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Title: Molecular Mechanism of Specific Ion Interactions Between Alkali Cations and Acetate Anion in Aqueous Solution: A Molecular Dynamics Study

Abstract

Specific ion interactions between the alkali cations (i.e., Li+, Na+ and K+) and an acetate anion in aqueous solution were studied using molecular dynamics simulation techniques and polarizable potential models. The ions-acetate systems were used as a model for understanding the interactions between ions and protein surfaces. We computed free energy profiles for different ion pairs using constrained mean force methods. Upon analyzing the computed free energy profiles for the Na+/K+-acetate ion-pairs, we observed a deeper contact ion minimum and also a larger association constant for the Na+-acetate pair compared to the corresponding K+-acetate pair. These observations help to demonstrate the preferential binding of Na+ over K+ to protein surfaces.

Authors:
;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1047353
Report Number(s):
PNNL-SA-85963
Journal ID: ISSN 1520-6106; KC0301020; TRN: US201216%%212
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of Physical Chemistry B
Additional Journal Information:
Journal Volume: 116; Journal Issue: 25; Journal ID: ISSN 1520-6106
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES; 60 APPLIED LIFE SCIENCES; ACETATES; ANIONS; AQUEOUS SOLUTIONS; CATIONS; MOLECULAR DYNAMICS METHOD; FREE ENERGY; INTERACTIONS; ION PAIRS; IONS; POTENTIALS; PROTEINS; SIMULATION; SURFACES

Citation Formats

Annapureddy, Harsha V., and Dang, Liem X. Molecular Mechanism of Specific Ion Interactions Between Alkali Cations and Acetate Anion in Aqueous Solution: A Molecular Dynamics Study. United States: N. p., 2012. Web. doi:10.1021/jp301859z.
Annapureddy, Harsha V., & Dang, Liem X. Molecular Mechanism of Specific Ion Interactions Between Alkali Cations and Acetate Anion in Aqueous Solution: A Molecular Dynamics Study. United States. doi:10.1021/jp301859z.
Annapureddy, Harsha V., and Dang, Liem X. Thu . "Molecular Mechanism of Specific Ion Interactions Between Alkali Cations and Acetate Anion in Aqueous Solution: A Molecular Dynamics Study". United States. doi:10.1021/jp301859z.
@article{osti_1047353,
title = {Molecular Mechanism of Specific Ion Interactions Between Alkali Cations and Acetate Anion in Aqueous Solution: A Molecular Dynamics Study},
author = {Annapureddy, Harsha V. and Dang, Liem X.},
abstractNote = {Specific ion interactions between the alkali cations (i.e., Li+, Na+ and K+) and an acetate anion in aqueous solution were studied using molecular dynamics simulation techniques and polarizable potential models. The ions-acetate systems were used as a model for understanding the interactions between ions and protein surfaces. We computed free energy profiles for different ion pairs using constrained mean force methods. Upon analyzing the computed free energy profiles for the Na+/K+-acetate ion-pairs, we observed a deeper contact ion minimum and also a larger association constant for the Na+-acetate pair compared to the corresponding K+-acetate pair. These observations help to demonstrate the preferential binding of Na+ over K+ to protein surfaces.},
doi = {10.1021/jp301859z},
journal = {Journal of Physical Chemistry B},
issn = {1520-6106},
number = 25,
volume = 116,
place = {United States},
year = {2012},
month = {6}
}