Molecular Dynamics Simulation Trajectory of the CTLA-4–Peptide Aptamer Complex

This dataset contains the 500 ns all-atom molecular dynamics (MD) simulation trajectory of a CTLA-4–peptide aptamer complex, along with the corresponding topology and representative simulation input files. Water molecules and ions have been removed from the deposited trajectory to reduce storage requirements. The dataset also includes the peptide aptamer structure and the initial docked CTLA-4–aptamer complex used for the simulation study. These data are provided to support reproducibility and further analysis of the structural stability and dynamics of the CTLA-4–aptamer interaction.