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Biologically relevant interactions of piano‐stool ruthenium(II) complexes with ds‐DNA are studied in this article by hybrid quantum mechanics—molecular mechanics (QM/MM) computational technique. The whole reaction mechanism is divided into three phases: (i) hydration of the [RuII(η6‐benzene)(en)Cl]+ complex, (ii) monoadduct formation between the resulting aqua‐Ru(II) complex and N7 position of one...
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