Data for: "Histone H3 as a redox switch in the nucleosome core particle: insights from molecular modeling"

Supplementary data for the study "Histone H3 as a redox switch in the nucleosome core particle: insights from molecular modeling". 1kx5soh_dry.prmtop : Amber topology file for the NCP bearing a S-sulfenylated H3C110.1kx5sno_dry.prmtop : Amber topology file for the NCP bearing a S-nitrosylated H3C110.1kx5soh_MDX.dcd : Amber trajectory files (5 replicates) for the NCP bearing a S-sulfenylated H3C110.1kx5sno_MDX.dcd : Amber trajectory files (5 replicates) for the NCP bearing a S-nitrosylated H3C110. Water and ions were stripped. PREVALENCES_TABLE.txt : listing of histone - DNA interactions prevalence generated by ProLIF for the control (WT) ,S-sulfenylated (SOH) and S-nitrosylated (SNO) systems. The table contains the numbering of the interacting residues, the delta of prevalence for the modified systems with respect to the control (dSOH and dSNO), and the delta between the two modified systems (dSXX).