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Three‐layer ONIOM (B3LYP/6‐31G*:AM1:AMBER)‐optimized structures of the most stable complex obtained from the biomacromolecule‐rigid and ligand‐flexible docking simulations for the binding of the α, β, and γ subtypes of hRXR and hRAR LBDs with ATRA, 9cRA, Am80, and LGD1069. The structures of ATRA and 9cRA were modified (or further optimized) from the previous structures 2, although these docking poses were maintained.
