Fig. 5. Representative conformational states sampled along the MD simulations for the BmEH wild-type and variant together with the constructed free energy landscape. Representative conformational states key for the binding of the epoxide substrate are indicated in the free energy landscape in pink and blue (conformations 4 and 3 for wild-type and variant, respectively). Loop and α-helix are highlighted in orange and green, respectively, and active site volumes are shown in blue as surface mode.
