COMPUTER MODELING STUDIES OF THE INTERACTION OF WATER WITH CARBOHYDRATES

Recent advances in computer speeds now make possible the use of numeri cal simulations to model directly the relationships between molecular structure and functional properties. Molecular mechanics calculations, particularly molecular dynamics and Monte Carlo simulations, have lon g been used to study aqueous systems, and have played a crucial role i n advancing our understanding of liquid water. It is also possible to use such computer simulations to study the interactions of solvent wat er with food molecules, which allows the direct theoretical examinatio n of the structural basis for solution properties. We have conducted a series of such studies of several prototypical carbohydrates in aqueo us solution. Solvent interactions were found to have significant effec ts on the conformational behavior of carbohydrates, and different solu tes were found to have different effects upon the solvent behavior. Th e nature of the interaction of water with carbohydrate functional grou ps was found to depend not only upon the nature of the functional grou p, but also upon its location in the molecule relative to other functi onal groups. Hydrogen bonding is particularly important in carbohydrat es, and was found to play a complex role in determining solution prope rties and conformation.