All-atom lipid bilayer self-assembly with the AMBER and CHARMM lipid force fields
Åge A. Skjevik(San Diego Supercomputer Center), Benjamin D. Madej(San Diego Supercomputer Center), Callum J. Dickson(Kensington Health), Knut Teigen(University of Bergen), Ross C. Walker(San Diego Supercomputer Center), Ian R. Gould(Kensington Health)
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Abstract
This communication reports the first example of spontaneous lipid bilayer formation in unbiased all-atom molecular dynamics (MD) simulations. Using two different lipid force fields we show simulations started from random mixtures of lipids and water in which four different types of phospholipids self-assemble into organized bilayers in under 1 microsecond.
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