A Debye–Hückel theory for electrostatic interactions in proteins
(1996) In Journal of Chemical Physics 105(5). p.2056-2065- Abstract
- The site–site Ornstein–Zernike equation with a simple mean spherical closure is used to study electrostatic interactions of proteins. Using a Debye–Hückel approximation for the correlation functions of the bulk electrolyte and a simple basis expansion for the protein–salt direct correlation functions, we obtain a very simple variational expression for the electrostatic component of the excess chemical potential of a protein in an electrolyte solution. The predictions of the theory are tested on a model of the protein calbindin D9k. Our calculations for calcium binding affinities and protein acidity constants are found to be in excellent agreement with the results of computer simulations.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/08a50316-567c-49e6-858e-9007b68c9b09
- author
- Ullner, Magnus LU ; Woodward, Cliff E. and Jönsson, Bo LU
- organization
- publishing date
- 1996
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Physics
- volume
- 105
- issue
- 5
- pages
- 10 pages
- publisher
- American Institute of Physics (AIP)
- external identifiers
-
- scopus:0001142117
- ISSN
- 0021-9606
- DOI
- 10.1063/1.472046
- language
- English
- LU publication?
- yes
- id
- 08a50316-567c-49e6-858e-9007b68c9b09
- date added to LUP
- 2018-03-01 22:32:55
- date last changed
- 2022-04-01 22:46:31
@article{08a50316-567c-49e6-858e-9007b68c9b09, abstract = {{The site–site Ornstein–Zernike equation with a simple mean spherical closure is used to study electrostatic interactions of proteins. Using a Debye–Hückel approximation for the correlation functions of the bulk electrolyte and a simple basis expansion for the protein–salt direct correlation functions, we obtain a very simple variational expression for the electrostatic component of the excess chemical potential of a protein in an electrolyte solution. The predictions of the theory are tested on a model of the protein calbindin D<sub>9k</sub>. Our calculations for calcium binding affinities and protein acidity constants are found to be in excellent agreement with the results of computer simulations.}}, author = {{Ullner, Magnus and Woodward, Cliff E. and Jönsson, Bo}}, issn = {{0021-9606}}, language = {{eng}}, number = {{5}}, pages = {{2056--2065}}, publisher = {{American Institute of Physics (AIP)}}, series = {{Journal of Chemical Physics}}, title = {{A Debye–Hückel theory for electrostatic interactions in proteins}}, url = {{http://dx.doi.org/10.1063/1.472046}}, doi = {{10.1063/1.472046}}, volume = {{105}}, year = {{1996}}, }