Fig. 7. Electrostatic effects on the free energy profiles of BBL folding. The free energy profiles are shown for the Fersht (Left), truncated-Fersht (Center), and Muñoz (Right) constructs. The simulations were performed at pH 7 with salt (a-c) and without (d-f) and at pH 5 with salt (g-i) and without (j-l). The free energy profile of the Fersht construct at pH 7 with shielding, which is the experimental conditions, is denoted with a solid red line. The free energy profile of the Muñoz construct with pH 5 without shielding, which is the experimental conditions, is denoted with a solid blue line.

Fig. 8. Effect of truncating N-terminal contacts from BBL. (a) Free energy profile from simulations of the basic Go model and one supplemented with electrostatics for the full-length Fersht construct. (b) Free energy profile from simulations of the basic Go model and one supplemented with electrostatics for the truncated Fersht construct in which the long-range interactions from the first three residues are deleted. (c) Free energy profile from simulations of the basic Go model and one supplemented with electrostatics for the Muñoz construct.