Structural Studies Research Articles

Charge Transfer Induced Phase Transition in Li2MnO3at High Pressure.

Efficient and better energy storage materials are of utmost technological importance to reduce energy dependence on the fossil fuels. Li2MnO3is one such material having potential to meet most of the requirements for energy storage. This material has been synthesized using solid state synthesis route. High pressure structural and vibrational studies on this material have been carried out upto~ 22 and 26 GPa respectively. These investigations show occurrence of a hitherto unknown second order phase transition to a new low symmetry phase whose symmetry is constrained to be monoclinic with space group P21/n at pressure of ~ 2.3 GPa in Li2MnO3. The bulk modulus and its derivative determined by fitting the P-V data with third order Birch-Murnaghan (B-M) equation of state (EOS) are 113.3 ± 13.1 GPa and 4.1 ± 1.2 respectively. Mode Grüneisen parameter calculated for all the Raman modes show positive values which indicates the absence of any soft mode in this material. A microscopic mechanism based on bond-charge transfer is invoked and applied to understand the spectroscopic changes occurring in this material which also manifests second order structural phase transition. Enhancement in covalent character of Li-O bonds in the Li-O polyhedra is inferred based on the spectroscopic observation and above mechanism.&#xD.

Anchoring of boron halides BX (X: F, Cl, and Br) on transition metal (M: Cr, Mo, W) carbonyl complexes M(CO)5 (M: Cr, Mo, W): structure, bonding, and energy decomposition studies based on theoretical calculations

Anchoring of boron halides BX (X: F, Cl, and Br) on transition metal (M: Cr, Mo, W) carbonyl complexes M(CO)5 (M: Cr, Mo, W): structure, bonding, and energy decomposition studies based on theoretical calculations

Stand Dynamics of Non-Wood Forest Product Species in the Kuinima Classified Forest (KCF) in the Houet Province (Burkina Faso)

The vegetation cover of forest ecosystems in sub-Saharan Africa is currently deteriorating. Species that provide non-wood forest products such as Vitellaria paradoxa, Parkia biglobosa and Adansonia digitata are not spared. The aim of this study is to contribute to the valorization and conservation of these species. To achieve this, a forest inventory of the main species was conducted in the Kuinima classified forest. A systematic inventory was carried out using circular plots with a radius of 20 cm. The data obtained was complemented by a structural study of these formations, based on the circumference measured at 1m 30 from the ground. ANOVA analysis of variance revealed a significant difference between densities. The results show that Vitellaria paradoxa has the highest average density (47.714±65.165 individuals/ha), followed by Parkia biglobosa (5.626±2.29 individuals/ha). In terms of health condition, Vitellaria paradoxa is the most attacked by Loranthaceae (41.93%). Regarding the stand structure, all three species show an abundance of juvenile trees (c ≤20 cm). Moreover, with the low mortality rates observed, the dynamics is evolutionary for all three species. In order to preserve the wood potential of this forest, capacity building, technical and awareness-raising actions could be undertaken. These results constitute data that should be taken into account in programs for the conservation of NWFP species in general, and for the control of Loranthaceae that parasitize Vitellaria paradoxa in particular.

POSITRON SOURCES OF THE MULTIFUNCTIONAL ACCELERATOR COMPLEX OF NSC KIPT

The possibility of producing positron beams using an electron recycler, the conceptual design of which is being developed at KIPT, is considered. The positron flux after the tantalum converter was estimated. The efficiency of the process of injection and acceleration of positrons to 181 and 356 MeV for high-energy physics experiments was calculated. The characteristics of the beam for use in structural studies of solid state physics are considered.

Structural study and molecular docking insights into laccase-mediated dye degradation

Industrial wastewater often contains harmful dyes, posing significant environmental challenges. This study used computational tools to investigate the interactions between the low-degradability Azo dye, Reactive Blue 19, and laccase enzyme from two fungi species, Lentinus sp. WR2 and Trametes versicolor, as well as the protein Xyn5B (GH30) from Bacillus sp. BP7. Physiochemical characterization indicated acidic properties for Lentinus sp. WR2 and T. versicolor, while basic characteristics for Bacillus sp. BP7. Secondary structure (SOPMA analysis) revealed that most laccases had random coiling, enhancing protein flexibility. The negative GRAVY index revealed favorable water interaction for Lentinus sp. WR2 and Bacillus sp. BP7. The ERRAT plot validated the laccase 3D structure. The molecular docking results were compared using active site prediction and docking score. Lentinus sp. WR2 is linked with Reactive Blue 19 through a single residual amino acid THR 168; T. versicolor is linked through GLY 101, TRP 98, and TRP 512; and Bacillus sp. BP7 exhibited four linkages: VAL 262, TYR 263, TRP 117, and THR 260. The molecular docking results showed that Xyn5B demonstrated laccase activity and bound effectively with Reactive Blue 19, outperforming a commonly used fungal laccase in dye degradation. These findings enhance our understanding of enzyme-substrate interactions and highlight the potential of Xyn5B in eco-friendly dye degradation.

