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Free energy changes for perturbing the potential in each of the four reference states
| Free energy differences for perturbations (kcal/mol) |
||||
|---|---|---|---|---|
| sheet | helixL | helixU | helixV | |
| A → B | 28.79 ± 0.84 | 24.58 ± 1.70 | 27.23 ± 1.86 | 29.01 ± 1.51 |
| A → C | −716.49 ± 0.48 | −716.37 ± 0.51 | −717.04 ± 0.63 | −716.43 ± 0.82 |
Endpoints are shown in Fig. S13; A, B, and C refer to states with the original simulation parameters, no CMAP correction, and 12 Å cutoffs, respectively.
