QC Ware and IonQ Achieve 0.5 kcal/mol Chemical Accuracy

en.Wedoany.com Reported - Quantum software developer QC Ware and ion trap hardware provider IonQ (NYSE: IONQ) have jointly completed a hybrid quantum-classical chemistry workflow test, combining QC Ware's Promethium® platform with the IonQ Forte quantum computer. The joint test was executed via Amazon Braket with support from AWS cloud computing credits, and the computed electrostatic interaction energy deviated from classical benchmarks by less than 0.5 kcal/mol (approximately 4%), outperforming the 1 kcal/mol threshold required for chemical accuracy in enzyme active site modeling.

This demonstration simulated an iron-containing heme active site, namely cytochrome P450nor—a nitric oxide reductase belonging to the cytochrome P450 superfamily. This superfamily is the primary enzyme family responsible for human drug metabolism. Accurate modeling of electrostatic binding energies at transition metal active sites can help biopharmaceutical R&D teams more reliably rank candidate molecules and identify metabolic or toxicity risks at an early stage.

In the preprocessing phase, Promethium constructed and preprocessed a P450nor model containing 115 atoms (over 1,000 molecular orbitals) on classical GPU clusters, automatically isolating strongly correlated electron regions into a 4-orbital active space and mapping them to 8 qubits. In the quantum computing phase, IonQ Forte's all-to-all qubit connectivity enabled complex two-qubit entangling gates to be natively executed within a single basis set, without routing overhead and avoiding the swap gate fidelity penalties typical of constrained physical architectures.

The test was co-led by Dr. Kin-Joe Sham, Chief Operating Officer of QC Ware, and Scott Millard, Chief Commercial Officer of IonQ, validating Promethium's ability to interchangeably run hybrid quantum-classical chemistry workflows across ion trap and other QPU hardware backends.