Figure 1.

Fragment of lysozyme structure 4LZT. (a) Single conformation dielectric boundary used to calculate the reaction field energy ΔΔG_rxn; and the reference pairwise interactions $\mathrm{\Delta }{G}_{{\text{A}}_{\text{i}},{\text{B}}_{\text{j}}}^{\text{ES}}$ (bold lines) between the only conformer with partial charges (a conformer of Arg128 here) and the native conformer of all other residues; (b) Multiconformer dielectric boundary has more low dielectric boundary material so all pairwise interactions, $\mathrm{\Delta }{G}_{A_i,B_j}^M$ have larger absolute values than $\mathrm{\Delta }{G}_{A_i,B_j}^{\text{ES}}$. The raw pairwise interaction to each non-native conformer is corrected with eq. (6) to give $\mathrm{\Delta }{G}_{A_i:B_j}^C$.