Poisson-Boltzmann reaction-field interaction

Sections III. 1-III. 3 have described some basic discrete molecular and continuum treatments of solute-solvent interactions. There are many variants and refinements of these that have not been discussed, such as the use of effective dielectric constants66 or the implementation of dielectric screening.155 156 For ionic solutions, it is sometimes preferred to find the reaction field potential via the Poisson-Boltzmann rather than the Poisson equation,132 157 since the effects of the other ions can readily be incorporated into the former.158... 

The application of numerical methods to the solution of Poisson-Boltzmann problems with dielectric boundaries determined by the atomic coordinates and radii of a protein made it possible to carry out much more detailed and complete titration calculations using a MEAD-type model. The idealization used is illustrated in Figure 2. These calculations start from a model compound pK for each of the titrating sites and assume that the difference in titration behavior between the model compound and the analogous site in the protein can be accounted for by three kinds of electrostatic terms (i) AAGBom, the interaction of the site with the reaction field as a result of the polarization of the protein/solvent (versus model compound/solvent) system by the site s own charges ... 

---