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X-ray scattering experiments using Free Electron Lasers (XFELs) are a powerful tool to determine the molecular structure and function of unknown samples (such as COVID-19 viral proteins). XFEL experiments are a challenge to computing in two…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-03-21 Johannes P. Blaschke , Aaron S. Brewster , Daniel W. Paley , Derek Mendez , Asmit Bhowmick , Nicholas K. Sauter , Wilko Kröger , Murali Shankar , Bjoern Enders , Deborah Bard

The European X-ray Free Electron Laser (XFEL) will deliver 30,000 fully coherent, high brilliance X-ray pulses per second each with a duration below 100 fs. This will allow the recording of diffraction patterns of single complex molecules…

Instrumentation and Detectors · Physics 2015-06-03 Jiaguo Zhang , Eckhart Fretwurst , Robert Klanner , Hanno Perrey , Ioana Pintilie , Thomas Poehlsen , Joern Schwandt

The first experimental data from single-particle scattering experiments from free electron lasers (FELs) are now becoming available. The first such experiments are being performed on relatively large objects such as viruses, which produce…

Biomolecules · Quantitative Biology 2015-05-28 Dilano Saldin , Hin-Cheuck Poon , Peter Schwander , Miraj Uddin , Marius Schmidt

We show that structural information can be extracted from single molecule localization microscopy (SMLM) data. More precisely, we reinterpret SMLM data as the measures of a phaseless optical diffraction tomography system for which the…

Signal Processing · Electrical Eng. & Systems 2023-07-19 Thanh-An Pham , Emmanuel Soubies , Ferréol Soulez , Michael Unser

The requirements to achieve high detection efficiency (above 50\%) and gigahertz (GHz) frame rate for the proposed 42-keV X-ray free-electron laser (XFEL) at Los Alamos are summarized. Direct detection scenarios using C (diamond), Si, Ge…

Instrumentation and Detectors · Physics 2023-08-22 Zhehui Wang

Femtosecond transient soft X-ray Absorption Spectroscopy (XAS) is a very promising technique that can be employed at X-ray Free Electron Lasers (FELs) to investigate out-of-equilibrium dynamics for material and energy research. Here we…

Modern technology for producing extremely bright and coherent X-ray laser pulses provides the possibility to acquire a large number of diffraction patterns from individual biological nanoparticles, including proteins, viruses, and DNA.…

Methodology · Statistics 2018-07-11 Stefan Engblom , Carl Nettelblad , Jing Liu

X-ray absorption spectroscopy (XAS) is a powerful and well established technique with sensitivity to elemental and chemical composition. Despite these advantages, its implementation has not kept pace with the development of ultrafast pulsed…

Single-particle imaging (SPI) using X-ray free-electron Lasers (XFELs) offers the potential to determine protein structures at high spatial and temporal resolutions without the need for crystallization or vitrification. However, the…

Biomolecules · Quantitative Biology 2024-11-26 Tong You , Johan Bielecki , Filipe R. N. C. Maia

A variety of recent imaging techniques are able to beat the diffraction limit in fluorescence microcopy by activating and localizing subsets of the fluorescent molecules in the specimen, and repeating this process until all of the molecules…

Optics · Physics 2010-08-27 Alexander R. Small

X-ray Absorption Spectroscopy (XAS) is a widely used X-ray diagnostic method. While synchrotrons have large communities of XAS users, its use on X-Ray Free Electron Lasers (XFEL) facilities has been rather limited. At a first glance, the…

Instrumentation and Detectors · Physics 2020-05-05 M. Harmand , M. Cammarata , M. Chollet , A. G Krygier , H. T. Lemke , D. Zhu

Serial femtosecond X-ray crystallography (SFX) captures the structure and dynamics of biological macromolecules at high spatial and temporal resolutions. The ultrashort pulse produced by an X-ray free electron laser (XFEL) 'outruns' much of…

Plasma Physics · Physics 2025-06-03 Spencer K. Passmore , Alaric L. Sanders , Andrew V. Martin , Harry M. Quiney

Single molecule X-ray scattering experiments using free electron lasers hold the potential to resolve both single structures and structural ensembles of biomolecules. However, molecular electron density determination has so far not been…

Computational Physics · Physics 2026-04-17 Steffen Schultze , Helmut Grubmüller

The values of the signal-to-noise ratio are determined, at which the method of processing X-ray diffraction data reveals reflections with intensity less than the noise component of the background. The possibilities of the method are…

X-ray Free Electron Lasers (X\nobreakdash-FELs) operate in a wide range of lasing configurations for a broad variety of scientific applications at ultrafast time-scales such as structural biology, materials science, and atomic and molecular…

X-ray single particle imaging (SPI) has offered the potential to visualize structures of biomolecules at near-atomic resolution. However, state-of-the-art structures at X-ray free electron lasers (XFELs) are limited to moderate resolution,…

Optics · Physics 2025-08-12 Abhishek Mall , Zhou Shen , Kartik Ayyer

We study the local distortion of the atomic structure in small biological samples illuminated by x-ray free electron laser (XFEL) pulses. We concentrate on the effect of inhomogenities: heavy atoms in a light matrix and non-homogeneous…

Atomic and Molecular Clusters · Physics 2015-05-13 Zoltan Jurek , Gyula Faigel