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We carried out quite a few unique HADDOCK docking experiments, where Zn1 was approached on the \(five'\) close of the Zn2-DNA intricate at diverse time frames of your MD simulation. In the subsequent, we display two consultant predicaments occasionally t = 2 ns (Fig.
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This, eventually contributes to the formation of molecular PARP-1-DNA buildings suitable with All those deduced from biochemical and biophysical procedures. on the other hand, simulations also propose that the in vivo recognition mechanisms could follow rather different kinetic paths, when compared to the extremely Distinctive hairpin construct.
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