Optimizing Solute–Solute Interactions in the GLYCAM06 and CHARMM36 Carbohydrate Force Fields Using Osmotic Pressure Measurements

GLYCAM06 and CHARMM36
are successful force fields for modeling
carbohydrates. To correct recently identified deficiencies with both
force fields, we adjusted intersolute nonbonded parameters to reproduce
the experimental osmotic coefficient of glucose at 1 M. The modified
parameters improve behavior of glucose and sucrose up to 4 M and improve
modeling of a dextran 55-mer. While the modified parameters may not
be applicable to all carbohydrates, they highlight the use of osmotic
simulations to optimize force fields.