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QM/MM model. Panel (A): The full-size QM system (∼320 atoms) used in the QM/MM and subsequent QM single-point energy calculations is shown in stick representation with carbon atoms of HDAC6 and compound 8 colored green and cyan, respectively. Hydrogens were omitted for clarity in this panel. Panel (B): Details of the HDAC6/8 complex (Michaelis complex, denoted as MCS1) with hydrogen atoms displayed.
