Molecular Dynamics Simulations of Carbohydrate Solvation

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The Theoretical and Computational Chemistry Program of the Chemistry Division is supporting work by John W. Brady, Jr. at Cornell University on molecular dynamics simulation of the conformations and dynamics of carbohydrates in water solution. The work includes parameterization of a molecular dynamics program especially designed to reproduce the factors controlling carbohydrate conformational flexibility as affected by aqueous solvation. Theoretical prediction of molecular structure by use of empirically derived vibrational force and interaction constants has had much success both for small molecules and in large DNA and protein studies. Little effort has been expended on the biologically significant family of carbohydrates, probably because of the difficulties presented by their polyfunctional, highly flexible structures. Dr. Brady is attempting to extend the use of molecular mechanics to these systems so that the technique can be used in studies of cell binding, antigenicity, and viral attack.