Conformational analysis and dynamics of mannobiosides and mannotriosides using Monte Carlo/stochastic dynamics simulations Original Research Article

The conformation and dynamics of α-(1 → 2)-mannobioside, α-(1 → 6)-mannobioside, and of the trisaccharide α-Man-(1 → 2)-α-Man-(1 → 6)-α- Man-OMe were studied using Monte Carlo/stochastic dynamics (MC/SD) simulations, the AMBER* force field, and the GB/SA implicit water solvation model. The results are in agreement with available experimental data.