Entropy (−TΔS) and Gibbs free energy (ΔG) values were calculated using the following set of relationships:
Electrostatic potential surface
The electrostatic potential surface was evaluated using the adaptive Poisson-Boltzmann solver (APBS) software (Holst and Saied 1993, 1995; Baker et al. 2001).
This software calculates the potential surface by providing a numerical
solution to the Poisson-Boltzmann equation using a grid-based approach.
Electrostatic contributions to binding of individual charged residues on the interface
The electrostatic contribution of an individual residue r to binding, ΔGelec(r), is calculated as:
ΔGsolv(r) is the loss of favorable solvation interactions of a residue r on complex formation. Δ [Σq(j)![[var phi]](http://www.ncbi.nlm.nih.gov/corehtml/pmc/pmcents/x03C6.gif)
(r,j)] is the change, on complex formation, of pairwise electrostatic interactions of residue r with all atoms, j, that do not belong to residue r. q(j) is the charge on atom j, and (r,j) is the electrostatic potential generated by charges on a residue r at the position of a charge j.
(r,j)] is the change, on complex formation, of pairwise electrostatic interactions of residue r with all atoms, j, that do not belong to residue r. q(j) is the charge on atom j, and (r,j) is the electrostatic potential generated by charges on a residue r at the position of a charge j.
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