Bending Free Energy from Simulation: Correspondence of Planar and Inverse Hexagonal Lipid Phases

AbstractSimulations of two distinct systems, one a planar bilayer, the other the inverse hexagonal phase, indicate consistent mechanical properties and curvature preferences, with single DOPE leaflets having a spontaneous curvature, R0 = −26 Å (experimentally ∼–29.2 Å) and DOPC leaflets preferring to be approximately flat (R0= –65 Å, experimentally ∼–87.3 Å). Additionally, a well-defined pivotal plane, where a DOPE leaflet bends at constant area, has been determined to be near the glycerol region of the lipid, consistent with the experimentally predicted plane. By examining the curvature frustration of both high and low curvature, the transferability of experimentally determined bending constants is supported. The techniques herein can be applied to predict the effect of biologically active molecules on the mechanical properties of lipid bilayers under well-controlled conditions