In the folded state, biomolecules exchange between multiple conformational states crucial for their function. However, most structural models derived from experiments and computational predictions only encode a single state. To represent biomolecules accurately, we must move towards modeling and predicting structural ensembles. Information about structural ensembles exists within experimental data from X-ray crystallography and cryo-electron microscopy. Although new tools are available to detect conformational and compositional heterogeneity within these ensembles, the legacy PDB data structure does not robustly encapsulate this complexity. We propose modifications to the macromolecular crystallographic information file (mmCIF) to improve the representation and interrelation of conformational and compositional heterogeneity. These modifications will enable the capture of macromolecular ensembles in a human and machine-interpretable way, potentially catalyzing breakthroughs for ensemble–function predictions, analogous to the achievements of AlphaFold with single-structure prediction.

The accuracy of the information in the Protein Data Bank (PDB) is of great importance for the myriad downstream applications that make use of protein structural information. Despite best efforts, the occasional introduction of errors is inevitable, especially where the experimental data are of limited resolution. A novel protein structure validation approach based on spotting inconsistencies between the residue contacts and distances observed in a structural model and those computationally predicted by methods such as AlphaFold2 has previously been established. It is particularly well suited to the detection of register errors. Importantly, this new approach is orthogonal to traditional methods based on stereochemistry or map–model agreement, and is resolution independent. Here, thousands of likely register errors are identified by scanning 3–5 Å resolution structures in the PDB. Unlike most methods, the application of this approach yields suggested corrections to the register of affected regions, which it is shown, even by limited implementation, lead to improved refinement statistics in the vast majority of cases. A few limitations and confounding factors such as fold-switching proteins are characterized, but this approach is expected to have broad application in spotting potential issues in current accessions and, through its implementation and distribution in CCP4, helping to ensure the accuracy of future depositions.

A significant part of the present and future of optoelectronic devices lies on thin multilayer heterostructures. Their optical properties depend strongly on strain, being essential to the knowledge of the stress level to optimize the growth process. Here the structural and microstructural characteristics of sub-micron a-ZnO epilayers (12 to 770 nm) grown on r-sapphire by metal–organic chemical vapour deposition are studied. Morphological and structural studies have been made using scanning electron microscopy and high-resolution X-ray diffraction. Plastic unit-cell distortion and corresponding strain have been determined as a function of film thickness. A critical thickness has been observed as separating the non-elastic/elastic states with an experimental value of 150–200 nm. This behaviour has been confirmed from ultraviolet photoelectron spectroscopy, X-ray photoelectron spectroscopy and high-resolution transmission electron microscopy measurements. An equation that gives the balance of strains is proposed as an interesting method to experimentally determine this critical thickness. It is concluded that in the thinnest films an elongation of the Zn—O bond takes place and that the plastic strained ZnO films relax through nucleation of misfit dislocations, which is a consequence of three-dimensional surface morphology.

SnGe4N4O4 was synthesized at high pressure (16 and 20 GPa) and high temperature (1200 and 1500°C) in a large-volume press. Powder X-ray diffraction experiments using synchrotron radiation indicate that the derived samples are mixtures of known and unknown phases. However, the powder X-ray diffraction patterns are not sufficient for structural characterization. Transmission electron microscopy studies reveal crystals of several hundreds of nanometres in size with different chemical composition. Among them, crystals of a previously unknown phase with stoichiometry SnGe4N4O4 were detected and investigated using automated diffraction tomography (ADT), a three-dimensional electron diffraction method. Via ADT, the crystal structure could be determined from single nanocrystals in space group P63mc, exhibiting a nolanite-type structure. This was confirmed by density functional theory calculations and atomic resolution scanning transmission electron microscopy images. In one of the syntheses runs a rhombohedral 6R polytype of SnGe4N4O4 could be found together with the nolanite-type SnGe4N4O4. The structure of this polymorph was solved as well using ADT.

