Mapping Allosteric Communication in the Nucleosome with Conditional Activity

This upload contains four all-atom molecular dynamics trajectories along with their corresponding topology files, used in the study “Mapping Allosteric Communication in the Nucleosome with Conditional Activity.” The dataset includes four topology files and four trajectory files in total: two nucleosome core particle (NCP) systems and two enzyme systems. The NCP simulations correspond to the 1KX5 and 3LZ0 structures, each run for 6 µs with frames saved every 240 ps. The enzyme systems include Lysozyme (PDB ID: 1AKI) and the third PDZ domain of PSD-95 (PDZ3, PDB ID: 1BFE), each simulated for 3 µs with frames saved every 10 ps. All trajectories are provided in a solvent-free (dry) form to reduce data size.