Fungal-selective HSP90 virtual screening: docking, hydration-site scoring, MD, and MM-GBSA artifacts

Reproducibility artifacts for a fungal-versus-human HSP90 selectivity workflow comparing Candida albicans HSP90 (PDB 6CJL) with human HSP90α (PDB 4EGK). The deposition contains docking-consensus and GIST hydration-site outputs; 60 OpenMM OBC2 complex simulations (30 compounds × 2 targets × 30 ns); trajectory QC and convergence metrics; and AmberTools MM-GBSA inputs, per-frame energies, uncertainties, and selectivity rankings calculated over 10–30 ns. DBFE was implemented and tested with publication-style receptor/ligand endpoint ensembles, but failed the required endpoint phase-space-overlap gate. The pilot artifacts are included for transparency; no DBFE estimate is used as a production result. The selectivity convention is ΔΔG = ΔGfungal − ΔGhuman, so negative values favor fungal binding.