Expansion Properties of the Young Supernova Type Iax Remnant Pa 30 Revealed

The recently discovered Pa 30 nebula, the putative type Iax supernova remnant associated with the historical supernova of 1181 AD, shows puzzling characteristics that make it unique among known supernova remnants. In particular, Pa 30 exhibits a complex morphology, with a unique radial and filamentary structure, and it hosts a hot stellar remnant at its center, which displays oxygen-dominated, ultrafast winds. Because of the surviving stellar remnant and the lack of hydrogen and helium in its filaments, it has been suggested that Pa 30 is the product of a failed thermonuclear explosion in a near- or super-Chandrasekhar white dwarf, which created a subluminous transient, a rare subtype of the Ia class of supernovae called type Iax. We present here a detailed study of the 3D structure and velocities of a full radial section of the remnant. The Integral Field Unit observations, obtained with the new red channel of the Keck Cosmic Web Imager spectrograph, reveal that the ejecta are consistent with being ballistic, with velocities close to the free-expansion velocity. Additionally, we detect a large cavity inside the supernova remnant and a sharp inner edge to the filamentary structure, which coincides with the outer edge of a bright ring detected in infrared images. Finally, we detect a strong asymmetry in the amount of ejecta along the line of sight, which might hint at an asymmetric explosion. Our analysis provides strong confirmation that the explosion originated from SN 1181.

Crystal structures of Aspergillus oryzae exo-β-(1,3)-glucanase reveal insights into oligosaccharide binding, recognition, and hydrolysis.

Exo-β-(1,3)-glucanases are promising enzymes for use in the biofuel industry as they hydrolyse sugars such as laminarin, a major constituent of the algal cell wall. This study reports structural and biochemical characterizations of Aspergillus oryzae exo-β-(1,3)-glucanase (AoBgl) belonging to the GH5 family. Purified AoBgl hydrolyses β-(1,3)-glycosidic linkages of the oligosaccharide laminaritriose and the polysaccharide laminarin effectively. We have determined three high-resolution structures of AoBgl: (a) the apo form at 1.75 Å, (b) the complexed form with bound cellobiose at 1.73 Å and (c) the glucose-bound form at 1.20 Å. The crystal structures, molecular dynamics simulation studies and site-directed mutagenesis reveal the mode of substrate binding and interactions at the active site. The results also indicate that AoBgl effectively hydrolyses trisaccharides and higher oligosaccharides. The findings from our structural and biochemical studies would aid in rational engineering efforts to generate superior AoBgl variants and similar GH5 enzymes for their industrial use.

Rheological, Structural and Melt Spinnability Study on Thermo-plastic Starch/PLA Blend Biopolymers and Tensile, Thermal and Structural Characteristics of Melt Spun Fibers

Rheological, Structural and Melt Spinnability Study on Thermo-plastic Starch/PLA Blend Biopolymers and Tensile, Thermal and Structural Characteristics of Melt Spun Fibers

Sodium Alkyl(trimethylsilyl)amides: Substituent- and Solvent-dependent Solution Structures and Reactivities.

The preparation of sodium isopropyl(trimethylsilyl)amide (NaPTA), sodium (1-phenylethyl)(trimethylsilyl)amide (NaPETA), sodium tert-butyl(trimethylsilyl)amide (NaBTA), and isotopologues [15N]NaPTA and [15N]NaBTA are described. Solution structural studies using a combination of 29Si NMR spectroscopy, the Method of Continuous Variations, and density functional theory computations provided insights into aggregation and solvation in a range of solvents including toluene, N,N-dimethylethylamine, triethylamine, MTBE, THF, 1,2-dimethoxyethane (DME), diglyme, N,N,N',N'-tetramethylethylenediamine (TMEDA), N,N,N',N'-tetramethylcyclohexanediamine (TMCDA), N,N,N',N″,N″-pentamethyldiethylenetriamine (PMDTA). 12-crown-4, 15-crown-5, and 18-crown-6 revealed solvent- and substituent-dependent dimer-monomer mixtures with affiliated solvation numbers. Complexation of the three crown ethers documented both crown and substituent dependencies. Qualitative studies of reactivity showed a variety of reactions of NaPETA. Aminolysis of methyl benzoate with dialkylamines mediated by NaPTA afforded high yields of benzamides. Quantitative rate studies of aminolysis of methyl benzoate by NaPTA revealed a 47,000-fold range of rates. Detailed rate studies in toluene and THF showed dimer-based mechanisms. The role of primary- and secondary-shell solvation by THF is discussed, including nuances of methods used to separate the two contributions. PMDTA-solvated NaPTA monomer reacts as a monomer whereas bis-diglyme solvated monomer reacts as a dimer. Rate studies exploring the structure-reactivity correlations of the three crown ethers show mono- and bis-crown-based pathways in which 15-crown-5─the crown ether often said to be of choice for sodium─was decidedly inferior as an accelerant.

