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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
; and
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 (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}},
}