FIGURE 4.

a, correlation between free energies from theory and experimental invasion activity. Abscissa, experimental invasion activities (% relative to WT) of the ten OmpA mutants. Ordinate, filled blue squares indicate relative Helmholtz free energies (kcal/mol). The lines are fitted to the 9 cases for which there are experimental data. The 1a and 1b mutants are predicted not to invade because the chitobiose in region L becomes unbound during dynamics. This is consistent with observation. We find excellent correlation of the binding free energy to the experimental invasion (90%). The uncertainties are shown by black error bars; theoretical error bars are smaller than the symbols unless otherwise indicated. b, comparison between experimentally (exp) observed invasions (red bars) and those predicted from Helmholtz free energy (calc) (blue) best-fit line. The error bars are shown in black.