Reproducibility archive for "Assessing Rank Stability and Protocol Sensitivity in Residue-Level MM/PBSA and MM/GBSA Decomposition"

Reproducibility archive accompanying the manuscript “Assessing Rank Stability and Protocol Sensitivity in Residue-Level MM/PBSA and MM/GBSA Decomposition”. This version corresponds to DecompStat v0.1.3 (software DOI: 10.5281/zenodo.21861189) and contains the canonical inputs, metadata sidecars, GB/PB mapping tables, manuscript and Supporting Information source tables, publication figures, analysis and verification scripts, structural-context files, checksums, and the final v0.1.3 identity-check log for the PC1/p17 and Diclofenac–COX2 case studies. The archive supports reproduction of the manuscript-level statistical summaries, figures, tables, and Supporting Information diagnostics. Large external raw molecular-dynamics datasets are not duplicated and remain available from the cited Figshare records.