Raman spectra DFT simulation of M.Tuberculosis cell wall components

Raman spectra DFT simulation of M.Tuberculosis cell wall components | 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 Raman spectra DFT simulation of M.Tuberculosis cell wall components Anna Kundalevich, Anastasia Kapitunova, Andrey Zyubin, Ilia Samusev This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4801874/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 The article reflects the results of theoretical simulation using the DFT method for the components of the cell wall of Mycobacterium tuberculosis. Theoretical Raman spectra of mycolic acids (alpha, keto, methoxy) and arabinogalactan were obtained. The theoretical data were compared with experimental SERS results. The characteristic bands corresponding to markers of antibiotic resistance have been refined. The promise of the DFT-based approach for analyzing the complex structure of the mycobacterial wall has been demonstrated. Biological sciences/Biophysics Physical sciences/Optics and photonics Mycobacterium tuberculosis cell wall components DFT simulation Raman spectroscopy markers of antibiotic resistance Full Text Additional Declarations No competing interests reported. Supplementary Files IndependentEthicsCommitteeExtract.pdf 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. 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