Abstract
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 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.
Highlights
Molecules which have the ability of self-assembling are of huge interest for biochemical, and nanosized materials [1]
The results are compared with a pure DPPC bilayer system, available experimental data and former results of our group
Investigation of DPPC and B16/10 molecules lateral mobility in a planar lipid bilayer are carried out and the results are compared with the pure bilayer system
Summary
Molecules which have the ability of self-assembling are of huge interest for biochemical (lipid bilayers), and nanosized materials [1]. These simulations provide complementary information to experiments [25,29,30,31,32,33,34] They can yield molecular-level insight into the structure and dynamics of these systems with a spatial resolution and time-scale that may not be feasible experimentally. Summarized, they serve as rich sources of quantitative data on molecular flexibility, lipid diffusion, ordering and atomic interactions. The results are compared with available experimental and literature data
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