The goal of this project is to characterize the structure of bacterial capsular polysaccharides related to invasive disease in humans. An additional goal of this research is to characterize the solution conformation of these bacterial polysaccharides through NMR studies and theoretical calculations. The conformational preference of alpha-L-Rhap-(1->)alpha-L-Rhap-(1->OMe) was studied by extensive NOE NMR studies and molecular dynamics trajectories. Although there was some ambiguity in definitively establishing the conformational preference about the glycosidic torsion angle, it was nonetheless apparent that the MD simulations did not accurately reflect the internal dynamics of the molecule and that the MD parameters must be modified. We are currently modifying the potential functions for the MD simulations.
