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We solve the orientation recovery of a tumbling protein in the gas phase from single-event measurements of the spatial positions of its ions after an X-ray laser induced explosion. We simulate diffracted X-ray signal and ion dynamics under…

Chemical Physics · Physics 2026-03-26 Tomas André , Alfredo Bellisario , Nicusor Timneanu , Carl Caleman

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 method to partially…

Chemical Physics · Physics 2025-10-27 Tomas André , Emiliano De Santis , Nicusor Timneanu , Carl Caleman

Under the most common experimental conditions, the adsorption of proteins to solid surfaces is an spontaneous process that leads to a rather compact layer of randomly oriented molecules. Due to the importance of this process for the…

Soft Condensed Matter · Physics 2022-06-29 Sergio A. Urzúa , Perla Y. Sauceda-Oloño , Carlos D. García , Christopher D. Cooper

Single particle diffraction imaging experiments at free-electron lasers (FEL) have a great potential for structure determination of reproducible biological specimens that can not be crystallized. One of the challenges in processing the data…

Biological Physics · Physics 2013-10-16 O. M. Yefanov , I. A. Vartanyants

The resolution of X-ray diffraction microscopy is limited by the maximum dose that can be delivered prior to sample damage. In the proposed Serial Crystallography method, the damage problem is addressed by distributing the total dose over…

The mode of action of proteins is to a large extent given by their ability to adopt different conformations. This is why imaging single biomolecules at atomic resolution is one of the ultimate goals of biophysics and structural biology. The…

Biological Physics · Physics 2012-09-27 Jean-Nicolas Longchamp , Tatiana Latychevskaia , Conrad Escher , Hans-Werner Fink

Single molecule imaging is one of the main target areas of X-ray free electron lasers. It relies on the possibility of orienting the large number of low counting statistics 2D diffraction patterns taken at random orientations of identical…

Atomic and Molecular Clusters · Physics 2012-11-30 Zoltan Jurek , Gyula Faigel

Understanding complex biological macromolecules, especially proteins, is vital for grasping their diverse chemical functions with direct impact in biology and pharmacology. While techniques like X-ray crystallography and cryo-electron…

Biomolecules · Quantitative Biology 2024-04-12 S. H. Mejias , A. L. Cortajarena , R. Mincigrucci , C. Svetina , C. Masciovecchio

Revealing the structure of complex biological macromolecules, such as proteins, is an essential step for understanding the chemical mechanisms that determine the diversity of their functions. Synchrotron based x-ray crystallography and…

The short and intense pulses of the new X-ray free electron lasers, now operational or under construction, may make possible diffraction experiments on single molecule-sized objects with high resolution, before radiation damage destroys the…

Data Analysis, Statistics and Probability · Physics 2012-04-11 Miklós Tegze , Gábor Bortel

Alignment and orientation of molecules by intense, ultrashort laser fields are crucial for a variety of applications in physics and chemistry. These include control of high harmonics generation, molecular orbitals tomography, control of…

Super-resolution imaging based on single molecule localization allows accessing nanometric-scale information in biological samples with high precision. However, complete measurements including molecule orientation are still challenging.…

The ability to directly follow and time resolve the rearrangement of the nuclei within molecules is a frontier of science that requires atomic spatial and few-femtosecond temporal resolutions. While laser induced electron diffraction can…

Because molecules can have their orientation locked when embedded into a solid rare-gas matrix, their hyperfine structure is strongly perturbed relative to the freely rotating molecule. The addition of an electric field further perturbs the…

Atomic Physics · Physics 2018-10-03 A. C. Vutha , M. Horbatsch , E. A. Hessels

The short pulses of X-ray free electron lasers can produce diffraction patterns with structural information before radiation damage destroys the particle. The particles are injected into the beam in random orientations and they should be…

Data Analysis, Statistics and Probability · Physics 2013-07-31 Miklós Tegze , Gábor Bortel

Oriented external electric fields are ubiquitous in chemistry; however, the effects of fields applied in different directions on molecular systems remain underexplored. A major challenge is that an applied field exerts a torque on a…

Chemical Physics · Physics 2026-05-12 Duc Anh Lai , Devin A. Matthews

Alignment of molecules through electric fields minimizes the averaging over orientations, e. g., in single particle imaging experiments. The response of molecules to external ac electric fields is governed by their polarizability tensor,…

Chemical Physics · Physics 2019-04-05 Muhamed Amin , Hebatallah Samy , Jochen Küpper

Diffraction imaging of non-equilibrium dynamics at atomic resolution is becoming possible with X-ray free-electron lasers. However, there are unresolved problems with applying this method to objects that are confined in only one dimension.…

Strongly Correlated Electrons · Physics 2018-02-19 Kenneth R. Beyerlein

The transition between two distinct mechanisms for the laser-induced field-free orientation of CO molecules is observed via measurements of orientation revival times and subsequent comparison to theoretical calculations. In the first…

The development of X-ray Free Electron Lasers (XFELs) has opened numerous opportunities to probe atomic structure and ultrafast dynamics of various materials. Single Particle Imaging (SPI) with XFELs enables the investigation of biological…

Computer Vision and Pattern Recognition · Computer Science 2023-11-29 Zhantao Chen , Cong Wang , Mingye Gao , Chun Hong Yoon , Jana B. Thayer , Joshua J. Turner
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