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Computer modelling and simulations of thermotropic and lyotropic alkyl glycoside bilayers

Simulations on bilayers have previously proven their ability to provide insights to membrane functions such as fusion. Most simulations are based on the major components of cell membranes, which are phospholipids and cholesterol. Membranes can be explained on the basis of hydrophilic and hydrophobic interactions via hydrogen bonding, van der Waals interactions and repulsive forces. While particularly phospholipids have gained significant attention in bio-related modelling and simulations, glycolipids, which constitute another major component of cell membranes, have not been similarly studied. Here we present the simulation of bilayers for the six most common and simple stereoisomeric glycolipids, namely the aand b-octyl glycosides of glucose, galactose and mannose, in both thermotropic and lyotropic systems. All these compounds form thermotropic smectic A phases and can exhibit lyotropic lamellar assemblies. We have studied the hydrogen bonding and linked the results to the temperature stability of the corresponding liquid crystal phase. In addition to the mesophase-stabilizing effect of hydrogen bonding in general, we found that the thermal stability appears to be particularly affected by intralayer hydrogen bonding. The simulations also confirmed a significant difference in the density of the lipophilic region for aand bglycosides, which has previously been used to explain differences in clearing temperatures.