MD simulation trajectories, analysis code, and raw data for the paper "Selective binding of divalent cations reshapes nucleosome mechanics and unlocks histone tail dynamics"

The dataset includes all the MD simulation trajectories for the paper "Selective binding of divalent cations reshapes nucleosome mechanics and unlocks histone tail dynamics". NUC_with_tail.zip – Trajectories of nucleosomes with histone tails, generated from simulations using both the 12-6 and m12-6-4 force fields. NUC_wo_tail.zip – Trajectories of nucleosomes without histone tails, generated from simulations using the m12-6-4 force field. NUC_different_box.zip – Trajectories of nucleosomes with histone tails, generated from simulations using the m12-6-4 force field with two different water box sizes. Supplementary-data-for-Divalent-ion-MD-2025.zip – Analysis scripts and raw processed data used to generate main figures and quantitative results in the paper.