Determination of molecular interactions of galactosides solution with water using computer modelling

Galactosides as carbohydrate receptors play an important roles in biological recognition events. A galactoside is a glycoside that yields galactose on hydrolysis. Examination of the extent and pattern of hydrogen bonding between water and sugar molecule hydroxyl group resulting that galactose and glucose derivatives were substantially better hydrogen bond donors. The hydrophilic region is mainly dominate by the non-bonded van der Waals force, whilst in the hydrophilic region, the long range of electrostatic interaction from hydroxyl group plays a critical role. Molecular dynamics (MD) simulation of interaction between lauryl galactoside and water were assessed by using Accelrys Material Studio 7.0. Hence, the aim of this work is to identify the most stable hydrogen bond between lauryl galactoside and water by using computational technique. The viscoelastic properties by expansion in the amorphous region was shown in the molecular dynamic. By varying the number of water molecules with lauryl galactoside, the interaction between water molecules was observed. The simulations results show that for water with 4 molecules, the interaction between water molecules and lauryl galactoside is stronger at higher water molecules.