title: Optimizing Solute-Solute Interactions in the GLYCAM06 and CHARMM36 Carbohydrate Force Fields Using Osmotic Pressure Measurements.
abstract: 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.
authors.affiliation: Department of Biochemistry, University of Iowa , Iowa City, Iowa 52242, United States.
authors.forename: Wesley K
authors.initials: WK
authors.lastname: Lay
authors.affiliation: Department of Biochemistry, University of Iowa , Iowa City, Iowa 52242, United States.
authors.forename: Mark S
authors.initials: MS
authors.lastname: Miller
authors.affiliation: Department of Biochemistry, University of Iowa , Iowa City, Iowa 52242, United States.
authors.forename: Adrian H
authors.initials: AH
authors.lastname: Elcock
mesh_terms: D002241:Carbohydrates / Q000737:chemistry*; D003198:Computer Simulation; D003911:Dextrans / Q000737:chemistry; D005947:Glucose / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D009995:Osmosis; D009997:Osmotic Pressure; D012984:Software; D013395:Sucrose / Q000737:chemistry; D013816:Thermodynamics
chemical_list: D002241:Carbohydrates; D003911:Dextrans; D013395:Sucrose; D005947:Glucose