American Chemical Society
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Structure and Dynamics of Highly PEG-ylated Sterically Stabilized Micelles in Aqueous Media

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journal contribution
posted on 2011-08-31, 00:00 authored by Lela Vuković, Fatima A. Khatib, Stephanie P. Drake, Antonett Madriaga, Kenneth S. Brandenburg, Petr Král, Hayat Onyuksel
Molecular assemblies of highly PEG-ylated phospholipids are important in many biomedical applications. We have studied sterically stabilized micelles (SSMs) of self-assembled DSPE–PEG2000 in pure water and isotonic HEPES-buffered saline solution. The observed SSM sizes of 2–15 nm largely depend on the solvent and the lipid concentration used. The critical micelle concentration of DSPE–PEG2000 is ∼10 times higher in water than in buffer, and the viscosity of the dispersion dramatically increases with the lipid concentration. To explain the experimentally observed results, we performed atomistic molecular dynamics simulations of solvated SSMs. Our modeling revealed that the observed assemblies have very different aggregation numbers (Nagg ≈ 90 in saline solution and Nagg < 8 in water) because of very different screening of their charged PO4 groups. We also demonstrate that the micelle cores can inflate and their coronas can fluctuate strongly, thus allowing storage and delivery of molecules with different chemistries.