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A Debye–Hückel theory for electrostatic interactions in proteins

Ullner, Magnus LU ; Woodward, Cliff E. and Jönsson, Bo LU (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.
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author
organization
publishing date
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
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
2018-10-03 09:28:24
@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},
  series       = {Journal of Chemical Physics},
  title        = {A Debye–Hückel theory for electrostatic interactions in proteins},
  url          = {http://dx.doi.org/10.1063/1.472046},
  volume       = {105},
  year         = {1996},
}