01959

Figure 1. DMD simulations of dendrimers with different sizes and surface modifications.

Figure 1.

(A) The averaged Rg of PAMAM dendrimers derived from DMD simulations. Eight PAMAM dendrimers include unmodified PAMAM from G1 to G4, negative charged PAMAM dendrimer (PAMAM-SA), and surface modified by hydroxyl (OH), polyethylene glycol (PEG), and phosphorylcholine (PC). The error bars corresponded to the standard error of mean (SEM) from independent simulations. From top to bottom, the schematic chemical structures for amine, OH, PC, PEG, and SA-terminated groups are given in the inset. (B) Snapshot structures from equilibrated DMD simulations are shown in stick representations for each of the eight types of PAMAM dendrimers. The terminal groups are shown in different colors - amine group in blue, OH in cyan, PC in purple, PEG in wheat, and SA in orange.