Journal Article

PUBDB-2025-04734

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Protein Structure Classification Based on X-Ray-Laser-Induced Coulomb Explosion

André, T.Extern* ; Dawod, I. (Corresponding author) ; Cardoch, S.CFEL*Extern* ; De Santis, E.CFEL*Extern*XFEL.EU* ; Tîmneanu, N.Extern* ; Caleman, C. (Corresponding author)CFEL*DESY*

2025
APS College Park, Md.

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Please use a persistent id in citations: doi:10.1103/PhysRevLett.134.128403  doi:10.3204/PUBDB-2025-04734

Abstract: We simulated Coulomb explosion dynamics due to fast ionization induced by high-intensity x-rays in six proteins that share similar atomic content and shape. We followed and projected the trajectory of the fragments onto a virtual detector, providing a unique explosion footprint. After collecting 500 explosion footprints for each protein, we utilized principal component analysis and 𝑡-distributed stochastic neighbor embedding to classify these. Results show that the classification algorithms were able to separate proteins on the basis of explosion footprints from structurally similar proteins into distinct groups. The explosion footprints, therefore, provide a unique identifier for each protein. We envision that method could be used concurrently with single-particle coherent imaging experiments to provide additional information on shape, mass, or conformation.

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Contributing Institute(s):

1. CFEL-Coherent X-Ray Imaging (FS-CFEL-1)

Research Program(s):

1. 633 - Life Sciences – Building Blocks of Life: Structure and Function (POF4-633) (POF4-633)

Experiment(s):

1. Experiments at CFEL

Appears in the scientific report 2025

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Electronics and Telecommunications Collection ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF >= 5 ; JCR ; Nationallizenz ; SCOAP3 sponsored Journal ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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