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• W2018986502 abstract "Abstract The mispaired DNA bound by a rhodium intercalator was simulated based on the newly constructed ABEEM σπ /MM fluctuating charge model. The RMSD of atomic coordinates between the simulated structure and crystal structure fell in a range of 0.07–0.14 A. It indicates that, the present ABEEM σπ /MM method is able to well simulate the system of mispaired DNA and metal complex. Then we studied the recognition of the Δ-[Rh(bpy) 2 chrysi] 3+ [chrysene-5,6-quinone diimine (chrysi)] to DNA double helix including an AC mismatched pair by molecular modeling. The results demonstrate that the present rhodium complex optimally chooses the major groove to recognize the A4C21/A5T20 site next to the AC mismatched pair. In that case, the mismatched C21 is going to flip into the major groove, while the A4 is keeping π -stacked with the chrysi ligand. The hydrogen bonds of A4⋯C21 are broken. The interaction energy between Rh complex and DNA is estimated −410.09 kcal/mol, which is lower than that for the metal complex inserting the DNA at the matched site and mismatched G3C22/A4C21 site of the DNA duplex from the major groove." @default.
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• W2018986502 date "2011-09-01" @default.
• W2018986502 modified "2023-09-25" @default.
• W2018986502 title "Studies of a mispaired DNA recognized by a rhodium intercalator based on the ABEEMσπ/MM method" @default.
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• W2018986502 doi "https://doi.org/10.1016/j.comptc.2011.05.022" @default.
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