Journal article
Optimizing Solute-Solute Interactions in the GLYCAM06 and CHARMM36 Carbohydrate Force Fields Using Osmotic Pressure Measurements
Journal of chemical theory and computation, Vol.12(4), pp.1401-1407
04/12/2016
DOI: 10.1021/acs.jctc.5b01136
PMCID: PMC5082696
PMID: 26967542
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.
Details
- Title: Subtitle
- Optimizing Solute-Solute Interactions in the GLYCAM06 and CHARMM36 Carbohydrate Force Fields Using Osmotic Pressure Measurements
- Creators
- Wesley K Lay - Department of Biochemistry, University of Iowa , Iowa City, Iowa 52242, United StatesMark S Miller - Department of Biochemistry, University of Iowa , Iowa City, Iowa 52242, United StatesAdrian H Elcock - Department of Biochemistry, University of Iowa , Iowa City, Iowa 52242, United States
- Resource Type
- Journal article
- Publication Details
- Journal of chemical theory and computation, Vol.12(4), pp.1401-1407
- DOI
- 10.1021/acs.jctc.5b01136
- PMID
- 26967542
- PMCID
- PMC5082696
- NLM abbreviation
- J Chem Theory Comput
- ISSN
- 1549-9618
- eISSN
- 1549-9626
- Publisher
- American Chemical Society (ACS); United States
- Grant note
- T32 GM008365 / NIGMS NIH HHS R01 GM087290 / NIGMS NIH HHS R01 GM099865 / NIGMS NIH HHS
- Language
- English
- Date published
- 04/12/2016
- Academic Unit
- Physics and Astronomy; Biochemistry and Molecular Biology
- Record Identifier
- 9984025270702771
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