Unveiling the Conformational Dynamics of the Histone Tails Using Markov State Modeling

This upload contains two all-atom molecular dynamics trajectories along with their corresponding topology files, used in the study “Unveiling the Conformational Dynamics of the Histone Tails Using Markov State Modeling”. The NCP simulations correspond to the 1KX5 structures, each run for 6 µs with frames saved every 240 ps. There are two trjaectory and one of them is Wild Type (WT) and H2B acetylated (ALY). All trajectories are provided in a solvent-free (dry) form to reduce data size.