Fig. 3: Correlation of computed and experimental free energies for nine selected cellulases.
From: Physical constraints and functional plasticity of cellulases
a Changes in computed free energies of binding (ΔΔGB,MD) and experimental changes in binding free energy (ΔΔGB,exp). b Correlation of ΔΔGB,MD and experimental changes in activiation free energy (ΔΔG‡exp). Experimental free energies were calculated using Eqs. 2 and 3. The kinetic parameters (KM and kcat) of the nine cellulases can be found in supplementary Table 4. The selected cellulases covered a wide range of kinetic parameters shown in Fig. 2 and encompassed all main structural and functional traits specified in Fig. 1. Standard deviations of the experimental free energies and computed free energies are shown as error bars.
