Computational Data and Molecular Dynamics Simulation Files for Chrysosplenol D–Viral Protease Complexes

This dataset contains all computational artifacts supporting the study “MM/GBSA-Based Free Energy Profiling of Chrysosplenol D Binding to Viral Proteases.”The archive includes:– Docked ligand–protein complexes (PDB/MAE files)– Molecular dynamics (MD) input and configuration files (CMS, CFG, SH scripts)– Parameter and topology sets– Post-MD analysis output data (DAT files)– Frame lists used for MM/GBSA free-energy calculationsThese files ensure transparency and reproducibility of the computational workflow described in the manuscript