Mechanism of Amylose-flavor Molecule-inclusion Compound Formation Simulated By Molecular Dynamics
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Abstract:
In this study, glucose molecular force field and Gromacs software were used to simulate the molecular conformation of amylose, its folding in aqueous solution, and the process of formation of inclusion compounds with three small alcohol molecules, n-hexanol, n-heptanol, and n-octanol. The results were compared with previous experimental characterization to clarify the mechanism of formation of the V-shaped amylose inclusion compounds and the interactions between amylose and guest molecules contributing flavor. Amylose exhibits a free stretch of spiral coil configuration in aqueous solution, which is more obvious with a decrease of water content within a certain range. In the stimulated formation of inclusion compounds with alcohol molecules, the changing trends of root mean square deviation (RMSD) were similar, showing a corresponding increase with a rise in temperature. This shows that the inclusion compound system had a consistent macro appearance; however, the number of hydrogen bonds, the cutting process distribution of intermolecular forces, system electric potential, and so on varied between target molecules. Putting all the parameters together, the molecular dynamics simulation can provide strong evidence to predict the possibility of inclusion formation at a molecular level. It also confirms that amylose combines with other molecules to form relatively stable inclusion configurations.
