Accurate quantum-centric simulations of supramolecular interactions

Accurate quantum-centric simulations of supramolecular interactions | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Article Accurate quantum-centric simulations of supramolecular interactions Kenneth Merz, Danil Kaliakin, Akhil Shajan, Javier Robledo Moreno, and 8 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-5566874/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 08 Oct, 2025 Read the published version in Communications Physics → Version 1 posted You are reading this latest preprint version Abstract We present the first quantum-centric simulations of noncovalent interactions using a supramolecular approach. We simulate the potential energy surfaces (PES) of the water and methane dimers, featuring hydrophilic and hydrophobic interactions, respectively, with a sample-based quantum diagonalization (SQD) approach. Our simulations on quantum processors, using 27- and 36-qubit circuits, are in remarkable agreement with classical methods, deviating from complete active space configuration interaction (CASCI) and coupled-cluster singles, doubles, and perturbative triples (CCSD(T)) within 1 kcal/mol in the equilibrium regions of the PES. Finally, we test the capacity limits of the quantum methods for capturing hydrophobic interactions with an experiment on 54 qubits. These results mark significant progress in the application of quantum computing to chemical problems, paving the way for more accurate modeling of noncovalent interactions in complex systems critical to the biological, chemical and pharmaceutical sciences. Physical sciences/Chemistry/Theoretical chemistry/Quantum chemistry Physical sciences/Physics/Quantum physics/Quantum simulation Full Text Additional Declarations There is NO Competing Interest. Cite Share Download PDF Status: Published Journal Publication published 08 Oct, 2025 Read the published version in Communications Physics → Version 1 posted You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-5566874","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":389634718,"identity":"7ffa2391-cf47-49a8-8550-feb8ded2518a","order_by":0,"name":"Kenneth Merz","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAAqUlEQVRIiWNgGAWjYJACxoYKBgb2BtK0nGFg4DlAkpbGNlK06Lb3Pv44c56dPA8D87GPX4jRYnbmuIHhxm3Jhj0MbMmzZYjSciONIfHhtgMJ9gw8xswSRGm5/4zh4MM5BxJ4iNdyg42xcWMDRAvjB6K0nEljZpxxDOgXZrZkZmJ0MJgdP8b8sacGGGLszYcZfxClBw6AVjDzkKYFCEi1ZRSMglEwCkYIAAAWWC57oHTqzgAAAABJRU5ErkJggg==","orcid":"","institution":"Lerner Research Institute Cleveland Clinic","correspondingAuthor":true,"prefix":"","firstName":"Kenneth","middleName":"","lastName":"Merz","suffix":""},{"id":389634719,"identity":"4218544c-2ee5-43b3-921f-3f003ac4d3a6","order_by":1,"name":"Danil Kaliakin","email":"","orcid":"","institution":"Lerner Research Institute Cleveland Clinic","correspondingAuthor":false,"prefix":"","firstName":"Danil","middleName":"","lastName":"Kaliakin","suffix":""},{"id":389634720,"identity":"71f8ab2c-044d-44ad-8e6b-5b1b8fe8de31","order_by":2,"name":"Akhil Shajan","email":"","orcid":"","institution":"Lerner Research Institute Cleveland Clinic","correspondingAuthor":false,"prefix":"","firstName":"Akhil","middleName":"","lastName":"Shajan","suffix":""},{"id":389634721,"identity":"2601cc0c-7ce6-4190-9f04-b9080b93dca6","order_by":3,"name":"Javier Robledo Moreno","email":"","orcid":"https://orcid.org/0000-0001-6852-7296","institution":"IBM Quantum","correspondingAuthor":false,"prefix":"","firstName":"Javier","middleName":"Robledo","lastName":"Moreno","suffix":""},{"id":389634722,"identity":"7d8ad254-2ab5-4c8d-98bb-58226f6115ee","order_by":4,"name":"Zhen Li","email":"","orcid":"","institution":"Lerner Research Institute Cleveland Clinic","correspondingAuthor":false,"prefix":"","firstName":"Zhen","middleName":"","lastName":"Li","suffix":""},{"id":389634723,"identity":"a326f3af-6581-4be2-87d1-02310353c9dc","order_by":5,"name":"Abhishek Mitra","email":"","orcid":"","institution":"Lerner Research Institute Cleveland Clinic","correspondingAuthor":false,"prefix":"","firstName":"Abhishek","middleName":"","lastName":"Mitra","suffix":""},{"id":389634724,"identity":"a9ce3107-670f-4208-8db4-d2a5519f7bb7","order_by":6,"name":"Mario Motta","email":"","orcid":"","institution":"IBM Quantum","correspondingAuthor":false,"prefix":"","firstName":"Mario","middleName":"","lastName":"Motta","suffix":""},{"id":389634725,"identity":"f867cb5f-b347-47aa-a7d4-adec806ccbf4","order_by":7,"name":"Caleb Johnson","email":"","orcid":"https://orcid.org/0009-0009-8757-4739","institution":"IBM Thomas J. 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