Towards the simulation of large scale protein–ligand interactions on NISQ-era quantum computers
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accuracy in the SAPT interaction energies. In SAPT(VQE), the quantum requirements, such as qubit count and circuit depth, are lowered by performing computations on the separate molecular systems. Furthermore, active spaces allow for large systems containing thousands of orbitals to be reduced to a small enough orbital set to perform the quantum portions of the computations. We benchmark SAPT(VQE) (with the VQE component simulated by ideal statevector simulators) against a handful of small multi-reference dimer systems and the iron center containing human cancer-relevant protein lysine-specific demethylase 5 (KDM5A).
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A VQE-based method has been proposed for the accurate calculation of ligand-protein interaction energies.
“a VQE-based method has been proposed for the accurate calculation of ligand–protein interaction energies [105]”
From Quantum computing algorithms: getting closer to critical problems in computational biology (2022) · cites this paper as [105]
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- Authors
- Malone, F. D., Parrish, R. M., Welden, A. R., Fox, T., Degroote, M., Kyoseva, E., Moll, N., Santagati, R., & Streif, M.
- Affiliations
- QC Ware Corporation, Palo Alto, CA, 94301, USA
- Boehringer Ingelheim (Germany) (DE)
- Corresponding author
- Parrish, Robert M.
- Moll, Nikolaj
- ORCID
- Venue
- Chemical Science
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2022
- Volume
- 13
- Issue
- 11
- Pages
- 3094-3108
- ISSN
- 2041-6520 (ISSN-L)
- 2041-6539
- PMC
- PMC8926290
- OpenAlex
- W3203001455
- Cited by
- 48
- References
- 50
- Citations by year
- 2026: 11 · 2025: 9 · 2024: 13 · 2023: 9 · 2022: 6
- FWCI
- 3.04
- Type
- journal article
- Language
- en
- Open access
- diamond
- doi.org
- Licence
- Locations
- Chemical Science (publishedVersion, cc-by)
- PubMed Central (publishedVersion, cc-by)
- PubMed (publishedVersion)
- arXiv (Cornell University) (submittedVersion)
- arXiv (Cornell University)
- Funders
- Boehringer Ingelheim
- Topics
- Physical Sciences › Computer Science › Artificial Intelligence › Quantum Computing Algorithms and Architecture
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
- Keywords
- quantum chemistry, protein-ligand interactions, variational quantum eigensolver, KDM5A, iron centers, quantum simulation
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
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