A Debye–Hückel theory for electrostatic interactions in proteins

• 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.

Ämnesord

NATURVETENSKAP  -- Kemi -- Fysikalisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Physical Chemistry (hsv//eng)

Publikations- och innehållstyp

art (ämneskategori)

ref (ämneskategori)