Molecular Dynamics Simulation and MM-GBSA Analysis of ABCG2 Inhibitor Complex

This dataset contains molecular dynamics (MD) simulation trajectories and MM-GBSA binding free energy analysis of an ABCG2 inhibitor complex. The data includes processed simulation outputs, trajectory files, and calculated binding energy components used to evaluate protein–ligand stability and interaction dynamics. The dataset supports reproducibility and transparency in computational drug discovery research, particularly in the study of ABC transporters and drug resistance mechanisms.