Study of structure and properties of dual-size grain copper matrix composites prepared by NbC and rare earth element La

Study of structure and properties of dual-size grain copper matrix composites prepared by NbC and rare earth element La

Experimental study of the flow structure around the oral arms of a jellyfish-inspired pump mechanism

Experimental study of the flow structure around the oral arms of a jellyfish-inspired pump mechanism

Effects of the Amyotrophic Lateral Sclerosis-related Q108P Mutation on the Structural Ensemble Characteristics of CHCHD10.

The Q108P pathological variant of the mitochondrial Coiled-Coil-Helix-- Coiled-Coil-Helix Domain-Containing Protein 10 (CHCHD10) has been implicated in amyotrophic lateral sclerosis (ALS). Both the wild-type and CHCHD10Q108P proteins exhibit intrinsically disordered regions, posing challenges for structural studies with conventional experimental tools. This study presents the foundational characterization of the structural features of CHCHD10Q108P and compares them with those of the wild-type counterpart. We conducted multiple run molecular dynamics simulations and bioinformatics analyses. Our findings reveal distinct differences in structural properties, free energy surfaces, and the outputs of principal component analysis between these two proteins. These results contribute significantly to the comprehension of CHCHD10 and its Q108P variant in terms of pathology, biochemistry, and structural biology. The reported structural properties hold promise for informing the development of more effective treatments for ALS.

A rapid, facile, and economical method for the isolation of ribosomes and translational machinery for structural and functional studies.

Ribosomes are essential RNA-protein complexes involved in protein synthesis and quality control. Traditional methods for ribosome isolation are labor intensive, expensive, and require substantial biological material. In contrast, our new method, RAPPL (RNA Affinity Purification using Poly-Lysine), offers a rapid, simple, and cost-effective alternative. This method enriches ribosomes and associated factors from various species and sample types, including cell lysates, whole cells, organs, and whole organisms, and is compatible with traditional isolation techniques. Here, we use RAPPL to facilitate the rapid isolation, functional screening, and structural analysis of ribosomes with associated factors. We demonstrate ribosome-associated resistance mechanisms from patient uropathogeni c Escherichia coli samples and generate a 2.7Å cryoEM structure of ribosomes from Cryptococcus neoformans . By significantly reducing the amount of the starting biological material and the time required for isolation, the RAPPL approach improves the study of ribosomal function, interactions, and antibiotic resistance, providing a versatile platform for academic, clinical, and industrial research on ribosomes. Ribosomes are macromolecular RNA-protein complexes that constitute the central machinery responsible for protein synthesis and quality control in the cell. Ribosomes also serve as a hub for multiple non-ribosomal proteins and RNAs that control protein synthesis. However, the purification of ribosomes and associated factors for functional and structural studies requires a large amount of starting biological material and a tedious workflow. Current methods are challenging as they combine ultracentrifugation, the use of sucrose cushions or gradients, expensive equipment, and multiple hours to days of work. Here, we present a rapid, facile, and cost-effective method to isolate ribosomes from in vivo or in vitro samples for functional and structural studies using single-step enrichment on magnetic beads - RAPPL (RNA Affinity Purification using Poly-Lysine). Using mass spectrometry and western blot analyses, we show that poly-lysine coated beads incubated with E. coli and HEK-293 cell lysates enrich specifically for ribosomes and ribosome-associated factors. We demonstrate the ability of RAPPL to isolate ribosomes and translation-associated factors from limited material quantities, as well as a wide variety of biological samples: cell lysates, cells, organs, and whole organisms. Using RAPPL, we characterized and visualized the different effects of various drugs and translation inhibitors on protein synthesis. Our method is compatible with traditional ribosome isolation. It can be used to purify specific complexes from fractions of sucrose gradients or in tandem affinity purifications for ribosome-associated factors. Ribosomes isolated using RAPPL are functionally active and can be used for rapid screening and in vitro characterization of ribosome antibiotic resistance. Lastly, we demonstrate the structural applications of RAPPL by purifying and solving the 2.7Å cryo-EM structure of ribosomes from the Cryptococcus neoformans , an encapsulated yeast causing cryptococcosis. Ribosomes and translational machinery purified with this method are suitable for subsequent functional or structural analyses and provide a solid foundation for researchers to carry out further applications - academic, clinical, or industrial - on ribosomes.

