Related papers: De novo structural ensemble determination from sin…
Characterization of proteins with intrinsic or unfolded state disorder comprises a new frontier in structural biology, requiring the characterization of diverse and dynamic structural ensembles. We introduce a comprehensive Bayesian…
X-ray free-electron lasers (FELs) are promising tools for structural determination of macromolecules via coherent x-ray scattering. During ultrashort and ultraintense x-ray pulses with an atomic scale wavelength, samples are subject to…
The current state of the art in structural biology is led by NMR, X-ray crystallography and TEM investigations. These powerful tools however all rely on averaging over a large ensemble of molecules. Here, we present an alternative concept…
An outstanding question in X-ray single particle imaging experiments has been the feasibility of imaging sub 10-nm-sized biomolecules under realistic experimental conditions where very few photons are expected to be measured in a single…
Neutron and X-ray reflectometry are powerful techniques facilitating the study of the structure of interfacial materials. The analysis of these techniques is ill-posed in nature requiring the application of a model-dependent methods. This…
Accurate classification of molecular chemical motifs from experimental measurement is an important problem in molecular physics, chemistry and biology. In this work, we present neural network ensemble classifiers for predicting the presence…
Single particle imaging (SPI) at X-ray free electron lasers (XFELs) is a technique to determine the 3D structure of nanoscale objects like biomolecules from a large number of diffraction patterns of copies of these objects in random…
X-ray single particle imaging involves the measurement of a large number of noisy diffraction patterns of isolated objects in random orientations. The missing information about these patterns is then computationally recovered in order to…
We have observed the signatures of valence electron rearrangement in photoexcited ammonia using ultrafast hard X-ray scattering. Time-resolved X-ray scattering is a powerful tool for imaging structural dynamics in molecules because of the…
The number of photons available by coherent X-ray scattering from a single biomolecule is considerably less because of the extremely small elastic-scattering cross-section and low damage threshold. Even with a high X-ray flux of 3 x 10to 12…
Crystalline phase structure is essential for understanding the performance and properties of a material. Therefore, this study identified and quantified the crystalline phase structure of a sample based on the diffraction pattern observed…
Using a quantum electrodynamic framework, we calculate the off-resonant scattering of a broad-band X-ray pulse from a sample initially prepared in an arbitrary superposition of electronic states. The signal consists of single-particle…
The inverse Compton scattering of laser light on high-energetic twisted electrons is investigated with the aim to construct spatially structured x-ray beams. In particular, we analyze how the properties of the twisted electrons, such as the…
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.…
Energy dispersive X-ray (EDX) spectrum imaging yields compositional information with a spatial resolution down to the atomic level. However, experimental limitations often produce extremely sparse and noisy EDX spectra. Under such…
Physically, disordered ensembles of non-homopolymeric polypeptides are expected to be heterogeneous; i.e., they should differ from those homogeneous ensembles of homopolymers that harbor an essentially unique relationship between average…
We examine x-ray scattering from an isolated organic molecule from the linear to nonlinear absorptiveregime. In the nonlinear regime, we explore the importance of both the elastic and inelastic channelsand observe the onset of nonlinear…
Single-shot X-ray imaging of short-lived nanostructures such as clusters and nanoparticles near a phase transition or non-crystalizing objects such as large proteins and viruses is currently the most elegant method for characterizing their…
The detection of inelastically scattered soft X-rays with high energy resolution usually requires large grating spectrometers. Recently, photoelectron spectrometry for analysis of X-rays (PAX) has been rediscovered for modern spectroscopy…
Emerging coherent X-ray scattering patterns of single-particles have shown dominant morphological signatures in agreement with predictions of the scattering model used for conventional protein crystallography. The key question is if and to…