Quantum-classical hybrid computation of electron transfer in a cryptochrome protein via VQE-PDFT and multiscale modeling
Abstract
a noiseless quantum circuit simulator, on the charge-transfer dataset confirmed that VQE-PDFT achieved results comparable to conventional MC-PDFT. Building upon this, we developed shallow-depth hardware-efficient ansatz circuits and integrated them into a QM/MM multiscale architecture to enable applications in complex biological systems. This extended framework, when applied to electron transfer in the European robin cryptochrome protein ErCRY4 with noiseless simulations, yielded transfer rates that aligned well with experimental measurements. Finally, as a proof-of-concept hardware demonstration, we executed reduced-density-matrix measurements for a single protein conformation on a 13-qubit superconducting device and showed the impact of noise through a comprehensive error analysis.
Fields of Study & Subjects
Spectroscopy and Quantum Chemical Studies
Quantum Computing Algorithms and Architecture
Photoreceptor and optogenetics research
Publication details
- Journal / source
- Chemical Science
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 17
- Issue
- 7
- Pages
- 3492–3505
- Publication date
- 1 January 2026
- Language
- EN