Abstract
A polarizable force-field, based on the Drude oscillator model, has been developed for cholesterol and the sphingomyelin class of lipids crucial to membrane raft formation, with testing performed on several 100 ns simulations. These have been validated against experimental observables as well as previous, nonpolarizable force-fields. Membrane bilayer properties, such as area-per-lipid and membrane thickness, produce results of comparable quantitative accuracy to those from the nonpolarizable force-field, while the membrane dipole potential is computed to be approximately 260 mV for a pure sphingomyelin bilayer, showing quantitative agreement with experimental results.
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