The synthetic availability of mol­ecular water oxidation catalysts containing high-valent ions of 3d metals in the active site is a prerequisite to enabling photo- and electrochemical water splitting on a large scale. Herein, the synthesis and crystal structure of di­ammonium {μ-1,3,4,7,8,10,12,13,16,17,19,22-dodeca­aza­tetra­cyclo­[8.8.4.13,17.18,12]tetra­cosane-5,6,14,15,20,21-hexa­onato}ferrate(IV) acetic acid tris­olvate, (NH4)2[FeIV(C12H12N12O6)]·3CH3COOH or (NH4)2[FeIV(L–6H)]·3CH3COOH is reported. The FeIV ion is encapsulated by the macropolycyclic ligand, which can be described as a dodeca-aza-quadricyclic cage with two capping tri­aza­cyclo­hexane fragments making three five- and six six-membered alternating chelate rings with the central FeIV ion. The local coord­ination environment of FeIV is formed by six deprotonated hydrazide nitro­gen atoms, which stabilize the unusual oxidation state. The FeIV ion lies on a twofold rotation axis (multiplicity 4, Wyckoff letter e) of the space group C2/c. Its coordination geometry is inter­mediate between a trigonal prism (distortion angle φ = 0°) and an anti­prism (φ = 60°) with φ = 31.1°. The Fe—N bond lengths lie in the range 1.9376 (13)–1.9617 (13) Å, as expected for tetra­valent iron. Structure analysis revealed that three acetic acid mol­ecules additionally co-crystallize per one iron(IV) complex, and one of them is positionally disordered over four positions. In the crystal structure, the ammonium cations, complex dianions and acetic acid mol­ecules are inter­connected by an intricate system of hydrogen bonds, mainly via the oxamide oxygen atoms acting as acceptors.

In the structure of the title salt, {[Ba(μ3-C3H2N3O2)2(μ-H2O)(H2O)]·H2O}n, the barium ion and all three oxygen atoms of the water mol­ecules reside on a mirror plane. The hydrogen atoms of the bridging water and the solvate water mol­ecules are arranged across a mirror plane whereas all atoms of the monodentate aqua ligand are situated on this mirror plane. The distorted ninefold coord­ination of the Ba ions is completed with four nitroso-, two carbonyl- and three aqua-O atoms at the distances of 2.763 (3)–2.961 (4) Å and it is best described as tricapped trigonal prism. The three-dimensional framework structure is formed by face-sharing of the trigonal prisms, via μ-nitroso- and μ-aqua-O atoms, and also by the bridging coordination of the anions via carbonyl-O atoms occupying two out of the three cap positions. The solvate water mol­ecules populate the crystal channels and facilitate a set of four directional hydrogen bonds. The principal Ba–carbamoyl­cyano­nitro­somethanido linkage reveals a rare example of the inherently polar binodal six- and three-coordinated bipartite topology (three-letter notation sit). It suggests that small resonance-stabilized cyano­nitroso anions can be utilized as bridging ligands for the supra­molecular synthesis of MOF solids. Such an outcome may be anti­cipated for a broader range of hard Lewis acidic alkaline earth metal ions, which perfectly match the coordination preferences of highly nucleophilic nitroso-O atoms. Thermal analysis reveals two-stage dehydration of the title compound (383 and 473 K) followed by decomposition with release of CO2, HCN and H2O at 558 K.

Scintillator-based ZnS:Ag/6LiF neutron detectors have been under development at ISIS for more than three decades. Continuous research and development aim to improve detector capabilities, achieve better performance and meet the increasingly demanding requirements set by neutron instruments. As part of this program, a high-efficiency 2D position-sensitive scintillator detector with wavelength-shifting fibres has been developed for neutron-diffraction applications. The detector consists of a double scintillator-fibre layer to improve detection efficiency. Each layer is made up of two orthogonal fibre planes placed between two ZnS:Ag/6LiF scintillator screens. Thin reflective foils are attached to the front and back scintillators of each layer to minimize light cross-talk between layers. The detector has an active area of 192 × 192 mm with a square pixel size of 3 × 3 mm. As part of the development process of the double-layer detector, a single-layer detector was built, together with a prototype detector in which the two layers of the detector could be read out separately. Efficiency calculations and measurements of all three detectors are discussed. The novel double-layer detector has been installed and tested on the SXD diffractometer at ISIS. The detector performance is compared with the current scintillator detectors employed on SXD by studying reference crystal samples. More than a factor of 3 improvement in efficiency is achieved with the double-layer wavelength-shifting-fibre detector. Software routines for further optimizations in spatial resolution and uniformity of response have been implemented and tested for 2D detectors. The methods and results are discussed in this manuscript.

