Studies of a mispaired DNA recognized by a rhodium intercalator based on the ABEEMσπ/MM method

► We studied the recognition between Δ-[Rh(bpy)2chrysi]3+ and DNA with an AC mismatched pair. ► The Rhodium complex chooses major groove to recognize the A4C21/A5T20 site. ► The mismatched C21 is going to flip into the major groove. ► The mismatched A4 is keeping π-stacked with the chrysi ligand.