Related papers: Using Partial Structure R1 to Determine Small-Mole…
Traditional approaches to elucidation of protein structures by NMR spectroscopy rely on distance restraints also know as nuclear Overhauser effects (NOEs). The use of NOEs as the primary source of structure determination by NMR spectroscopy…
Measuring the structure factor, S(q), of a dispersion of particles by Small-Angle X-ray Scattering provides a unique method to investigate the spatial arrangement of colloidal particles. However, it is impossible to find the exact location…
X-ray crystallography is a powerful tool to determine the protein 3D structure. However, it is time-consuming and expensive, and not all proteins can be successfully crystallized, particularly for membrane proteins. Although nuclear…
A new search method for large polarization kernels is proposed. The algorithm produces a kernel with given partial distances by employing depth-first search combined with some methods which reduce the search space. Using the proposed…
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…
We introduce a scheme to design patchy particles so that a given target crystal is the global free-energy minimum at sufficiently low temperature. A key feature is a torsional component to the potential that only allows binding when…
A proof-of-concept framework for identifying molecules of unknown elemental composition and structure using experimental rotational data and probabilistic deep learning is presented. Using a minimal set of input data determined…
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…
We demonstrate that powder diffraction data can be collected from sub-micron crystals of a mbrane protein with nearly two orders of magnitude more atoms than the molecules commonly used for powder diffraction. The crystals of photosystem-1…
With the invention of scanning probe techniques, direct imaging of single atoms and molecules became possible. Today, scanning tunnelling microscopy (STM) routinely provides angstrom-scale image resolution. At the same time, however, STM…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
Results of a partial wave analysis of new high-statistics data on $\gamma p\to p\eta$ from MAMI are presented. A fit using known broad resonances and only standard background amplitudes can not describe the relatively narrow peaking…
This paper considers coding for so-called partially stuck (defect) memory cells. Such memory cells can only store partial information as some of their levels cannot be used fully due to, e.g., wearout. First, we present new constructions…
In this paper the systematic method of dealing with the arbitrary decorations of quasicrystals is presented. The method is founded on the average unit cell formalism and operates in the physical space only, where each decorating atom…
Crystal structure prediction has traditionally relied on prototype-based seeding, approaches that often bias sampling toward known low-energy basins and overlook metastable polymorphs with unconventional symmetries. Here, we introduce…
Atomic force microscopy (AFM) with molecule-functionalized tips has emerged as the primary experimental technique for probing the atomic structure of organic molecules on surfaces. Most experiments have been limited to nearly planar…
Stable or metastable crystal structures of assembled atoms can be predicted by finding the global or local minima of the energy surface within a broad space of atomic configurations. Generally, this requires repeated first-principles energy…
We investigate the multi-dimensional Super Resolution problem on closed semi-algebraic domains for various sampling schemes such as Fourier or moments. We present a new semidefinite programming (SDP) formulation of the 1 -minimization in…
Physicochemical characterization of materials is central to the field of science and engineering and is essential to design new/engineered materials with specific properties. Assays available for small-molecules, e.g., XRD, NMR, LC-MS,…
LaBr3:Ce crystals, with photomultiplier or single SiPM readout (up to 3x3 mm$^2$) have been introduced for radiation imaging in medical physics. An R&D was pursued with 1/2" and 1" LaBr3:Ce crystals, from different producers, to realize…