NDLI: Probing the structure of PEGylated-lipid assemblies by coarse-grained molecular dynamics

Content Provider	Royal Society of Chemistry (RSC)
Author	Loverde, Sharon M. Shinoda, Wataru Klein, Michael L. Discher, Dennis E.
Copyright Year	2013
Abstract	Poly(ethylene glycol) (PEG) and various zwitterionic species are now used routinely as components in soft biomaterials. The study of mixtures composed of PEGylated-lipids with zwitterionic lipids provides an excellent opportunity to understand molecular interactions in such systems. To this end, we examine the liposome/bicelle/micelle phase behavior of such mixtures in bulk solution and as monolayers at the air–water interface, utilizing a coarse-grained molecular-dynamics (CG-MD) approach rooted in experimental parameters that inform the nature of the short-range interactions. Specifically, we examine mixtures of PEGylated lipid and dimyristoylphosphatidylcholine (DMPC) lipid monolayers and find the standard force fields yield calculated surface tensions in agreement with experiment. Long-time CG-MD simulations (∼0.5 microsecond) of the self-assembly for different concentrations of PEG indicate the critical micellar size for the aggregate to form a bicelle from a spherical micellar nucleus. At lower PEG concentrations we find self-assembly of the PEGylated lipid into a liposome coexisting with a mixture of smaller bicelles. Examination of large individual bicelles (1000 lipids) at increasing concentrations of PEG indicates that the degree of PEG de-mixing towards the outer radius of the bicelle is correlated with the overall concentration of PEG in the bicelle. The CG-MD approach used herein should be a useful complement to experimental studies designed to probe solute (drug) interactions with such membrane systems.
Starting Page	11549
Ending Page	11556
Page Count	8
File Format	HTM / HTML PDF
ISSN	1744683X
Volume Number	9
Issue Number	48
Journal	Soft Matter
DOI	10.1039/c3sm52290c
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Ethylene glycol Self-assembly Liposome Micelle Biomaterial Microsecond Lipid
Content Type	Text
Resource Type	Article
Subject	Chemistry Condensed Matter Physics

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