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Free energy barriers (ΔG‡ given in kcal·mol−1) for reaction A and B (see Scheme 1) in water solvent and in active site of different variants of CALB obtained by 1D- and 2D-PMFs computed at AM1/MM level and corrected at M06-2X/6-31+G(d,p) level.
| Reaction: | Aqueous solution |
CALB mutations: | ||||
|---|---|---|---|---|---|---|
| Wild-type | Ser105Ala | Ser105Ala; Ile189Ala |
Ser105Ala; Ile189Ala: Ile285Ala |
|||
| A | 1D-PMF | 23.7 | 27.6 | 26.4 | - | - |
| 2D-PMF | 15.5 | 15.5 | 17.5 | - | - | |
| B | 1D-PMF | 15.7 | 15.5 | 11.5 | 12.9 | 13.0 |
| 2D-PMF | 15.5 | 11.5 | 6.5 | 9.5 | 9.5 | |
