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<p>Single Particle Imaging techniques at X-ray lasers have made significant strides, yet the challenge of determining the orientation of freely rotating molecules during delivery remains. In this study, we propose a novel approach to partially retrieve the relative orientation of proteins exposed to ultrafast X-ray pulses by analyzing the fragmentation patterns resulting from Coulomb explosions. We simulate these explosions for 85 proteins in the size range 100 – 4000 atoms using a hybrid Monte Carlo/Molecular Dynamics approach and capture the resulting ion ejection patterns on two virtual detectors. We exploit information from the explosion to infer orientations of proteins at the time of X-ray exposure. Our results demonstrate that partial orientation information can be extracted, particularly for larger proteins. We conclude that knowledge on ion data from X-ray laser induced explosions can directly provide the sample’s relative orientation, complementary to traditional orientation-retrieval algorithms based on diffraction patterns.</p>

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Partial orientation retrieval of proteins from X-ray free-electron-laser induced explosions for single particle imaging

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年10月23日

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  • Tomas André,
  • Alfredo Bellisario,
  • Emilano De Santis,
  • Nicuşor Tîmneanu,
  • Carl Caleman

摘要

Single Particle Imaging techniques at X-ray lasers have made significant strides, yet the challenge of determining the orientation of freely rotating molecules during delivery remains. In this study, we propose a novel approach to partially retrieve the relative orientation of proteins exposed to ultrafast X-ray pulses by analyzing the fragmentation patterns resulting from Coulomb explosions. We simulate these explosions for 85 proteins in the size range 100 – 4000 atoms using a hybrid Monte Carlo/Molecular Dynamics approach and capture the resulting ion ejection patterns on two virtual detectors. We exploit information from the explosion to infer orientations of proteins at the time of X-ray exposure. Our results demonstrate that partial orientation information can be extracted, particularly for larger proteins. We conclude that knowledge on ion data from X-ray laser induced explosions can directly provide the sample’s relative orientation, complementary to traditional orientation-retrieval algorithms based on diffraction patterns.