PEGylated assemblies are ubiquitous in the field of self-assembly.  We examine the phase behavior for PEG-lipid mixtures at the monolayer surface and in bulk solution.  We utilize a coarse-grained molecular dynamics approach, utilizing lipid models previously developed within the Klein group.  In order to parameterize the mixing interactions with PEG, we examine the surface tension of PEG-lipid and DMPC lipid monolayers and find excellent agreement with reported experimental measurements.  Moreover, we next examine how the mol fraction of PEGlipid shifts the phase behavior of self-assemblies for a mixture of PEG-lipid and DPPC, characterizing the shift from the liposome phase to the bicelle phase to the micellar phase.  Additionally, we address the interactions of a poly(ethylene oxide) -poly(caprolactone) (PEO-PCL) spherical micelle with an equimolar mixed DMPC - DOPE lipid membrane utilizing enhanced sampling techniques.

Coarse-grained molecular dynamics of PEGylated assemblies

245th National Meeting (2013)

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