MOLECULAR MECHANICS STUDIES OF CARBOHYDRATE SOLVATION

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The proposed project will involve molecular mechanics simulations of the aqueous solvation of simple carbohydrate molecules. Molecular dynamics will be used to study the effects of carbohydrate solutes upon the structure and behavior of water and the effects which solvent water molecules have upon the conformational preferences of various sugars. The postulated influence of certain specific sugar stereochemistries upon solvent structure will be of particular interest. The role of aqueous solvent in the conformational equilibrium between low energy conformations in the disaccharide maltose will also be studied using molecular dynamics, and Monte Carlo calculations with umbrella sampling techniques will be used to compute the potentials of mean force for conformational transitions in this system. These molecules serve as models for conformational studies of larger oligosaccharides and polysaccharides in a manner analogous to the relationship between the conformations of dipeptides and those of proteins, and solvation of these molecules is of medical importance since carbohydrates are involved in a number of biological processes such as cell binding and antibody recognition in which the conformation of oligosaccharides may be significant. Since these processes usually occur in an aqueous environment, the effects of solvent waters upon disaccharides and their component simple sugars is of interest.