QC Ware and IonQ Achieve Chemical Accuracy in Hybrid Quantum Chemistry Workflow for Drug Discovery

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.

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