Atomistic simulations of the interaction between lipid bilayers and substrates

DR Heine and AR Rammohan and J Balakrishnan, MOLECULAR SIMULATION, 33, 391-397 (2007).

DOI: 10.1080/08927020601154124

Many modem biological applications involve the interaction of lipid bilayers with a substrate. Although free bilayers in solution have been studied extensively, the influence of a substrate on the complex dynamic behavior of a supported lipid bilayer (SLB) is not fully understood. We present fully atomistic molecular dynamics simulations of a lipid bilayer supported on alpha-quartz substrates with explicit water molecules. The results show an equilibrium separation distance of 33-35 angstrom between the lipid and substrate for both bare and hydroxylated quartz substrates, in excellent agreement with experimental measurements. The bilayer adhesion energy is found to be 30 mN/m on a hydroxylated a-quartz surface and 50 mN/m on a bare a-quartz surface, higher than experimental measurements of both free and fixed bilayers.

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