Lipid bilayer simulations allow the study of a model cell membrane at the molecular level. To this end, the General Amber Force Field (GAFF) has been modified to allow accurate simulation of a number of lipid types. GAFF has previously been implemented to simulate DOPC and DMPC bilayers. To successfully expand the system size and extend the lipid type, a recently developed program, Paramfit, was used to optimise torsional force field parameters. Fully solvated bilayers composed of 72, 288, 578 and 1152 DOPC, DMPC, DPPC, DLPC, POPC and POPE lipids have been simulated for up to 250ns each. In order to rigorously test the new parameters, a double bilayer, composed of two 288 lipid bilayers sandwiched on top of each other, has also been simulated for each lipid type. Structural properties, such as area per lipid, lipid volume, bilayer thickness and order parameter, show favourable comparison with experimental values. We plan to employ these new parameters to study drug-membrane interactions.

Lipid bilayer simulations: Expanding time and space with the General Amber Force Field

243rd National Meeting (2012)

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