相关论文: A novel approach for structure analysis of two-dim…

Protein one-dimensional (1D) structures such as secondary structure and contact number provide intuitive pictures to understand how the native three-dimensional (3D) structure of a protein is encoded in the amino acid sequence. However, it…

Synchrotron X-ray diffraction measurements have been conducted on liquid phosphorus trichloride, tribromide and triiodide. Molecular Dynamics simulations for these molecular liquids were performed with a dual purpose: (1) to establish…

While electron microscopy offers crucial atomic-resolution insights into structure-property relationships, radiation damage severely limits its use on beam-sensitive materials like proteins and 2D materials. To overcome this challenge, we…

While the microscopic structure of defected solid crystalline materials has significant impact on their physical properties, efficient and accurate determination of a given polycrystalline microstructure remains a challenge. In this paper…

X-ray crystallography and nuclear magnetic resonance (NMR) spectroscopy are two powerful tools to determine the protein 3D structure. However, not all proteins can be successfully crystallized, particularly for membrane proteins. Although…

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…

Determining crystal symmetry from powder X-ray diffraction is a central problem in materials characterization, yet multiple space groups can produce indistinguishable patterns, making automated classification difficult. We show that…

Volumetric optical microscopy using non-diffracting beams enables rapid imaging of 3D volumes by projecting them axially to 2D images but lacks crucial depth information. Addressing this, we introduce MicroDiffusion, a pioneering tool…

We used a microfluidic platform to address the problems of obtaining diffraction quality crystals and crystal handling during transfer to the X-ray diffractometer. We optimize crystallization conditions of a pharmaceutical protein and…

Polycrystalline materials, such as metals, are comprised of heterogeneously oriented crystals. Observed crystal orientations are modelled as a sample from an orientation distribution function (ODF), which determines a variety of material…

Motivation: Thanks to the recent advances in structural biology, nowadays three-dimensional structures of various proteins are solved on a routine basis. A large portion of these contain structural repetitions or internal symmetries. To…

Machine learning is attracting surging interest across nearly all scientific areas by enabling the analysis of large datasets and the extraction of scientific information from incomplete data. Data-driven science is rapidly growing,…

Two-dimensional electrophoresis is still a very valuable tool in proteomics, due to its reproducibility and its ability to analyze complete proteins. However, due to its sensitivity to dynamic range issues, its most suitable use in the…

Speden is a computer program that reconstructs the electron density of single particles from their x-ray diffraction patterns, using a single-particle adaptation of the Holographic Method in crystallography. (Szoke, A., Szoke, H., and…

Detail features of magnetic resonance images play a cru-cial role in accurate medical diagnosis and treatment, as they capture subtle changes that pose challenges for doc-tors when performing precise judgments. However, the widely utilized…

In this study, we present a method for predicting the representativity of the phase fraction observed in a single image (2D or 3D) of a material. Traditional approaches often require large datasets and extensive statistical analysis to…

Big data often has emergent structure that exists at multiple levels of abstraction, which are useful for characterizing complex interactions and dynamics of the observations. Here, we consider multiple levels of abstraction via a…

The general and practical inversion of diffraction data-producing a computer model correctly representing the material explored - is an important unsolved problem for disordered materials. Such modeling should proceed by using our full…

The method of Probability Density Profile Analysis has been introduced previously as a tool to find the best match between a set of experimentally generated Residual Dipolar Couplings and a set of known protein structures. While it proved…

Van der Waals heterostructures have been lately intensively studied because they offer a large variety of properties that can be controlled by selecting 2D materials and their sequence in the stack. The exact arrangement of the layers as…