Figure 1:

Illustration of the CC/SC regions and torsion angle of the phenyl ring of the 1h1r/1h1q ligands. Upper panel: Maximum Common Structure (MCS) atom-mapping approach⁹⁵ used to define the SC region (shown in red). Lower panel: Using ACES, with the χ angle is the enhanced sampling target and hence the entire phenyl ring is defined as the SC region. The rest of the ligand, i.e., the non-SC part, is defined as the CC region while the environment, solvent or protein, is defined as the immutable (I) region.