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IR Spectroscopy: From Experimental Spectra to High-Resolution Structural Analysis by Integrating Simulations and Machine Learning.

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Title: IR Spectroscopy: From Experimental Spectra to High-Resolution Structural Analysis by Integrating Simulations and Machine Learning.
Authors: Scherlo M; Center for Protein Diagnostics (PRODI), Biospectroscopy, Ruhr University Bochum, Bochum 44801, Germany.; Biomolecular Simulations and Theoretical Biophysics Group, Faculty of Biology and Biotechnology, Ruhr University Bochum, Bochum 44801, Germany., Phillips D; School of Informatics and Maxwell Institute for the Mathematical Sciences, University of Edinburgh, Edinburgh EH8 9BT, U.K., Künne R; Center for Protein Diagnostics (PRODI), Biospectroscopy, Ruhr University Bochum, Bochum 44801, Germany.; Department of Biophysics, Ruhr University Bochum, Bochum 44801, Germany., Ippoliti E; Computational Biomedicine, Institute for Neuroscience and Medicine inm-9, Forschungszentrum Jülich GmbH, Jülich 52428, Germany., Gerwert K; Center for Protein Diagnostics (PRODI), Biospectroscopy, Ruhr University Bochum, Bochum 44801, Germany.; Department of Biophysics, Ruhr University Bochum, Bochum 44801, Germany., Kötting C; Center for Protein Diagnostics (PRODI), Biospectroscopy, Ruhr University Bochum, Bochum 44801, Germany.; Department of Biophysics, Ruhr University Bochum, Bochum 44801, Germany., Carloni P; Computational Biomedicine, Institute for Neuroscience and Medicine inm-9, Forschungszentrum Jülich GmbH, Jülich 52428, Germany., Mey ASJS; EaStCHEM School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, U.K., Rudack T; Biomolecular Simulations and Theoretical Biophysics Group, Faculty of Biology and Biotechnology, Ruhr University Bochum, Bochum 44801, Germany.; Structural Bioinformatics Group, Regensburg Center for Ultrafast Nanoscopy, University of Regensburg, Regensburg 93053, Germany.; Structural Bioinformatics Group, Regensburg Center for Biochemistry, University of Regensburg, Regensburg 93053, Germany.
Source: The journal of physical chemistry. B [J Phys Chem B] 2025 Nov 13; Vol. 129 (45), pp. 11652-11665. Date of Electronic Publication: 2025 Oct 29.
Publication Type: Journal Article; Research Support, Non-U.S. Gov't
Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101157530 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5207 (Electronic) Linking ISSN: 15205207 NLM ISO Abbreviation: J Phys Chem B Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: IR Spectroscopy: From Experimental Spectra to High-Resolution Structural Analysis by Integrating Simulations and Machine Learning.
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  Data: <searchLink fieldCode="AU" term="%22Scherlo+M%22">Scherlo M</searchLink>; Center for Protein Diagnostics (PRODI), Biospectroscopy, Ruhr University Bochum, Bochum 44801, Germany.; Biomolecular Simulations and Theoretical Biophysics Group, Faculty of Biology and Biotechnology, Ruhr University Bochum, Bochum 44801, Germany.<br /><searchLink fieldCode="AU" term="%22Phillips+D%22">Phillips D</searchLink>; School of Informatics and Maxwell Institute for the Mathematical Sciences, University of Edinburgh, Edinburgh EH8 9BT, U.K.<br /><searchLink fieldCode="AU" term="%22Künne+R%22">Künne R</searchLink>; Center for Protein Diagnostics (PRODI), Biospectroscopy, Ruhr University Bochum, Bochum 44801, Germany.; Department of Biophysics, Ruhr University Bochum, Bochum 44801, Germany.<br /><searchLink fieldCode="AU" term="%22Ippoliti+E%22">Ippoliti E</searchLink>; Computational Biomedicine, Institute for Neuroscience and Medicine inm-9, Forschungszentrum Jülich GmbH, Jülich 52428, Germany.<br /><searchLink fieldCode="AU" term="%22Gerwert+K%22">Gerwert K</searchLink>; Center for Protein Diagnostics (PRODI), Biospectroscopy, Ruhr University Bochum, Bochum 44801, Germany.; Department of Biophysics, Ruhr University Bochum, Bochum 44801, Germany.<br /><searchLink fieldCode="AU" term="%22Kötting+C%22">Kötting C</searchLink>; Center for Protein Diagnostics (PRODI), Biospectroscopy, Ruhr University Bochum, Bochum 44801, Germany.; Department of Biophysics, Ruhr University Bochum, Bochum 44801, Germany.<br /><searchLink fieldCode="AU" term="%22Carloni+P%22">Carloni P</searchLink>; Computational Biomedicine, Institute for Neuroscience and Medicine inm-9, Forschungszentrum Jülich GmbH, Jülich 52428, Germany.<br /><searchLink fieldCode="AU" term="%22Mey+ASJS%22">Mey ASJS</searchLink>; EaStCHEM School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, U.K.<br /><searchLink fieldCode="AU" term="%22Rudack+T%22">Rudack T</searchLink>; Biomolecular Simulations and Theoretical Biophysics Group, Faculty of Biology and Biotechnology, Ruhr University Bochum, Bochum 44801, Germany.; Structural Bioinformatics Group, Regensburg Center for Ultrafast Nanoscopy, University of Regensburg, Regensburg 93053, Germany.; Structural Bioinformatics Group, Regensburg Center for Biochemistry, University of Regensburg, Regensburg 93053, Germany.
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  Data: <searchLink fieldCode="JN" term="%22101157530%22">The journal of physical chemistry. B</searchLink> [J Phys Chem B] 2025 Nov 13; Vol. 129 (45), pp. 11652-11665. <i>Date of Electronic Publication: </i>2025 Oct 29.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22American+Chemical+Society%22">American Chemical Society </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>101157530 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1520-5207 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2215205207%22">15205207 </searchLink><i>NLM ISO Abbreviation: </i>J Phys Chem B <i>Subsets: </i>MEDLINE
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        Value: 10.1021/acs.jpcb.5c04866
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              Text: 2025 Nov 13
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