Dataset: combining molecular dynamics simulations and scoring method to computationally model ubiquitylated linker histones in chromatosomes

Abstract: The dataset comprises atomistic molecular dynamics simulations of ubiquitylated linker histone H1. The provided data has been stripped from solvent and subsampled with a 50 ps timestep. The six ubiquitylation sites K30, K41, K47, K51, K56, and K63 can be found in their respective folders. The starting structures were created by rotating the chi3 angle of the ubiquitylated lysine. The simulation data encompasses the simulations from these starting structures plus so-called expansion simulations started from these initial simulations. Find more info in the provided README.