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This put together Zn1-Zn2-DNA configuration is thus our best candidate for even more equilibration at finite temperature and tension. After one μs of MD simulation, the trajectory is clustered and consultant configurations were extracted.
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due to the fact, the described NMR experimental framework only provides a final condition by using a strongly deformed hairpin, as a result of the interaction While using the protein, we described also a straight DNA hairpin as An additional initial issue for that simulations, Along with the exact same nucleotide sequence and 2nd contacts. By using this in the initial configuration, we could also observe the whole process of SSB recognition in the earliest stage of your interaction.