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Ion pairing as a possible clue for discriminating between sodium and potassium in biological and other complex environments

Jagoda-Cwiklik, Barbara ; Vácha, Robert ; Lund, Mikael LU orcid ; Srebro, Monika and Jungwirth, Pavel (2007) In Journal of Physical Chemistry B 111(51). p.14077-14079
Abstract

For a series of biologically relevant anions, we present free energy changes upon replacing potassium with sodium in a contact ion pair. Calculations performed using a combination of molecular dynamics simulations and ab initio methods demonstrate the ordering of anions in a Hofmeister series. Small anionic groups such as carboxylates preferentially pair with sodium, while intermediate cases such as chloride or monovalent phosphate exhibit almost no specificity, and large anions (e.g., methylsulfonate) prefer potassium over sodium. These results can rationalize different behavior of Na+ versus K - at the surface of hydrated proteins, DNA, and reversed micelles.

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author
; ; ; and
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Physical Chemistry B
volume
111
issue
51
pages
3 pages
publisher
The American Chemical Society (ACS)
external identifiers
  • scopus:38349105097
ISSN
1520-6106
DOI
10.1021/jp709634t
language
English
LU publication?
no
id
0913c945-8dfc-476b-b2f0-62570e28a719
date added to LUP
2021-11-12 13:08:34
date last changed
2022-10-10 02:59:56
@article{0913c945-8dfc-476b-b2f0-62570e28a719,
  abstract     = {{<p>For a series of biologically relevant anions, we present free energy changes upon replacing potassium with sodium in a contact ion pair. Calculations performed using a combination of molecular dynamics simulations and ab initio methods demonstrate the ordering of anions in a Hofmeister series. Small anionic groups such as carboxylates preferentially pair with sodium, while intermediate cases such as chloride or monovalent phosphate exhibit almost no specificity, and large anions (e.g., methylsulfonate) prefer potassium over sodium. These results can rationalize different behavior of Na<sup>+</sup> versus K <sup>-</sup> at the surface of hydrated proteins, DNA, and reversed micelles.</p>}},
  author       = {{Jagoda-Cwiklik, Barbara and Vácha, Robert and Lund, Mikael and Srebro, Monika and Jungwirth, Pavel}},
  issn         = {{1520-6106}},
  language     = {{eng}},
  month        = {{12}},
  number       = {{51}},
  pages        = {{14077--14079}},
  publisher    = {{The American Chemical Society (ACS)}},
  series       = {{Journal of Physical Chemistry B}},
  title        = {{Ion pairing as a possible clue for discriminating between sodium and potassium in biological and other complex environments}},
  url          = {{http://dx.doi.org/10.1021/jp709634t}},
  doi          = {{10.1021/jp709634t}},
  volume       = {{111}},
  year         = {{2007}},
}