PMID: 9141137Apr 1, 1997

Self-consistent field approach to protein structure and stability. I: pH dependence of electrostatic contribution

R A Dimitrov, R R Crichton


Starting from the simple case of an external field acting on noninteracting particles, a formulation of the self-consistent field theory for treating proteins and unfolded protein chains with multiple interacting titratable groups is given. Electrostatic interactions between the titratable groups are approximated by a Debye-Huckel expression. Amino acid residues are treated as polarizable bodies with a single dielectric constant. Dielectric properties of protein molecules are described in terms of local dielectric constants determined by the space distribution of residue volume density around each ionized residue. Calculations are based on average charges of titratable groups, distance of separation between them, on their pKa's, residue volumes and on the local dielectric constant. A set of different residue volumes is used to analyze the influence of the permanent dipole of polar parts of the residue on calculated titration curves, electrostatic contribution to the free energy of protein stability, and pK shifts. Calculations with zero volumes--which means that charged portions of protein molecules are viewed as part of the high dielectric medium--give good agreement with experimental data. The theory was tested against most a...Continue Reading


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