MOLECULAR DYNAMICS SIMULATIONS OF CARBOHYDRATE SOLVATION

Molecular dynamics simulations are ideally suited for studying the properties of aqueous solutions of biological molecules, which have been difficult to probe experimentally. A series of such simulations of carbohydrates in recent years makes possible a general survey of solvation for this class of molecules. The incorporation of solvation effects into theoretical models of sugars was found to be necessary to produce realistic results. The relative rigidity of the pyranose ring forms of the sugars allows a mapping of the anisotropic structuring of water around carbohydrate solutes. The detailed structuring imposed on the solvent was found to be a function of each solute molecular structure and to have significant effects on the properties of the solutions.