Figure 8

ASA-based and volume-based solvation ΔG models compared. Calculations for ΔG of mutant complexes, using ΔG models fit to wild-type complex data, with ΔG_SC-ROT calculated for Locked interfacial sidechains, Minimal-HighSA repacking and ΔG_ROT-TRANS = 0. (a) ASA-based polar and non-polar solvation terms (R² = 0.66). (b) Volume-based solvation (R² = 0.68). Although there is little difference in R², the spread in ΔG_CALC within mutant systems (i.e. based on the same wild-type) is larger with volume calculations.