Molecular Dynamics Dataset of Ecdysone Receptor Reveals Allosteric Modulation by Azadirachtin and Eugenol

This dataset contains molecular dynamics simulations and analysis of the Ecdysone Receptor (EcR) in four systems: APO, AZA-bound, EUG-bound, and dual-ligand (AZA+EUG). The dataset includes:- CHARMM-GUI generated simulation inputs- Curated MD trajectories (200 ns)- Structural and dynamical analyses (RMSD, RMSF, SASA, Rg, PCA, FEL, DCCM)- Cryptic pocket analysis- Reproducible analysis scripts The data supports mechanistic insights into ligand cooperativity and allosteric modulation in EcR. Folder structure:1_input_structures → initial PDB and docking files 2_simulation_parameters → simulation inputs and topology 3_trajectories → curated MD trajectories 4_analysis → all analysis outputs 5_scripts → reproducible scripts 6_figures_publication → final figures 7_supplementary → additional data All simulations were performed using GROMACS with CHARMM36 force field.