A comprehensive DFT-based computational study on the detection of post-translational modifications using VCD spectroscopy in solvent phase

A comprehensive DFT-based computational study on the detection of post-translational modifications using VCD spectroscopy in solvent phase | 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 A comprehensive DFT-based computational study on the detection of post-translational modifications using VCD spectroscopy in solvent phase Md Abdul Kaium, Sayed Nesar Uddin This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7190628/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 Vibrational Circular Dichroism (VCD) is a relatively new spectroscopic technique which is capable of determining the absolute configuration alongside chiral molecules. In this paper, we provided a computational study of three amino acids (serine, threonine and tyrosine) alongside their phosphorylation produced VCD spectra employing IEF-PCM (hybrid model) using CAM-B3LYP/6-31++G(d,p). We also taken into consideration the solute-solvent interaction produced VCD spectra to see the alteration of VCD spectra applying same method. Our study reveals that, all amino acids (Ser, Thr and Tyr) and their phosphorylated amino acids are undoubtedly detectable in finger print region. In time sale simulation spectra, intense VCD peak were produced in high frequency region (2700-3600 cm-1) and peak corresponding vibrational modes and VCD rotational strength were different and not stable at all. Vibrational Circular Dichroism (VCD) Post-translational Modifications (PTM) Density Functional Theory (DFT) Solvation Model Full Text Additional Declarations No competing interests reported. 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. 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-7190628","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":504259508,"identity":"5bccce2b-6e19-45a0-ad18-f306c84c1996","order_by":0,"name":"Md Abdul Kaium","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA4UlEQVRIiWNgGAWjYDACCQYDhgcMDAaM8w8fAHFliNOSANTCPIMtAcTlIV4L+wweAxCfsBb+2c3bJBJz6ox5Z/d8fnWjxoKHgf3w0Q14LblzrEwicdthM8k5Z7dZ5xwDOownLe0GXmtu5JgBtRywMWzI3WacwwbUIsFjhleLPERLnY39gZxnxjn/iNBiANHCbMY4I4f5cW4bEVoM7xwrtgD6xZix55gZc26fBA8bIb/I3W7eeOPjtjrDxvbmx59zvtXJ8bMfPobf+0iATQJMEqscBJg/kKJ6FIyCUTAKRg4AAPakSlKVeMAUAAAAAElFTkSuQmCC","orcid":"","institution":"The Red-Green Research Centre","correspondingAuthor":true,"prefix":"","firstName":"Md","middleName":"Abdul","lastName":"Kaium","suffix":""},{"id":504259509,"identity":"41b28560-2eff-4e8f-a974-133332e886ae","order_by":1,"name":"Sayed Nesar Uddin","email":"","orcid":"","institution":"The Red-Green Research Centre","correspondingAuthor":false,"prefix":"","firstName":"Sayed","middleName":"Nesar","lastName":"Uddin","suffix":""}],"badges":[],"createdAt":"2025-07-22 22:38:15","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-7190628/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-7190628/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":92008601,"identity":"37a93ab5-ec5b-4774-9655-a6f11ec2b578","added_by":"auto","created_at":"2025-09-23 15:32:08","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1179084,"visible":true,"origin":"","legend":"","description":"","filename":"VCDmanuscriptUpdated.pdf","url":"https://assets-eu.researchsquare.com/files/rs-7190628/v1_covered_92be8fde-359e-4991-8756-f3c3941e516c.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"\u003cp\u003eA comprehensive DFT-based computational study on the detection of post-translational modifications using VCD spectroscopy in solvent phase\u003c/p\u003e","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":true,"highlight":"","institution":"","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":"Vibrational Circular Dichroism (VCD), Post-translational Modifications (PTM), Density Functional Theory (DFT), Solvation Model","lastPublishedDoi":"10.21203/rs.3.rs-7190628/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-7190628/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"Vibrational Circular Dichroism (VCD) is a relatively new spectroscopic technique which is capable of determining the absolute configuration alongside chiral molecules. 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