Analysis of simulated NMR order parameters for lipid bilayer structure determination

Abstract

The conventional formula for relating CD2 average order parameters <Sn> to average methylenic travel <Dn> is flawed when compared to molecular dynamics simulations of dipalmitoylphosphatidylcholine. Inspired by the simulated probability distribution functions, a new formula is derived that satisfactorily relates these quantities. This formula is used to obtain the average chain length <LC>, and the result agrees with the direct simulation result for <LC>. The simulation also yields a hydrocarbon thickness 2<DC>. The result <LC> = <DC> is consistent with a model of chain packing with both early chain termination and partial interdigitation of chains from opposing monolayers. The actual simulated area per lipid <A> is easily obtained from the order parameters. However, when this method is applied to NMR order parameter data from dimyristoylphosphatidylcholine, the resulting <A> is 10% larger than the currently accepted value.