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@ARTICLE{Leroux:623828,
      author       = {Leroux, Juliette and Ortiz Mahecha, Carlos Andres and
                      Schubert, Kaja and Trinter, Florian and Unger, Isaak and
                      Schwob, Lucas and Bari, Sadia},
      title        = {{T}automerism of a backbone protonated peptide revealed by
                      soft {X}-ray action spectroscopy},
      journal      = {Physical chemistry, chemical physics},
      volume       = {27},
      issn         = {1463-9076},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {PUBDB-2025-00794},
      pages        = {8320 - 8326},
      year         = {2025},
      abstract     = {The structure and reactivity of peptides can be influenced
                      by their protonation state. Notably, protonation of the
                      backbone can induce structural changes, such as tautomerism,
                      shifting from the stable keto form to the enol form. This
                      phenomenon, particularly in the backbone protonated peptide
                      acetyl-pentaglycine, was examined using a combination of
                      soft X-ray action spectroscopy at the nitrogen K-edge and
                      theoretical calculations based on density functional theory
                      (DFT). We identified a resonance at 400 eV that can be
                      clearly attributed to $π^*$(C[double bond, length as
                      m-dash]N) transitions, linked exclusively to the enol form,
                      as no keto form structures could replicate this resonance.
                      These findings enhanced our understanding of the effect of
                      protonation on the structure of peptides and could be
                      employed for future dynamic studies.},
      cin          = {FS-BIG / FS-PETRA-S / CFEL-XAC},
      ddc          = {540},
      cid          = {I:(DE-H253)FS-BIG-20220318 / I:(DE-H253)FS-PETRA-S-20210408
                      / I:(DE-H253)CFEL-XAC-20240710},
      pnm          = {633 - Life Sciences – Building Blocks of Life: Structure
                      and Function (POF4-633) / 6G3 - PETRA III (DESY) (POF4-6G3)
                      / AIM, DFG project G:(GEPRIS)390715994 - EXC 2056: CUI:
                      Advanced Imaging of Matter (390715994) / FS-Proposal:
                      I-20191057 (I-20191057) / DFG project G:(GEPRIS)509471550 -
                      Dynamik photoionisations-induzierter Prozesse in
                      laser-präparierten Molekülen in der Gasphase und der
                      wässrigen Phase (509471550) / HIDSS-0002 - DASHH: Data
                      Science in Hamburg - Helmholtz Graduate School for the
                      Structure of Matter $(2019_IVF-HIDSS-0002)$},
      pid          = {G:(DE-HGF)POF4-633 / G:(DE-HGF)POF4-6G3 /
                      G:(GEPRIS)390715994 / G:(DE-H253)I-20191057 /
                      G:(GEPRIS)509471550 / $G:(DE-HGF)2019_IVF-HIDSS-0002$},
      experiment   = {EXP:(DE-H253)P-P04-20150101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {40183417},
      UT           = {WOS:001459353700001},
      doi          = {10.1039/d5cp00506j},
      url          = {https://bib-pubdb1.desy.de/record/623828},
}