Method of evaluating curvature-dependent elastic parameters for small unilamellar vesicles using molecular dynamics trajectory

Abstract

A numerical method is proposed for evaluating the curvature dependency of elastic parameters of a spherical vesicle based on a calculation of the pressure profile across the membrane. The proposed method is particularly useful for small unilamellar vesicles (SUVs), in which the internal structure of the membrane is asymmetric owing to the high curvature. In this case, the elastic energy is insufficiently described as a perturbation from a planar membrane. The calculated saddle-splay curvature modulus of SUVs, which is about 16 nm in diameter, is found to be much higher than that of a planar membrane. A comparison of the free energy change in the initial stage of vesicle-to-bicelle transformation with the Fromherz theory demonstrates that the elastic parameters estimated for SUVs provide better estimation of the free energy than those estimated for a planar membrane.