QTF Manuscript Results
Year: 2026
Type: dataset
Abstract: QTF Manuscript Results Overview This archive contains the curated simulation, quantum-hardware, structural, and analysis data associated with the QTF protein-folding manuscript. It includes selected structures and tabular data needed to inspect the reported results and reproduce the manuscript figures and tables without distributing the full multi-million-snapshot search output. The bundle contains data for two proteins (2JOF and 5AWL), three energy-function backends (custom, openmm, and rosetta), and hardware-forward results from IBM Cleveland and IBM Miami. All filesystem paths stored in the bundle are relative. URLs in GROMACS logs are documentation links rather than filesystem paths. Contents - quantum_simulations/ contains 60 selected final models and 60 retained snapshots: ten of each for every protein/backend combination. Each record includes a postprocessed_pdb/ directory; final-model records also retain raw models, circuit parameters, and ranked run summaries where available.- quantum_hardware/ contains the IBM Cleveland and IBM Miami hardware-forward datasets for 5AWL. Each backend has 30 selected starting models, ten repeated executions per model, and therefore 300 jobs (600 jobs total). Each repeat includes its JSON execution record, generated PDB, GROMACS-postprocessed PDB, and minimization log. Each backend directory also contains ranked summaries, selected structures, and analysis panels.- analysis/ contains compact CSV/JSON inputs, manuscript panels, and table data/renderings, including the Cleveland and Miami hardware panels and transpiled-circuit resource summaries. Interpretation Simulator and hardware workflows use distinct circuit-to-torsion decoders. Simulator runs derive torsions from gauge-fixed relative statevector phases. Hardware-forward runs derive torsions from the cumulative distribution of computational-basis measurement probabilities; these values are not measurements or reconstructions of statevector phases. The archive is curated rather than exhaustive and excludes full optimization trajectories and complete snapshot pools. Relative paths beginning with run_outputs/ preserve provenance within the QTF source repository and may refer to intermediates not included in this compact archive. Integrity and Software MANIFEST.json provides machine-readable counts. analysis/analysis_run_info.json and analysis/plot_regeneration_info.json inventory the deposited analysis files. The analysis code is distributed separately in the QTF source repository.
Institutions: Cleveland Clinic, Cleveland Clinic Research
Language: English
Subfield: Molecular Biology
Domain: Life Sciences
Open Access status: green
OpenAlex ID: W7206196103