Journal Article

PUBDB-2025-04265

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Probing the Influence of Sulfur-Aromatic Interactions on the Electronic Structure of Gas-Phase Peptides

Pille, L.Extern*DESY* ; Ortiz Mahecha, C. A.Extern* ; Oostenrijk, B. H.Extern*DESY* ; Leroux, J.CFEL*Extern* ; Girod, M. ; Hirsch, K. ; MacAleese, L.Extern*XFEL.EU* ; Meissner, R.Extern* ; Scuderi, D. ; Unger, I.Extern*XFEL.EU* ; Zamudio-Bayer, V. ; Bari, S. (Corresponding author)DESY* ; Schwob, L. (Corresponding author)DESY*

2026
Wiley-VCH Weinheim

This record in other databases:  

Please use a persistent id in citations: doi:10.1002/chem.202503483  doi:10.3204/PUBDB-2025-04265

Abstract: Non-covalent sulfur–aromatic (mathematical equation) interactions play a crucial role in stabilizing the structure of proteins and have been associated with neurodegenerative diseases. We investigated the influence of the mathematical equation interaction on the electronic structure and fragmentation behavior of sequence-isomer model peptides by means of ultraviolet photodissociation (UVPD) and near-edge x-ray absorption mass spectrometry (NEXAMS). The studies revealed distinct fragmentation behavior for one of the model peptides under both valence and core–shell electronic excitation, with characteristic fragmentation channels that serve as potential fingerprints of sulfur–aromatic interactions. Moreover, core–shell excitations at the carbon K-edge revealed significant shifts between the mathematical equation peptide and the control peptides in the aromatic mathematical equation transitions, indicating changes in the electronic structure due to mathematical equation interactions. Enhanced sampling molecular dynamics and quantum mechanical calculations reveal the influence of the sulfur orientation, providing insights into the fundamental nature of mathematical equation interactions.Graphical AbstractJust as fingerprints reveal identity, spectroscopic fingerprints reveal molecular secrets. In this article, we show parts of the unique fingerprint of the sulfur–aromatic interaction. By measuring how this force alters the electronic structure of gas-phase peptides, we provide a fundamental understanding of interactions that give insights into the stability and properties of biomolecules.

---

Contributing Institute(s):

1. Biomoleküle in Gasphase (FS-BIG)

Research Program(s):

1. 633 - Life Sciences – Building Blocks of Life: Structure and Function (POF4-633) (POF4-633)
2. DFG project G:(GEPRIS)390715994 - EXC 2056: CUI: Tiefe Einblicke in Materie (390715994) (390715994)
3. DFG project G:(GEPRIS)529997859 - Schwefel-Aromaten Wechselwirkung in Biomolekülen: Strukturuntersuchungen und Spektroskopie (529997859) (529997859)

Experiment(s):

1. Measurement at external facility

Appears in the scientific report 2026

---

Database coverage:
; ; ; Chemical Reactions ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; DEAL Wiley ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; Index Chemicus ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

---