Abstract
Recognition of sheared and normal DNA sequence by metal complex [Rh(bpy) 2chrysi] 3+ (bpy=2,2′-bipyridine; chrysi=5,6-chrysenequinonediimine) is studied by molecular modeling. Due to the different width of normal duplex, sheared duplex and other sites, the energy change of the whole system between before and after intercalation into these sites are different. Energy calculating results indicate that, similar to the experimental results, the complex can specifically recognize the sheared base pairs by intercalating into the site between normal base pair and sheared one from major groove. Weak enantioselectivity is indicated. By analysis on the detailed energy items, it can be found that, the intercalation is effected mainly by steric interaction. At the end of the work, comparison between recognition of different DNA sequence by kinds of complex are made and based on that similar recognition are investigated in detail.
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