The influence of various combinations of residual stress, composition and grain interaction gradients in polycrystalline materials with cubic symmetry on energy-dispersive X-ray stress analysis is theoretically investigated. For the evaluation of the simulated sin2ψ distributions, two different strategies are compared with regard to their suitability for separating the individual gradients. It is shown that the separation of depth gradients of the strain-free lattice parameter a0(z) from residual stress gradients σ(z) is only possible if the data analysis is carried out in section planes parallel to the surface. The impact of a surface layer z* that is characterized by a direction-dependent grain interaction model in contrast to the volume of the material is quantified by comparing a ferritic and an austenitic steel, which feature different elastic anisotropy. It is shown to be of minor influence on the resulting residual stress depth profiles if the data evaluation is restricted to reflections hkl with orientation factors Γhkl close to the model-independent orientation Γ*. Finally, a method is proposed that allows the thickness of the anisotropic surface layer z* to be estimated on the basis of an optimization procedure.

Predicting crystal symmetry simply from chemical composition has remained challenging. Several machine-learning approaches can be employed, but the predictive value of popular crystallographic databases is relatively modest due to the paucity of data and uneven distribution across the 230 space groups. In this work, virtually all crystallographic information available to science has been compiled and used to train and test multiple machine-learning models. Composition-driven random-forest classification relying on a large set of descriptors showed the best performance. The predictive models for crystal system, Bravais lattice, point group and space group of inorganic compounds are made publicly available as easy-to-use software downloadable from https://gitlab.com/vishsoft/cosy.

Soft X-ray spectroscopy is an important technique for measuring the fundamental properties of materials. However, for measurements of samples in the sub-millimetre range, many experimental setups show limitations. Position drifts on the order of hundreds of micrometres during thermal stabilization of the system can last for hours of expensive beam time. To compensate for drifts, sample tracking and feedback systems must be used. However, in complex sample environments where sample access is very limited, many existing solutions cannot be applied. In this work, we apply a robust computer vision algorithm to automatically track and readjust the sample position in the dozens of micrometres range. Our approach is applied in a complex sample environment, where the sample is in an ultra-high vacuum chamber, surrounded by cooled thermal shields to reach sample temperatures down to 2.5 K and in the center of a superconducting split coil. Our implementation allows sample-position tracking and adjustment in the vertical direction since this is the dimension where drifts occur during sample temperature change in our setup. The approach can be easily extended to 2D. The algorithm enables a factor of ten improvement in the overlap of a series of X-ray absorption spectra in a sample with a vertical size down to 70 µm. This solution can be used in a variety of experimental stations, where optical access is available and sample access by other means is reduced.

Annual Financial Report for Fiscal Year 2012-2013 shows Catawba County improved its financial position with conservative approach.

A new report from the National Academies of Sciences, Engineering, and Medicine identifies global health priorities in light of current and emerging challenges and makes 14 recommendations for the U.S. government and other stakeholders to address these challenges, while maintaining U.S. status as a world leader in global health.

Higher education leaders, policymakers, and the private sector should take a range of actions to strengthen STEM programs and degree attainment in the nation’s Minority Serving Institutions (MSIs), says a new report from the National Academies of Sciences, Engineering, and Medicine.

Priyank Kharge in his keynote at ET GCC Annual Conclave 2024 reiterates the purpose to establish Karnataka as a knowledge and skill capital topped with innovation and GCC policy for investments to follow.

The ingredient reportedly delivers the a premium taste profile closest to sugar, even at high sugar replacement levels, while offering a more cost-effective solution than other premium sweeteners.

Idaho Milk Products recently promoted Pratishtha Verma to the position of research & development (R&D) scientist.

van Poppel will lead the food solutions firm in its efforts to improve its environmental impact.

Global technology and engineering company Emerson recently launched a compact valve position indicator.

