Figure 2.

Comparison of pairwise interactions of 1200 conformers in Barnase (1A2P chain A) at ε_p of 4. ΔG^ES is calculated with only the interacting conformers present (Fig. 1a) whereas ΔG^M uses the standard multiconformation boundary conditions for calculating pairwise interactions (Fig. 1b, Table 1). $\mathrm{\Delta }{G}_{A_i,B_j}^M$ versus $\mathrm{\Delta }{G}_{A_i,B_j}^{\text{ES}}$ for (a) 1613 charge–charge and (c) 9679 charge–dipole interactions and (e) 16641 dipole–dipole interactions. Lines show slope 1 and best-fit lines through the points. $\mathrm{\Delta }{G}_{A_i:B_j}^C$ eq. (6) versus $\mathrm{\Delta }{G}_{A_i,B_j}^{\text{ES}}$ for (c) charge–charge and (c) charge–dipole interactions. Dipole–dipole interactions are generally small and no corrections are used. Line of slope 1 is shown.