B. Svensson et Ce. Woodward, INTEGRAL-EQUATION THEORY FOR PROTEINS - APPLICATION TO CA2-9K( BINDING IN CALBINDIN D), Journal of physical chemistry, 99(5), 1995, pp. 1614-1618
The site-site Ornstein-Zernike equation with the RISM closure is used
to study the binding of calcium ions to the protein calbindin. A stati
c, charged hard-sphere model is used for the protein, and the primitiv
e model is used for the surrounding electrolyte solution. The free ene
rgy of calcium binding to the protein over a range of ambient electrol
yte concentrations and mutations was determined from the random phase
approximation. Theory is found to be in remarkably good agreement with
computer simulation predictions. Extensions of the theory to include
a molecular description of the solvent are discussed.