Computer modelling of glucoside system in water

Lauryl glucoside is a surfactant that exhibits self-assembly. Lauryl glucoside has relatively simple molecular structure of 12 carbons chains makes it easier to be simulated with molecular dynamics (MD) simulation. From previous study, it was found that the amount of water molecules plays an important role in the stability of intermolecular interaction between glucoside and water molecules. In this research, MD simulation was applied to discover the interaction of glucoside system in water by using COMPASS force field. The objective of this research is to study the stability effect of different number of water molecules on glucoside. The simulation was performed by using Material Studio (MS) software at 2 ns simulation time. From the trajectory output files, the Radial Distribution Function (RDF) were analysed. By using MD simulation, various possible hydrogen bonds can be determined and the interactions between lauryl glucoside and water molecules can be investigated. Thus, the simulation lead to a discussion of the effects of interaction between a single lauryl glucoside molecule and different number of water molecules, and the stability on the interaction between lauryl glucoside-water system. A simulation using stearyl glucoside is to study the differences on the effects of interactions. The simulation shows that the system results in polymorphism and intramolecular hydrogen bonding dominates the interactions.