A Debye–Hückel theory for electrostatic interactions in proteins

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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.

Detaljer

Författare
Enheter & grupper
Externa organisationer
  • University of New South Wales
Forskningsområden

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Fysikalisk kemi
Originalspråkengelska
Sidor (från-till)2056-2065
Antal sidor10
TidskriftJournal of Chemical Physics
Volym105
Utgivningsnummer5
StatusPublished - 1996
PublikationskategoriForskning
Peer review utfördJa