20 August 2015 Multiscale molecular modeling of tertiary supported lipid bilayers
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Abstract
Ternary lipid bilayer systems assembled from mixtures of dipalmitoylphosphatidylcholine (DPPC), dioleoylphosphatidylcholine (DOPC), and cholesterol have been studied using coarse-grained molecular dynamics at biologically relevant temperatures (280 K to 310 K), which are between the chain melting temperatures of the pure lipid component. Free lipid bilayers were simulated using the MARTINI model (Stage I) and a variant with water-water interactions reduced to 76% (Stage II). The latter was subsequently used for preparing supported lipid bilayer simulations (Stage III). Clustering of like lipids was observed, but the simulation timescale did not yield larger phaseseparated domains.
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Holden T. Ranz, Holden T. Ranz, Roland Faller, Roland Faller, } "Multiscale molecular modeling of tertiary supported lipid bilayers", Proc. SPIE 9549, Physical Chemistry of Interfaces and Nanomaterials XIV, 95491L (20 August 2015); doi: 10.1117/12.2184486; https://doi.org/10.1117/12.2184486
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