Students representing New York Institute of Technology (NYIT) Programs came top in a billiard tournament organized recently by Yarmouk Universities, in cooperation with the Jordan Billiard Federation.

Through this acquisition B.I.G. strengthens its position in the global artificial grass market. Act Global has close to 300 certified fields installed, and holds soccer (FIFA), hockey (FIH) and rugby certifications. No financial details are disclosed

ANNOUNCES LEADERSHIP PROMOTIONS TO ACCELERATE EXPANSION

Papaya was established in 2013 by a group of key personnel who have been working in Korea's leading map service providers such as Naver, Kakao, and INAVI.

Sunil Jagani, a prominent figure in Philadelphia's technology landscape and founder of AllianceTek, is making waves in the AI industry with his pioneering work on Retrieval-Augmented Generation (RAG)

Furthermore, the selection of Busan as the venue holds significant implications for the government's endeavors in hosting the 2030 Busan World Expo.

Functional Beverage Market Growth Expected to Reach $225 Billion by 2027

Finally, A Marketing Agency that Speaks "Engineer"

Zentro's third consecutive appearance on the list underscores its rapid expansion and leadership in delivering top-tier internet services to the multifamily residential market.

Unveiling Literary Brilliance: "Disturbed Tombs" Secures Finalist Position in the Esteemed 2024 American Legacy Book Awards

MOWRATOR Works with You to Increase Productivity

This is Bob. We’re hiring It’s that time of year again and we’re hiring at all levels at the Center for Computational Mathematics (CCM) at Flatiron Institute (the in-house research arm of Simons Foundation). As they are listed, job ads … Continue reading →

What makes consumers choose one company over another? Identify your unique value proposition to make more sales at higher prices. Examples & tips.

Say hello to Composition, our new multipurpose WordPress theme that has all the right ingredients for building any kind of website. What is a Multipurpose WordPress Theme? Simply put, a multipurpose WordPress theme is designed with maximum flexibility in mind. This means that you can use Composition for a wide range of websites including ones for Businesses, Portfolios, […]

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TORONTO – Participating Canadian securities regulators today published the results of their 10th consecutive annual review of disclosures relating to women on boards and in executive officer positions, as well as the underlying data that was used to prepare the report.

Comprehensive Proteomics Analysis of the Hemolymph Composition of Sugar-Fed Aedes aegypti Female and Male Mosquitoes  ACS Publications

The report finds an arts teacher shortage, gaps in public involvement and capacity issues holding back the full potential of the arts education measure.

Compositions provide a soundtrack for the Cassini probe’s final plunge into planetToronto, ON –After centuries of looking with awe and wonder at the beauty of Saturn and its rings, we can now listen to them, thanks to the efforts of astrophysicists at the University of Toronto (U of T). “To celebrate the Grand Finale of […]

Toronto, ON – A new report from the Citizen Lab at the Munk School of Global Affairs at the University of Toronto reveals a new cyber-espionage operation targeting the Syrian opposition.  The operation used clever deceptions to trick targets into opening malicious files and links containing malware capable of monitoring computers and Android phones. The operation, […]

Toronto, ON –Seven of Canada’s most active and influential organizations dedicated to advancing good governance and gender equality in the workplace, including the Clarkson Centre for Board Effectiveness at the University of Toronto’s Rotman School of Management, have come together to form the Canadian Gender and Good Governance Alliance (CGGGA). The new group aims to […]

RSF Elektronik unveils the MSR 40 modular rotary position feedback system to machine designers who want a quick way to measure angle on larger rotary axes.

Designed for continuous use at operating pressures up to 350 bar, the Novotechnik TH1 touchless sensors are readily integrated into high-pressure hydraulic and pneumatic cylinders.

Harold G. Schaevitz Industries announced the release of the ILPS-13Z Series Miniature Linear Variable Inductive Transducer (LVIT) Position Sensor.

Nominations Opened October 1, 2024.

Evapco had an exciting fourth quarter of 2017, and they used the 2018 AHR Expo to build upon that success.

New Lesson Plans Entry: 'Is there/ Are there and prepositions dice game' has just been added to the Lesson Plans area of UsingEnglish.com.

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