Molecular Dynamics Simulation of a Lipid Bilayer with Dissolved Solutes

Abstract

This paper considers a computer simulation of a lipid bilayer with solute particles dissolved between the monolayers. The objective is to examine the bilayer system and to determine what effect, if any, the solutes have on the bilayer. Specifically, I consider the radial distnbution function of the layers composing the bilayer, the z displacement of the solutes, and the bilayer width. It is expected that the bilayer width will increase as the bilayer swells to include the additional particles, and this is indeed observed. Results for the neat bilayer show, by comparison of a previous simulation by Berendsen et. al., that the freely jointed chain model is a reasonable representation of the lipid molecules composing the monolayers. The simulations including solutes clearly demonstrate the presence of a solute layer which behaves as a two dimensional liquid.