Molecular Quantum Computations on a Protein

Quantum Physics arXiv:2512.17130 (quant-ph) [Submitted on 18 Dec 2025] Title:Molecular Quantum Computations on a Protein Authors:Akhil Shajan, Danil Kaliakin, Fangchun Liang, Thaddeus Pellegrini, Hakan Doga, Subhamoy Bhowmik, Susanta Das, Antonio Mezzacapo, Mario Motta, Kenneth M.

Merz Jr View a PDF of the paper titled Molecular Quantum Computations on a Protein, by Akhil Shajan and 9 other authors View PDF HTML (experimental) Abstract:This work presents 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 300-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 CI treatment. CI calculations for individual fragments are performed using either sample-based quantum diagonalization (SQD) for challenging fragments or full configuration interaction (FCI) for trivial fragments. To assess the accuracy of SQD for fragment CI calculations, EWF-(FCI,SQD) results are compared against EWF-MP2 and EWF-CCSD benchmarks. Overall, 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. Subjects: Quantum Physics (quant-ph) Cite as: arXiv:2512.17130 [quant-ph] (or arXiv:2512.17130v1 [quant-ph] for this version) https://doi.org/10.48550/arXiv.2512.17130 Focus to learn more arXiv-issued DOI via DataCite (pending registration) Submission history From: Akhil Shajan [view email] [v1] Thu, 18 Dec 2025 23:51:40 UTC (3,545 KB) Full-text links: Access Paper: View a PDF of the paper titled Molecular Quantum Computations on a Protein, by Akhil Shajan and 9 other authorsView PDFHTML (experimental)TeX Source view license Current browse context: quant-ph new | recent | 2025-12 References & Citations INSPIRE HEP NASA ADSGoogle Scholar Semantic Scholar export BibTeX citation Loading... BibTeX formatted citation × loading... Data provided by: Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer (What is the Explorer?) Connected Papers Toggle Connected Papers (What is Connected Papers?) Litmaps Toggle Litmaps (What is Litmaps?) scite.ai Toggle scite Smart Citations (What are Smart Citations?) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv (What is alphaXiv?) Links to Code Toggle CatalyzeX Code Finder for Papers (What is CatalyzeX?) DagsHub Toggle DagsHub (What is DagsHub?) GotitPub Toggle Gotit.pub (What is GotitPub?) Huggingface Toggle Hugging Face (What is Huggingface?) Links to Code Toggle Papers with Code (What is Papers with Code?) ScienceCast Toggle ScienceCast (What is ScienceCast?) Demos Demos Replicate Toggle Replicate (What is Replicate?) Spaces Toggle Hugging Face Spaces (What is Spaces?) Spaces Toggle TXYZ.AI (What is TXYZ.AI?) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower (What are Influence Flowers?) Core recommender toggle CORE Recommender (What is CORE?) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs. Which authors of this paper are endorsers? | Disable MathJax (What is MathJax?)