A carbohydrate force field for AMBER and its application to the study of saccharide to surface adsorption

An optimized carbohydrate force field for AMBER is reviewed. Of the changes to the original AMBER force field, the revised version contains separate charge sets for alpha and beta anomers and can be extended to polysaccharides. It is tested through free energy perturbation and molecular dynamics simulations. This force field is then used to study the adsorption process of alpha-D-glucose onto a continuum graphite surface by constructing a potential of mean force (PMF) profile of the sugar molecule with the surface. Analyses at various points along the reaction pathway provide useful insights with respect to the sugar and solvent structures. (C) 1997 Elsevier Science B.V.