MOLECULAR-DYNAMICS AND MONTE-CARLO SIMULATIONS OF LIPID BILAYERS

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