Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 116, Issue 25, Pages 7492-7498Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp301859z
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- U.S. Department of Energy (DOE), Office of Basic Energy Sciences (BES), Division of Chemical Sciences, Geosciences and Biosciences
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Specific ion interactions between 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 Ne+-acetate pair as compared to the corresponding K+-acetate pair. These observations help to demonstrate the preferential binding of Na+ over K+ to protein surfaces. We also applied various rate theories to study the kinetics of ion pair interconversion.
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