Fig. 2: QM/MM MD simulation of the reaction pathway catalyzed by SaSSy.
From: Rationally engineering santalene synthase to readjust the component ratio of sandalwood oil
a The reaction pathway from (6S)-bisabolyl cation (A state) to the multiple products. b A state in the active site of SaSSy model. c Relative energy profiles from A state to α-santalene. d Representative structures of QM/MM simulations for A, B, and C states are shown.
