Abstract
DNA in nucleosomes is sterically occluded and nucleosomes must open to allow full DNA access. This process is significantly influenced by the histone tails. Thus, here we studied the effect of histone tail modifications by all-atom MD simulations with 100 ns trajectories of the full nucleosome. We find evidence for an internal allosteric transition at the H2A-H3 interface induced by the removal of either the H3 or the H2A N-terminal tail. DNA dynamics on the histone core are studied by a new coarse-grained model; these simulations show a strong influence of the presence of the histone tails on DNA unwrapping, and an open state that can be stabilized by the displacement of the H3 tail into the gap between the DNA and the histone core.
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