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Specific ion binding to macromolecules : Effects of hydrophobicity and ion pairing

Lund, Mikael LU orcid ; Vácha, Robert and Jungwirth, Pavel (2008) In Langmuir 24(7). p.3387-3391
Abstract

Using molecular dynamics simulations in an explicit aqueous solvent, we examine the binding of fluoride versus iodide to a spherical macromolecule with both hydrophobic and positively charged patches. Rationalizing our observations, we divide the ion association interaction into two mechanisms: (1) poorly solvated iodide ions are attracted to hydrophobic surface patches, while (2) the strongly solvated fluoride and to a minor extent also iodide bind via cation-anion interactions. Quantitatively, the binding affinities vary significantly with the accessibility of the charged groups as well as the surface potential; therefore, we expect the ion-macromolecule association to be modulated by the local surface characteristics of the... (More)

Using molecular dynamics simulations in an explicit aqueous solvent, we examine the binding of fluoride versus iodide to a spherical macromolecule with both hydrophobic and positively charged patches. Rationalizing our observations, we divide the ion association interaction into two mechanisms: (1) poorly solvated iodide ions are attracted to hydrophobic surface patches, while (2) the strongly solvated fluoride and to a minor extent also iodide bind via cation-anion interactions. Quantitatively, the binding affinities vary significantly with the accessibility of the charged groups as well as the surface potential; therefore, we expect the ion-macromolecule association to be modulated by the local surface characteristics of the (bio-)macromolecule. The observed cation-anion pairing preference is in excellent agreement with experimental data.

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Please use this url to cite or link to this publication:
author
; and
publishing date
type
Contribution to journal
publication status
published
subject
in
Langmuir
volume
24
issue
7
pages
5 pages
publisher
The American Chemical Society (ACS)
external identifiers
  • pmid:18294017
  • scopus:42249107172
ISSN
0743-7463
DOI
10.1021/la7034104
language
English
LU publication?
no
id
b170bd24-e87d-4f95-9dc6-091e92ff920a
date added to LUP
2021-11-12 13:08:08
date last changed
2024-06-17 00:08:00
@article{b170bd24-e87d-4f95-9dc6-091e92ff920a,
  abstract     = {{<p>Using molecular dynamics simulations in an explicit aqueous solvent, we examine the binding of fluoride versus iodide to a spherical macromolecule with both hydrophobic and positively charged patches. Rationalizing our observations, we divide the ion association interaction into two mechanisms: (1) poorly solvated iodide ions are attracted to hydrophobic surface patches, while (2) the strongly solvated fluoride and to a minor extent also iodide bind via cation-anion interactions. Quantitatively, the binding affinities vary significantly with the accessibility of the charged groups as well as the surface potential; therefore, we expect the ion-macromolecule association to be modulated by the local surface characteristics of the (bio-)macromolecule. The observed cation-anion pairing preference is in excellent agreement with experimental data.</p>}},
  author       = {{Lund, Mikael and Vácha, Robert and Jungwirth, Pavel}},
  issn         = {{0743-7463}},
  language     = {{eng}},
  month        = {{04}},
  number       = {{7}},
  pages        = {{3387--3391}},
  publisher    = {{The American Chemical Society (ACS)}},
  series       = {{Langmuir}},
  title        = {{Specific ion binding to macromolecules : Effects of hydrophobicity and ion pairing}},
  url          = {{http://dx.doi.org/10.1021/la7034104}},
  doi          = {{10.1021/la7034104}},
  volume       = {{24}},
  year         = {{2008}},
}