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

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 () and Renato Zenobi ()
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Ri Wu: ETH Zürich
Jonas B. Metternich: ETH Zürich
Anna S. Kamenik: ETH Zürich
Prince Tiwari: ETH Zürich
Julian A. Harrison: ETH Zürich
Dennis Kessen: ETH Zürich
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

Nature Communications, 2023, vol. 14, issue 1, 1-11

Abstract: 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.

Date: 2023
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DOI: 10.1038/s41467-023-38463-z

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