(376ao) Melting of Glucose Disaccharides Using Molecular Dynamic Methods

Equilibration studies of eight glucose disaccharides (α-maltose, β-maltose, sucrose, trehalose, isotrehalose, neotrehalose, galactose, and lactose) were performed at solid state temperatures for each molecule and 1 atmosphere. Molecular dynamic simulations were performed at constant pressure using a modified GROMOS 45a4 united atom force field. The torsional parameters and Lennard-Jones parameters were modified for this study. To test the force field, the computed density and the glycosidic torsion angles Φ and Ѱ and compared them to experimental results. In addition, the melting studies of α-maltose were performed at 1 atmosphere. The disaccharide melted at 1000 K way outside the melting range reported in experimental studies of 458 K to 460 K.