A Debye–Hückel theory for electrostatic interactions in proteins

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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 electrolytesolution. 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.