ArticleJournal of chemical theory and computation2026
Molecular Quantum Computations on a Protein.
Article in Journal of chemical theory and computation, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
1 citing paper in PubMed.
- Localized sample-based quantum diagonalization for strongly correlated chemistry.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
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Authors and funding
10 authors.
Funding
Abstract
We present the implementation of a fragment-based, quantum-centric supercomputing workflow for computing molecular electronic structure using quantum hardware. The workflow is applied to predict the relative energies of two conformers of the 303-atom Trp-cage miniprotein. The methodology employs wave function-based embedding (EWF) as the underlying fragmentation framework, in which all atoms in the system are explicitly included in the configuration interaction (CI) simulations. We employ sample-based quantum diagonalization (SQD) solver for challenging fragments and full configuration interaction (FCI) solver for trivial fragments. The EWF-(FCI,SQD) results are compared against EWF-MP2 and EWF-CCSD benchmarks. The impact of fragmentation on the predicted relative energies of the Trp-cage conformers is further evaluated by comparison with unfragmented RI-MP2 and DLPNO-CCSD calculations. The results demonstrate that large-scale electronic configuration interaction (CI) simulations of protein systems containing hundreds or even thousands of atoms can be realized through the combined use of quantum and classical computing resources.
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Registered trials
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