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We carried out numerous distinct HADDOCK docking experiments, wherein Zn1 was approached towards the \(five'\) end of this Zn2-DNA complex at unique time frames from the MD simulation. In the next, we display two consultant circumstances occasionally t = two ns (Fig.
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considering that, the reported NMR experimental composition only provides a ultimate state having a strongly deformed hairpin, as a result of the conversation with the protein, we outlined also a straight DNA hairpin as An additional Preliminary ailment to the simulations, Using the very same nucleotide sequence and second contacts. by making use of this at the First configuration, we could also adhere to the whole process of SSB recognition with the earliest phase of your conversation.