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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 inter-solute nonbonded parameters to reproduce the experimental osmotic coefficient of glucose at 1M. The modified parameters improve behavior...
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| Publié dans: | J Chem Theory Comput |
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| Auteurs principaux: | , , |
| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2016
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5082696/ https://ncbi.nlm.nih.gov/pubmed/26967542 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b01136 |
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