Coarse-grained modelling of urea-adamantyl functionalised poly(propylene imine) dendrimers

Abstract

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Multivalency in a Dendritic Host–Guest System

“…Specifically, we consider the fifth-generation urea–adamantyl-terminated poly(propyleneimine) dendrimer (PPIUA, G 5: DAB-dendr-(urea-adamantyl) 64 , Figure 1a) in combination with mono-, bi-, and tetravalent ureidoacetic acid guests (Figure 1d–f). For this purpose we expand our coarse-grained (CG) PPIUA dendrimer model 18 with multivalent acetic acid guests. Simulations of dendrimers with guests have been reported previously.…”

“…Specifically, we consider the fifth-generation urea–adamantyl-terminated poly­(propyleneimine) dendrimer (PPIUA, G 5: DAB-dendr-(urea-adamantyl) 64 , Figure a) in combination with mono-, bi-, and tetravalent ureidoacetic acid guests (Figure d–f). For this purpose we expand our coarse-grained (CG) PPIUA dendrimer model with multivalent acetic acid guests. Simulations of dendrimers with guests have been reported previously. , They typically involve a dendrimer encapsulating small molecules − (a dendritic box) or dendrimer–DNA/RNA coiling. − Though the latter could be considered as multivalent interactions between large polyelectrolytes, simulations of dendrimers with many small multivalent guests are novel.…”

Coarse-grained simulations of poly(propylene imine) dendrimers in solution

“…In Figure 3 these values are compared to the radii of the solitary G4 and G5 dendrimers as calculated in our preceding paper 5 . Evidently in low concentrations the radii are the same, but with increased concentration the dendrimers become more and more compacted.…”

“…In this study, we use the coarse-grained model developed before to examine the behavior of poly(propylene imine) (PPI) and poly(propylene imine)-urea-adamantyl (PPIUA) dendrimers in water 5 . This coarse-grained model for PPI is illustrated in Figure 1.…”

“…In these computer models the focus commonly is on the average shape or internal structure of a single dendrimer [3][4][5] .…”