Monte Carlo studies of lipid / water interfaces

Abstract

The results of a series of numerical simulations of the aqueous interface near several types of lipid bilayer headgroups are presented. The Monte Carlo method was used to study 172 water molecules located between two lipid bilayers separated by 24.5 Å. The types of headgroups used in the studies include phosphorylcholine, -ethanolamine and -serine. The quantities calculated were molecular density, dipolar orientation and number of hydrogen bonds as functions of the distance from the interfacial regions. The data point out important differences in the organization of the interfacial water for each of the three different lipids.