N-terminal phosphorylation regulates the activity of Glycogen Synthase Kinase 3 from Plasmodium falciparum

As the decline of malaria cases stalled over the last five years, novel targets in Plasmodium falciparum are necessary for the development of new drugs. Glycogen Synthase Kinase (PfGSK3) has been identified as a potential target, since its selective inhibitors were shown to disrupt the parasite's life cycle. In the uncanonical N‑terminal region of the parasite enzyme, we identified several autophosphorylation sites and probed their role in activity regulation of PfGSK3. By combining molecular modeling with experimental small-angle X-ray scattering data, we show that increased PfGSK3 activity is promoted by conformational changes in the PfGSK3 N‑terminus, triggered by N‑terminal phosphorylation. Our work provides novel insights into the structure and regulation of the malarial PfGSK3.

A Regularised Total Least Squares Approach for 1D Inverse Scattering

We study the inverse scattering problem for a Schrödinger operator related to a static wave operator with variable velocity, using the GLM (Gelfand–Levitan–Marchenko) integral equation. We assume to have noisy scattering data, and we derive a stability estimate for the error of the solution of the GLM integral equation by showing the invertibility of the GLM operator between suitable function spaces. To regularise the problem, we formulate a variational total least squares problem, and we show that, under certain regularity assumptions, the optimisation problem admits minimisers. Finally, we compute numerically the regularised solution of the GLM equation using the total least squares method in a discrete sense.

NN interaction from chiral effective field theory and its application to neutron-antineutron oscillations

An N¯N potential is introduced which is derived within chiral effective field theory and fitted to up-to-date N¯N phase shifts and inelasticities, provided by a proper phase-shift analysis of available p¯p scattering data. As an application of this interaction neutron-antineutron oscillations in the deuteron are considered. In particular, results for the deuteron lifetime are presented, evaluated in terms of the free-space n−n¯ oscillation time, utilizing that N¯N potential together with an NN interaction likewise derived within chiral effective field theory.

Influence of Atmospheric Scattering on the Accuracy of Laser Altimetry of the GF-7 Satellite and Corrections

Satellite laser altimetry can obtain sub-meter or even centimeter-scale surface elevation data over large areas, but it is inevitably affected by scattering caused by clouds, aerosols, and other atmospheric particles. This laser ranging error caused by scattering cannot be ignored. In this study, we systematically combined existing atmospheric scattering identification technology used in satellite laser altimetry and observed that the traditional algorithm cannot effectively estimate the laser multiple scattering of the GaoFen-7 (GF-7) satellite. To solve this problem, we used data from the GF-7 satellite to analyze the importance of atmospheric scattering and propose an identification scheme for atmospheric scattering data over land and water areas. We also used a look-up table and a multi-layer perceptron (MLP) model to identify and correct atmospheric scattering, for which the availability of land and water data reached 16.67% and 26.09%, respectively. After correction using the MLP model, the availability of land and water data increased to 21% and 30%, respectively. These corrections mitigated the low identification accuracy due to atmospheric scattering, which is significant for facilitating satellite laser altimetry data processing.

Scattering characteristics of surface ships with complex shape

Based on the previously developed by the authors method for estimating the scattering characteristics of objects located near the interface between two half-spaces, the scattering data of a large Project 775 landing ship (NATO codification: Ropucha) are obtained. A surface model of the ship under study and the results of calculations of its scattering characteristics are given. Scattering characteristics were obtained for different probing conditions. The radar cross-section circular diagrams, mean and median radar cross-section values, averaged in different azimuth aspect ranges of probing for the object under study are presented.

The Structure and Function of Modular Escherichia coli O157:H7 Bacteriophage FTBEc1 endolysin, LysT84: Defining a New Endolysin Catalytic Subfamily

Bacteriophage endolysins degrade peptidoglycan and have been identified as antibacterial candidates to combat antimicrobial resistance. Considering the catalytic and structural diversity of endolysins, there is a paucity of structural data to inform how these enzymes work at the molecular level—key data that is needed to realize the potential of endolysin-based antibacterial agents. Here, we determine the atomic structure and define the enzymatic function of Escherichia coli O157:H7 phage FTEBc1 endolysin, LysT84. Bioinformatic analysis reveals that LysT84 is a modular endolysin, which is unusual for Gram-negative endolysins, comprising a peptidoglycan binding domain and an enzymatic domain. The crystal structure of LysT84 (2.99 Å) revealed a mostly α-helical protein with two domains connected by a linker region but packed together. LysT84 was determined to be a monomer in solution using analytical ultracentrifugation. Small-angle X-ray scattering data revealed that LysT84 is a flexible protein but does not have the expected bimodal P(r) function of a multidomain protein, suggesting that the domains of LysT84 pack closely creating a globular protein as seen in the crystal structure. Structural analysis reveals two key glutamate residues positioned on either side of the active site cavity; mutagenesis demonstrating these residues are critical for peptidoglycan degradation. Molecular dynamic simulations suggest that the enzymatically active domain is dynamic, allowing the appropriate positioning of these catalytic residues for hydrolysis of the β(1–4) bond. Overall, our study defines the structural basis for peptidoglycan degradation by LysT84 which supports rational engineering of related endolysins into effective antibacterial agents.

indexGIXS – software for visualizing and interactive indexing of grazing-incidence scattering data

Grazing incidence small- and wide-angle scattering (GISAXS, GIWAXS) are widely applied for the study of organic thin films, be it for the characterization of nanostructured morphologies in block copolymers, nanocomposites, or nanoparticle assemblies, or the packing and orientation of small aromatic molecules and conjugated polymers. Organic thin films typically are uniaxial powders, with specific crystallographic planes oriented parallel to the substrate surface. The associated fiber texture scattering patterns are complicated by refraction corrections and multiple scattering. We present an interactive graphics tool to index such patterns.

Modified transmission eigenvalues for inverse scattering in a fluid–solid interaction problem

Target signatures are discrete quantities computed from measured scattering data that could potentially be used to classify scatterers or give information about possible defects in the scatterer compared to an ideal object. Here, we study a class of modified interior transmission eigenvalues that are intended to provide target signatures for an inverse fluid–solid interaction problem. The modification is based on an auxiliary problem parametrized by an artificial diffusivity constant. This constant may be chosen strictly positive, or strictly negative. For both choices, we characterize the modified interior transmission eigenvalues by means of a suitable operator so that we can determine their location in the complex plane. Moreover, for the negative sign choice, we also show the existence and discreteness of these eigenvalues. Finally, no matter the choice of the sign, we analyze the approximation of the eigenvalues from far field measurements of the scattered fluid pressure and provide numerical results which show that, even with noisy data, some of the eigenvalues can be determined from far field data.

Treatments of Thermal Neutron Scattering Data and Their Effect on Neutronics Calculations

In the conventional method to generate thermal scattering cross section of moderator materials, only one of the coherent elastic scattering and incoherent elastic scattering is considered in neutronics calculations. For the inelastic scattering, fixed incident energy grid is used in the nuclear data processing codes. The multipoint linearization method is used to refine the incident energy grid for inelastic scattering. We select ZrHx (zirconium hydride) as an example to analyze the effects of the above described treatments on the reactivity of several critical benchmarks. The numerical results show that the incident energy grid has an obvious effect on the effective multiplication factor (keff) of the analyzed reactors; simultaneously considering the coherent and incoherent elastic scattering also affects keff by tens of pcm.