Ion pairing as a possible clue for discriminating between sodium and potassium in biological and other complex environments
(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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https://lup.lub.lu.se/record/0913c945-8dfc-476b-b2f0-62570e28a719
- author
- Jagoda-Cwiklik, Barbara
; Vácha, Robert
; Lund, Mikael
LU
; Srebro, Monika and Jungwirth, Pavel
- publishing date
- 2007-12-27
- 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}}, }