Computational Data and Code for Drug Repurposing Targeting Mpox Poxin

This dataset contains computational results supporting the study on drug repurposing targeting the Mpox Poxin protein. The repository includes molecular docking outputs, molecular dynamics (100 ns) simulation trajectories and processed analyses (RMSD, radius of gyration, hydrogen bond analysis), MM/PBSA binding free energy calculations, per-residue energy decomposition data, and supplementary structural interaction files. All files correspond to the complexes of Poxin with cGAMP, Simeprevir, Grazoprevir, Lenacapavir, Saquinavir, and Indinavir.