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Proper Balance of Solvent-Solute and Solute-Solute Interactions in the Treatment of the Diffusion of Glucose using the Drude Polarizable Force Field

Motivated by underestimation of the diffusion constant of glucose in aqueous solution at high glucose concentrations we performed additional optimization of the Drude polarizable hexopyranose monosaccharide force field. This indicated aggregation of the glucose at higher concentrations, which is a c...

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Publicado en:Carbohydr Res
Main Authors: Yang, Mingjun, Aytenfisu, Asaminew H., MacKerell, Alexander D.
Formato: Artigo
Idioma:Inglês
Publicado: 2018
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Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC5809005/
https://ncbi.nlm.nih.gov/pubmed/29422120
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.carres.2018.01.004
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