Structural and Biological Studies of Bioactive Silver(I) Complexes with Coumarin Acid Derivatives

Two new Ag(I) complexes with coumaric carboxylic acid derivatives have been synthesized. Structural studies of these noncrystalline complexes have been performed using a methodology that combines laboratory and synchrotron techniques, supported by density functional theory calculations. The arrangement of ligands around the Ag(I) cation has been refined using infrared, extended X-ray absorption fine structure, and X-ray absorption near edge structure spectroscopies. Different coordination modes of carboxylate ligands are observed for the studied compounds. Carboxylate bridges are characteristic for the Ag(I) complex with 4-oxo-4H-1-benzopyran-2-carboxylic acid (1), while a bidentate chelating motif was found for the complex with 2-oxo-2H-1-benzopyran-3-carboxylic acid (2). Additionally, the carbonyl oxygen atom of the coumarin ring coordinates to the silver cation in complex 2, while it is inactive in complex 1. Antimicrobial evaluation has been performed for both compounds. The complexes show activity against selected bacteria as well as Candida yeast. This activity is slightly lower for bacteria and the same or higher for Candida in relation to the reference substances: ciprofloxacin or fluconazole.

A Novel-Potential Wave-Bump Yarn of Plain Weave Fabric for Fog Harvesting

With the variety of fibers and fabrics, the studies of the surface structure of the textile yarns, the weave fabric, and their surface wettability are still potential factors to improve and optimize the fog harvesting efficiency. In this work, inspired by the fog harvesting behavior of the desert beetle dorsal surface, a wavy–bumpy structure of post-weave yarn (obtained from woven fabric) was reported to improve large droplet growth (converge) efficiency. In which, this study used tetrabutyl titanate (Ti(OC4H9)4) to waterproof, increase hydrophobicity, and stabilize the surface of yarns and fabric (inspired by the feather structure and lotus leaf surface). Moreover, PDMS oil was used (lubricated) to increase hydrophobicity and droplet shedding on the yarns (inspired by the slippery surface of the pitcher plant) and at the same time, enhance the fog harvesting efficiency of the warp yarn woven fabric (Warp@fabric). In addition, a three-dimensional adjacent yarn structure was arranged by two non-parallel fabric layers. The yarns of the inner and outer layers were intersected at an angle decreasing to zero (mimicking the water transport behavior of Shorebird’s beaks). This method helped large droplets quickly form and shed down easily. More than expected, the changes in fabric texture and fiber surface yielded an excellent result. The OBLWB-Warp@fabric’s water harvesting rate was about 700% higher than that of the original plain weave fabric (Original@fabric). OBLWB-Warp@fabric’s water harvesting rate was about 160% higher than that of Original–Warp@fabric. This shows the great practical application potential of woven fabrics with a low cost and large scale, or you can make use of textile wastes to collect fog, suitable for the current circular economy model. This study hopes to further enrich the materials used for fog harvesting.

Study on The Response Characteristics of Monopile Offshore Wind Turbines under Non-Gaussian loads in Typhoons

The fan structure is often seriously damaged under typhoon, so the study of the fan structure under typhoon is of great significance for its disaster prevention and mitigation. The actual measurement shows that the typhoon has obvious non-Gaussian characteristics, and the influence mechanism of this characteristic on the fan response characteristics is not clear. Therefore study the response characteristics of fans under non-Gaussian load. First, based on the autoregressive AR model, combined with the Johnson conversion model (JTM); second, the wind load is determined based on the specification; then the wind load. Finally, the response characteristics of 5MW fan are studied by characterizing the numerical cases of non-Gaussian fan with different strength of typhoon. The results show that the non-high characteristics of non-Gaussian wind field and the non-Gaussian characteristics become stronger with the strength of the non-Gaussian characteristics of wind field.

