Data for: "Histone H3 cysteines as redox switches in the nucleosome: molecular modeling of S -sulfenylation and its structural consequences"

Supplementary data for the study "Histone H3 cysteines as redox switches in the nucleosome: molecular modeling of S -sulfenylation and its structuralconsequences". H2O2 access to the buried C96 and C110 cysteine sites 1kx5-H31_200-H2O2* : input files for simulations of 1kx5 NCP with the H3.1 variant and 200 H2O2 molecules in the bulk solvent. Structural effect of oxidative PTMs on the nucleosome 1kx5-H31* : simulation files for the 1kx5 NCP with the H3.1 variant .1kx5-H31soh* : simulation files for the 1kx5 NCP with the H3.1 variant and S-sulfenylated H3C96.1kx5* : simulation files for the 1kx5 NCP.1kx5soh* : simulation files for the 1kx5 NCP with S-sulfenylated H3C110.1kx5sno* : simulation files for the 1kx5 NCP with S-nitrosylated H3C110.1kx5ocs* : simulation files for the 1kx5 NCP with S-sulfonylated H3C110. "TT_*" files correspond to tailless data ("truncated tails"). Water and ions were stripped. Solvated input files and analysis scripts input.targz : Amber inputs for the nucleosome simulations (minimization, heating, equilibration and production .in files, with a Slurm script and a tleap script), the solvated topology and coordinates of the 12 nucleosome systems (6 full-length, 6 tailless) in unbiased_MD_nucleosomes, the solvated topology and coordinates of the free-H₂O₂ system with its tleap script in H2O2_access, and the analysis scripts (InterMap contact configs, DNA end-to-end distance, DNA PCA) in analysis-scripts.