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Article
Sodium ion interactions with aqueous glucose: Insights from quantum mechanics, molecular dynamics, and experiment
Journal of Physical Chemistry B
  • Heather B. Mayes, Northwestern University
  • Jianhui Tian, Los Alamos National Laboratory
  • Michael W. Nolte, Iowa State University
  • Brent H. Shanks, Iowa State University
  • Gregg T. Beckham, National Renewable Energy Laboratory
  • S. Gnanakaran, Los Alamos National Laboratory
  • Linda J. Broadbelt, Northwestern University
Document Type
Article
Publication Version
Published Version
Publication Date
1-1-2014
DOI
10.1021/jp409481f
Abstract

In the last several decades, significant efforts have been conducted to understand the fundamental reactivity of glucose derived from plant biomass in various chemical environments for conversion to renewable fuels and chemicals. For reactions of glucose in water, it is known that inorganic salts naturally present in biomass alter the product distribution in various deconstruction processes. However, the molecular-level interactions of alkali metal ions and glucose are unknown. These interactions are of physiological interest as well, for example, as they relate to cation-glucose cotransport. Here, we employ quantum mechanics (QM) to understand the interaction of a prevalent alkali metal, sodium, with glucose from a structural and thermodynamic perspective. The effect on B-glucose is subtle: a sodium ion perturbs bond lengths and atomic partial charges less than rotating a hydroxymethyl group. In contrast, the presence of a sodium ion significantly perturbs the partial charges of α-glucose anomeric and ring oxygens. Molecular dynamics (MD) simulations provide dynamic sampling in explicit water, and both the QM and the MD results show that sodium ions associate at many positions with respect to glucose with reasonably equivalent propensity. This promiscuous binding nature of Na + suggests that computational studies of glucose reactions in the presence of inorganic salts need to ensure thorough sampling of the cation positions, in addition to sampling glucose rotamers. The effect of NaCl on the relative populations of the anomers is experimentally quantified with light polarimetry. These results support the computational findings that Na + interacts similarly with a- and B-glucose.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry B 118 (2014): 1990, doi: 10.1021/jp409481f. Copyright 2014 American Chemical Society.

Copyright Owner
American Chemical Society
Language
en
Date Available
2015-03-11
File Format
application/pdf
Citation Information
Heather B. Mayes, Jianhui Tian, Michael W. Nolte, Brent H. Shanks, et al.. "Sodium ion interactions with aqueous glucose: Insights from quantum mechanics, molecular dynamics, and experiment" Journal of Physical Chemistry B Vol. 118 Iss. 8 (2014) p. 1990 - 2000
Available at: http://works.bepress.com/brent_shanks/21/