Monitoring transient events in infrared spectra using local mode analysis

URN to cite this document:: urn:nbn:de:bvb:355-epub-751428
DOI to cite this document:: 10.5283/epub.75142

Massarczyk, Matthias ; Schlitter, Jürgen ; Kötting, Carsten ; Rudack, Till ; Gerwert, Klaus

License: Creative Commons Attribution 4.0
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Date of publication of this fulltext: 20 Mar 2025 05:40

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Abstract

Time-resolved Fourier transformed infrared (FTIR) spectroscopy of chemical reactions is highly sensitive to minimal spatiotemporal changes. Structural features are decoded and represented in a comprehensible manner by combining FTIR spectroscopy with biomolecular simulations. Local mode analysis (LMA) is a tool to connect molecular motion based on a quantum mechanics simulation with infrared (IR) ...