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The structure of trans-[Cu(cip)2(OH)2] and DNA optimized considering charged embedding of MM part in QM part in the gas phase.
DNA- ligand binding pose in major groove of mixed sequence (PDB ID: 423D) (A), in minor groove of DNA crystal structures GC rich (PDB ID: 1QC1) (B), and AT rich (PDB ID: 226D) (C); The hydrogen bonding interaction between DNA and 4-OHPh-tpy, mixed sequenc