Uncovering Sequence Effects in Titanium Binding Peptides Adsorption on TiO₂: A Molecular Dynamics Study

Uncovering Sequence Effects in Titanium Binding Peptides Adsorption on TiO₂: A Molecular Dynamics Study | 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 Research Article Uncovering Sequence Effects in Titanium Binding Peptides Adsorption on TiO₂: A Molecular Dynamics Study Roja Rahmani, Alexander Lyubartsev This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-6641433/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract Titanium binding peptides are useful tools for material functionalization in both biomedical and nanotechnology applications because of their ability to attach selectively to titanium surfaces. In this work, we investigate the adsorption behav- ior of a series of 360 six amino acids long peptides obtained by permutations of titanium binding peptide residues, RKLPDA, on hydroxylated anatase TiO2 (101) surfaces using extensive atomistic molecular dynamics (MD) simulations, with the purpose identifying sequences with stronger adsorption affinity to tita- nium. Our results show that small changes in amino acid order can significantly affect both binding strength and structural conformations. Peptides with argi- nine at the N-terminus and lysine or aspartic acid near the C-terminus tended to exhibit more stable adsorption. The clustering and radial distribution function (RDF) analyzes revealed different binding modes and key atomic interactions, with nitrogen-containing groups and, in some cases, Na+ ions playing a signif- icant role in the anchoring of peptides to the surface. These findings suggest a detailed sequence-level understanding of peptide-TiO2 interactions and can guide the design of improved peptides for titanium functionalization. Titanium dioxide peptides adsorption molecular dynamics Full Text Additional Declarations The authors declare no competing interests. Supplementary Table and Figure are not available with this version Cite Share Download PDF Status: Posted 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. 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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-6641433","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":454967248,"identity":"8618aa66-c572-4172-ae26-cbc7a81bfb7c","order_by":0,"name":"Roja Rahmani","email":"","orcid":"https://orcid.org/0009-0004-0000-3962","institution":"Stockholm University","correspondingAuthor":false,"prefix":"","firstName":"Roja","middleName":"","lastName":"Rahmani","suffix":""},{"id":454967249,"identity":"85232c34-619b-426b-904c-21a3aad34b54","order_by":1,"name":"Alexander Lyubartsev","email":"data:image/png;base64,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","orcid":"https://orcid.org/0000-0002-9390-5719","institution":"Stockholm University","correspondingAuthor":true,"prefix":"","firstName":"Alexander","middleName":"","lastName":"Lyubartsev","suffix":""}],"badges":[],"createdAt":"2025-05-11 20:26:50","currentVersionCode":1,"declarations":{"humanSubjects":false,"vertebrateSubjects":false,"conflictsOfInterestStatement":false,"humanSubjectEthicalGuidelines":false,"humanSubjectConsent":false,"humanSubjectClinicalTrial":false,"humanSubjectCaseReport":false,"vertebrateSubjectEthicalGuidelines":false},"doi":"10.21203/rs.3.rs-6641433/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-6641433/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":82682728,"identity":"54eb05c8-2d69-4c6c-a68e-298a1b669d5e","added_by":"auto","created_at":"2025-05-14 06:13:18","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":6726019,"visible":true,"origin":"","legend":"","description":"","filename":"titaniumbindingpeptides.pdf","url":"https://assets-eu.researchsquare.com/files/rs-6641433/v1_covered_47582bba-7148-4f00-b2d8-2bed48840adb.pdf"}],"financialInterests":"\u003cp\u003eThe authors declare no competing interests.\u003c/p\u003e\n\u003cp\u003eSupplementary Table and Figure are not available with this version\u003c/p\u003e","formattedTitle":"\u003cp\u003eUncovering Sequence Effects in Titanium Binding Peptides Adsorption on TiO₂: A Molecular Dynamics Study\u003c/p\u003e","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":true,"hideJournal":true,"highlight":"","institution":"Stockholm University","isAcceptedByJournal":false,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true},"keywords":"Titanium dioxide, peptides, adsorption, molecular dynamics","lastPublishedDoi":"10.21203/rs.3.rs-6641433/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-6641433/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eTitanium binding peptides are useful tools for material functionalization in both biomedical and nanotechnology applications because of their ability to attach selectively to titanium surfaces. 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