Supporting Data for "Repurposing Dihydroergotamine and Ubrogepant as Potential Inhibitors of the Andes Virus Gn/Gc Envelope Glycoprotein Complex: Insights from Molecular Docking and Molecular Dynamics Simulations"

This dataset accompanies the manuscript entitled "Repurposing Dihydroergotamine and Ubrogepant as Potential Inhibitors of the Andes Virus Gn/Gc Envelope Glycoprotein Complex: Insights from Molecular Docking and Molecular Dynamics Simulations". The repository contains all computational data generated during this study, including molecular docking output files, molecular dynamics simulation trajectories, topology files, input parameter files, MM/GBSA binding free energy calculations, per-residue energy decomposition analyses, and processed structural analysis files (RMSD, RMSF, radius of gyration, PCA, clustering, and minimum distance analyses). These files are provided to ensure transparency, reproducibility, and reuse of the computational workflow described in the manuscript.