Molecular Dynamics Trajectory Files for the H2S-Keap1-Cul3 Mechanism Study

This dataset contains the all-atom, explicit-solvent molecular dynamics simulation output files (100 ns production runs, MOE molecular database format) for the Keap1 BTB homodimer–Cul3 complex in two states: wild-type ("non modified.mdb") and Cys151-persulfidated, H₂S-modified ("modified.mdb"). The archive "Rep2_3_0149" contains a supplementary/replicate simulation dataset from the same modeling workflow. These files support the manuscript "Integrative Modeling–Based Analysis of the H2S-Keap1-Cul3 Mechanism that Stabilizes Nrf2 and Controls Ferroptosis.The dataset is provided to support transparency and reproducibility. No human participant data, animal data, clinical data, or identifiable personal information are included.