All-atom lipid bilayer self-assembly with the AMBER and CHARMM lipid force fields
Åge A Skjevik1, Benjamin D Madej, Callum J Dickson
1San Diego Supercomputer Center, University of California San Diego, 9500 Gilman Drive MC0505, La Jolla, California 92093-0505, USA. ross@rosswalker.co.uk.
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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