Search results for: Kenneth M. Merz
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A carbohydrate force field for amber and its application to the study of saccharide to surface adsorption
Journal of Molecular Structure: THEOCHEM > 1997 > 395-396 > 1-3 > 157-171
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 α and β 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 α-d-glucose onto a continuum...
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