First, we discuss our studies of DSPE-PEG2000 micelles in pure water and isotonic HEPES buffered saline solution. The experimentally observed micelle sizes (2 � 15 nm) strongly depend on the solvents and the lipid concentrations used, and the CMC is ~ 10 times higher in water than in buffer. Our extensive atomistic molecular dynamics simulations performed on graphical cards reveal that the observed assemblies have very different aggregation numbers of N ~ 90 in saline solution and N < 8 in water, caused by different screening of the DSPE-PEG2000 monomers. The modeling also reveals how the micelles carry drugs and other bioactive molecules. Next, we investigate a modular nanocarrier platform based on PEG-ylated dendron coils (PDCs). The experiments show that PDCs can self-assemble into micelles at CMCs that are by 1-2 orders of magnitude lower (more stable) than in linear copolymer counterparts. Our modelling also reveals that micelles based on PDCs have much better protected surfaces.

Nanocarriers based on highly PEG-ylated amphiphiles:   Atomistic structure, dynamics, and drug loading

243rd National Meeting (2012)

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