Optimizing Solute-Solute Interactions in the GLYCAM06 and CHARMM36 Carbohydrate Force Fields Using Osmotic Pressure Measurements.
| Autor: | Lay WK; Department of Biochemistry, University of Iowa , Iowa City, Iowa 52242, United States., Miller MS; Department of Biochemistry, University of Iowa , Iowa City, Iowa 52242, United States., Elcock AH; Department of Biochemistry, University of Iowa , Iowa City, Iowa 52242, United States. |
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| Jazyk: | angličtina |
| Zdroj: | Journal of chemical theory and computation [J Chem Theory Comput] 2016 Apr 12; Vol. 12 (4), pp. 1401-7. Date of Electronic Publication: 2016 Mar 22. |
| DOI: | 10.1021/acs.jctc.5b01136 |
| Abstrakt: | 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. |
| Databáze: | MEDLINE |
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