Quantum software developer QC Ware and trapped-ion hardware vendor IonQ (NYSE: IONQ) have demonstrated a hybrid quantum-classical chemistry workflow combining QC Ware’s Promethium® platform with the IonQ Forte quantum computer. Executed via Amazon Braket and supported by AWS cloud compute credits, the joint test calculated electrostatic interaction energy within 0.5 kcal/mol (~4%) of classical benchmarks—clearing the 1 kcal/mol threshold required for true chemical accuracy in enzyme active-site modeling.
| [ QC Ware Promethium & IonQ Forte Benchmark Overview ] | ||
|---|---|---|
| Biological Target & System Scale | Quantum Active Space & Hardware Mapping | Computational Performance & Accuracy |
| • Cytochrome P450nor Heme Active Site | • 4-Orbital Strongly Correlated Active Space | • Electrostatic Interaction Energy Within 0.5 kcal/mol (~4%) |
| • Complex 115-Atom Active Site Model | • Mapped onto 8 Qubits (IonQ Forte) | • Sub-1 kcal/mol Chemical Accuracy Threshold Cleared |
| • Over 1,000 Molecular Orbitals Preprocessed | • Single-Basis Measurement via All-to-All Connectivity | • Double the Accuracy of Standard Classical Mean-Field Methods |
Targeting Heme Active Sites in Drug Metabolism
The demonstration modeled the iron-containing heme active site of cytochrome P450nor, a nitric oxide reductase belonging to the cytochrome P450 superfamily—the primary enzyme family responsible for human drug metabolism. Accurately modeling electrostatic binding energies at transition-metal active sites allows biopharma discovery teams to rank candidate molecules more reliably and flag metabolic or toxicity risks earlier in R&D pipelines:
- GPU-Accelerated Classical Preprocessing: Promethium built and preprocessed the 115-atom P450nor model (1,000+ molecular orbitals) on classical GPU clusters, automatically isolating the strongly correlated electronic region down to a 4-orbital active space mapped onto 8 qubits.
- Trapped-Ion Execution via Amazon Braket: IonQ Forte’s all-to-all qubit connectivity enabled complex two-qubit entangling gates to execute natively in a single basis without routing overhead or swap-gate fidelity penalties typical of constrained physical architectures.
- Hardware-Agnostic Workflow: Led by QC Ware COO Dr. Kin-Joe Sham and IonQ CBO Scott Millard, the test validates Promethium’s ability to run hybrid quantum-classical chemistry pipelines interchangeably across trapped-ion and other QPU hardware backends.
Review the full press release on PR Newswire here.
September 1, 2026
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