Specific ion binding to macromolecules : Effects of hydrophobicity and ion pairing
(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.
(Less)
- author
- Lund, Mikael LU ; Vácha, Robert and Jungwirth, Pavel
- publishing date
- 2008-04-01
- 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
-
- scopus:42249107172
- pmid:18294017
- 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}}, }