Extended Data Fig. 2: Implementation of Quantum Chemical Cluster Approach in OYE1 Protein.
From: Remote stereocontrol with azaarenes via enzymatic hydrogen atom transfer

The depicted model excludes the initial substrate. Calculations were executed employing the m062x-D3/def2tzvpp (SMD, ε = 4.0) // b3lyp-D3(BJ)/def2svp (gas) computational level. During the process of geometry optimization, fixed atoms are marked with an asterisk (‘*’). Visual representations were constructed with Pymol (Version 2.5.5) and CLYview 1.0b.