Molecular dynamics and Monte Carlo simulations of lipid bilayers

Abstract

Molecular dynamics simulations of lipid bilayer/water systems have been reported by a number of groups, and are generally in good agreement with experimental results and with each other. The bilayer interior has been found closely to resemble an alkane melt although, because the chains are oriented, diffusion of benzene and water is more rapid in the center than near the surface. The waters at the interface are oriented for several layers, with the polarization profile monotonic and possibly a stretched exponential. Stochastic dynamics simulations have been extended to unsaturated lipids, and recently developed Monte Carlo methods have been used to sample a variety of lipid systems efficiently.