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The mispaired DNA bound by a rhodium intercalator was simulated based on the newly constructed ABEEMσπ/MM fluctuating charge model. The RMSD of atomic coordinates between the simulated structure and crystal structure fell in a range of 0.07–0.14Å. It indicates that, the present ABEEMσπ/MM method is able to well simulate the system of mispaired DNA and metal complex. Then we studied the recognition...
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