Specific Ion and Concentration Effects in Acetate Solutions with Na+ , K+ and Cs

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Ran Friedman

Abstract

How salt ions affect solutes and the water beyond the solvation shell is not well understood. Molecular dynamics simulations of alkali-acetate solutions were analysed here in order to examine if, and how, different cations and solute concentrations affect the water structure and the interactions between water and acetates. The results revealed that water structure is perturbed to more than 1 nm away from the acetates and that this effect is more pronounced in physiological than in molar electrolyte concentrations. Analysis of simulations of a soluble protein revealed that the water orientation is perturbed to at least 1.5 nm from the protein structure. Furthermore, modifications to the orientation of water around carboxylate side chains were shown to depend on the local environment on the protein surface, and could extend to well over 1 nm, which may have an effect on protein dynamics during MD simulations in small water boxes.

References

Jan 11, 2007·The Journal of Chemical Physics·Giovanni BussiMichele Parrinello
Nov 23, 2007·Annual Review of Physical Chemistry·Pavel Jungwirth, Bernd Winter
Feb 26, 2008·Langmuir : the ACS Journal of Surfaces and Colloids·Mikael LundPavel Jungwirth
Aug 12, 2009·Proceedings of the National Academy of Sciences of the United States of America·Berk Hess, Nico F A van der Vegt
Dec 3, 2009·Physical Chemistry Chemical Physics : PCCP·Jan HeydaJirí Vondrásek
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Nov 22, 2013·Langmuir : the ACS Journal of Surfaces and Colloids·Luca MeddaAndrea Salis
Sep 27, 2016·The Journal of Physical Chemistry. B·Luis Felipe Pineda De CastroRan Friedman
Dec 16, 2016·The Journal of Physical Chemistry. B·Mark J Stevens, Susan L B Rempe
Apr 22, 2017·The Journal of Physical Chemistry Letters·Eva PluhařováPavel Jungwirth
Nov 23, 2017·The Journal of Chemical Physics·Emma AhlstrandRan Friedman

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