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

• DOI: 10.1021/acs.jctc.5b01136
• Publication Date: 2016-03-11T20:10:07Z
• Authors: Wesley K. Lay; Mark S. Miller; Adrian H. Elcock
• Keywords: Osmotic pressure; Force Field; Osmotic coefficient

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