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Polymers 2017, 9(10), 488;

Cluster Formation of Polyphilic Molecules Solvated in a DPPC Bilayer

Institute of Chemistry, MLU Halle-Wittenberg, von-Danckelmann-Platz 4, 06120 Halle, Germany
Author to whom correspondence should be addressed.
Received: 15 September 2017 / Revised: 29 September 2017 / Accepted: 29 September 2017 / Published: 6 October 2017
(This article belongs to the Special Issue From Amphiphilic to Polyphilic Polymers)
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We analyse the initial stages of cluster formation of polyphilic additive molecules which are solvated in a dipalmitoylphosphatidylcholine (DPPC) lipid bilayer. Our polyphilic molecules comprise an aromatic (trans-bilayer) core domain with (out-of-bilayer) glycerol terminations, complemented with a fluorophilic and an alkyl side chain, both of which are confined within the aliphatic segment of the bilayer. Large-scale molecular dynamics simulations (1 μ s total duration) of a set of six of such polyphilic additives reveal the initial steps towards supramolecular aggregation induced by the specific philicity properties of the molecules. For our intermediate system size of six polyphiles, the transient but recurrent formation of a trimer is observed on a characteristic timescale of about 100 ns. The alkane/perfluoroalkane side chains show a very distinct conformational distribution inside the bilayer thanks to their different philicity, despite their identical anchoring in the trans-bilayer segment of the polyphile. The diffusive mobility of the polyphilic additives is about the same as that of the surrounding lipids, although it crosses both bilayer leaflets and tends to self-associate. View Full-Text
Keywords: lipid bilayer; DPPC; bolapolyphile; diffusion coefficient; perfluorinated; molecular dynamics (MD) lipid bilayer; DPPC; bolapolyphile; diffusion coefficient; perfluorinated; molecular dynamics (MD)

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Guo, X.-Y.; Peschel, C.; Watermann, T.; Rudorff, G.F.; Sebastiani, D. Cluster Formation of Polyphilic Molecules Solvated in a DPPC Bilayer. Polymers 2017, 9, 488.

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