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Determining the gas-phase structures of α-helical peptides from shape, microsolvation, and intramolecular distance data

Author

Listed:
  • Ri Wu

    (ETH Zürich)

  • Jonas B. Metternich

    (ETH Zürich)

  • Anna S. Kamenik

    (ETH Zürich)

  • Prince Tiwari

    (ETH Zürich
    Laboratory of Atmospheric Chemistry, Paul Scherrer Institute)

  • Julian A. Harrison

    (ETH Zürich)

  • Dennis Kessen

    (ETH Zürich
    MEET Battery Research Center)

  • Hasan Akay

    (ETH Zürich)

  • Lukas R. Benzenberg

    (ETH Zürich)

  • T.-W. Dominic Chan

    (The Chinese University of Hong Kong)

  • Sereina Riniker

    (ETH Zürich)

  • Renato Zenobi

    (ETH Zürich)

Abstract

Mass spectrometry is a powerful technique for the structural and functional characterization of biomolecules. However, it remains challenging to accurately gauge the gas-phase structure of biomolecular ions and assess to what extent native-like structures are maintained. Here we propose a synergistic approach which utilizes Förster resonance energy transfer and two types of ion mobility spectrometry (i.e., traveling wave and differential) to provide multiple constraints (i.e., shape and intramolecular distance) for structure-refinement of gas-phase ions. We add microsolvation calculations to assess the interaction sites and energies between the biomolecular ions and gaseous additives. This combined strategy is employed to distinguish conformers and understand the gas-phase structures of two isomeric α-helical peptides that might differ in helicity. Our work allows more stringent structural characterization of biologically relevant molecules (e.g., peptide drugs) and large biomolecular ions than using only a single structural methodology in the gas phase.

Suggested Citation

  • Ri Wu & Jonas B. Metternich & Anna S. Kamenik & Prince Tiwari & Julian A. Harrison & Dennis Kessen & Hasan Akay & Lukas R. Benzenberg & T.-W. Dominic Chan & Sereina Riniker & Renato Zenobi, 2023. "Determining the gas-phase structures of α-helical peptides from shape, microsolvation, and intramolecular distance data," Nature Communications, Nature, vol. 14(1), pages 1-11, December.
    • Handle: RePEc:nat:natcom:v:14:y:2023:i:1:d:10.1038_s41467-023-38463-z
    DOI: 10.1038/s41467-023-38463-z
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    References listed on IDEAS

    as
    1. Adrien Marchand & Martin F. Czar & Elija N. Eggel & Jérôme Kaeslin & Renato Zenobi, 2020. "Studying biomolecular folding and binding using temperature-jump mass spectrometry," Nature Communications, Nature, vol. 11(1), pages 1-12, December.
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