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Illuminating Biomolecular Complexity: X-ray Free Electron Lasers and Vibrational Spectroscopies for Protein, Aggregates, and Cellular Architectures

Jun 29 – 30, 2025
Europe/Rome timezone

Session

Session 3

Jun 30, 2025, 9:30 AM

Presentation materials

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  1. 30. Time-resolved studies in structural biology at the European XFEL
    Richard Bean
    6/30/25, 9:30 AM
    Invited talk (35min)
  2. 25. Sample delivery for time-resolved studies at the European XFEL
    Katerina Dörner
    6/30/25, 10:05 AM
    Invited talk (35min)

    The European XFEL (EuXFEL) enables high resolution and time-resolved structural studies of biological systems. Diffraction, scattering and spectroscopy experiments with a MHz pulse repetition rate, in combination with optical pump-probe or mixing set-ups, give new insights into protein motion and dynamics. To accommodate the MHz repetition rate, sample delivery methods are in demand which...

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  3. 14. Molecular dynamics simulations of large gas-phase proteins with the fast multipole method
    Louise J. Persson (Uppsala University)
    6/30/25, 10:40 AM
    Contributed Talk (≈20 minutes)

    Classical all-atom molecular dynamics (MD) simulations are a powerful tool for investigating the structures and interactions of biomolecules in the gas phase. Until recently, these simulations were limited to systems containing only a few thousand atoms, due to the quadratic scaling of computational cost with system size. However, the recent integration of a linearly-scaling algorithm for...

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  4. 11. TRISS: A Versatile Tool for Unraveling Molecular Mechanisms
    Ouassim Hocine Hafiani (Uppsala University)
    6/30/25, 11:25 AM
    Flash talk (≈5 minutes)

    TRISS (TRapped Ion Spectrometer Setup) is a novel experimental station at the MAX IV synchrotron facility, designed to investigate fundamental molecular processes relevant to biomolecular and biochemical physics. TRISS uses an electrospray ionization (ESI) source to create ions, which are then fragmented using photons, electrons, or gas. The TRISS setup combines a segmented linear ion trap...

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  5. 16. Brute Force Orientation of Proteins
    Thomas Mandl (Uppsala universitet)
    6/30/25, 11:30 AM
    Flash talk (≈5 minutes)

    Diffractive single-particle imaging (SPI) using X-ray free-electron
    lasers (XFELs) offers a promising approach for determining protein
    structures without crystallization (Neutze2000) . For successful
    reconstruction thousands of diffraction images of individual proteins
    have to be assembled. It has been shown with molecular dynamics
    simulations that proteins carrying a dipole moment can be...

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  6. 31. Integrated structural dynamics of a B12dependent photoreceptor
    Dr Martin Weik (Institut de Biologie Structurale)
    6/30/25, 11:35 AM
    Invited talk (35min)
  7. 20. Serial macromolecular crystallography: developments for high throughput measurements over large parameter spaces
    Dr Dominik Oberthür (Center for Free-electron Laser Science)
    6/30/25, 12:10 PM
    Invited talk (35min)

    Serial macromolecular crystallography (SMX) has emerged as a transformative technique enabling measurements across expansive parameter spaces in structural biology. Here I will talk about the evolution of serial crystallography techniques, particularly focusing on developments for time-resolved, pH-responsive, and temperature-controlled experiments and their application in unraveling dynamic...

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