Molecular Dynamics Simulation Data for Drug–Target Complex (NRF1–DPN): Raw Trajectories, Topologies, and Initial/Final Structures

This dataset contains complete raw molecular dynamics (MD) simulation data. Simulation system: NRF1 in complex with dipropionitrile (DPN) — 1 replicate. Each 100 ns simulation was performed using GROMACS 2025, with the AMBER14SB force field for the protein and GAFF2 for the ligand, solvated with TIP3P water models under periodic boundary conditions. Na⁺ and Cl⁻ counterions were added to reach a final ionic concentration of 0.15 M.