Comparative study of the carbon structure of chars formed from coal with plastic waste and coal tar pitch additives

Comparative study of the carbon structure of chars formed from coal with plastic waste and coal tar pitch additives

Cd(II)-based fish-bone-like 1D coordination polymer: structural elucidation and computational study

{[Cd(L)2(PBT)2]}n (1) [H2L = 5-nitro-isophthalic acid; PBT = 2-pyridin-4-ylbenzothiazole], 1D Coordination Polymer (1D-CP), is characterized by single crystal X-ray diffraction. The structure of 1 contains carboxylate bridges of L2- to Cd(II), where one carboxylate chelates to Cd(II) and the other -COO bridges to two neighboring Cd(II) centers that then form eight-membered dinuclear metallacycles (Cd2C2O4). The 1D chains self-assemble via H-bonding and π⋅⋅⋅π interactions to form a supramolecular aggregate that resembles a fish-bone pattern. These interactions are further explored by Hirshfeld Surface Analysis. Density Functional Theory (DFT) computations using the crystallographic parameters of 1 predicted an energy gap, ΔE (EHOMO – ELUMO) of 3.67 eV, which is comparable to the experimental band gap obtained from a Tauc’s plot, 3.73 eV. The band gap value demonstrates the semiconducting character and may be used for device fabrication. Furthermore, molecular electrostatic potential (MEP) shows strong electrophilic reaction potential and predicts reactive sites. The PBT ligand is emissive (370 nm) while H2L is non-emissive. DMF suspensions of 1 emit at 525 nm with a long lifetime, 0.715 ns compared to the lifetime of PBT (0.05 ns). This supports that extended conjugation occurs upon formation of the 1D-CP, altering the photophysics.

The Socio-Educational Model: An Evidence-Based Re-evaluation

Abstract The socio-educational model suggests that social milieu influences individual characteristics, which in turn affect engagement in learning contexts, ultimately impacting linguistic and non-linguistic outcomes. Operationalized representations of the model tend to focus on relations among integrativeness, attitudes to the learning situation, motivation, language anxiety, and language achievement. While objections to the model exist, recent work has challenged their persuasiveness, and as such, it seems appropriate to re-evaluate the model using new data to elucidate its continuing utility in understanding second language outcomes. The objective of this study was therefore to measure the levels of the aforementioned constructs in an international sample and to determine the degree to which they covaried as predicted by the model. A structural equation modelling study of 278 Malaysian high school students studying English compulsorily in national secondary schools in Malaysia found substantial levels of model constructs and statistically significant relationships between them, implying the model’s potential ongoing utility. Implications for second language learning theorization, educational policy, curriculum design, teaching strategies, global language learning contexts, and further research are explored.

The cryptonephridial/rectal complex: an evolutionary adaptation for water and ion conservation.

Arthropods have integrated digestive and renal systems, which function to acquire and maintain homeostatically the substances they require for survival. The cryptonephridial complex (CNC) is an evolutionary novelty in which the renal organs and gut have been dramatically reorganised. Parts of the renal or Malpighian tubules (MpTs) form a close association with the surface of the rectum, and are surrounded by a novel tissue, the perinephric membrane, which acts to insulate the system from the haemolymph and thus allows tight regulation of ions and water into and out of the CNC. The CNC can reclaim water and solutes from the rectal contents and recycle these back into the haemolymph. Fluid flow in the MpTs runs counter to flow within the rectum. It is this countercurrent arrangement that underpins its powerful recycling capabilities, and represents one of the most efficient water conservation mechanisms in nature. CNCs appear to have evolved multiple times, and are present in some of the largest and most evolutionarily successful insect groups including the larvae of most Lepidoptera and in a major beetle lineage (Cucujiformia + Bostrichoidea), suggesting that the CNC is an important adaptation. Here we review the knowledge of this remarkable organ system gained over the past 200 years. We first focus on the CNCs of tenebrionid beetles, for which we have an in-depth understanding from physiological, structural and ultrastructural studies (primarily in Tenebrio molitor), which are now being extended by studies in Tribolium castaneum enabled by advances in molecular and microscopy approaches established for this species. These recent studies are beginning to illuminate CNC development, physiology and endocrine control. We then take a broader view of arthropod CNCs, phylogenetically mapping their reported occurrence to assess their distribution and likely evolutionary origins. We explore CNCs from an ecological viewpoint, put forward evidence that CNCs may primarily be adaptations for facing the challenges of larval life, and argue that their loss in many aquatic species could point to a primary function in conserving water in terrestrial species. Finally, by considering the functions of renal and digestive epithelia in insects lacking CNCs, as well as the typical architecture of these organs in relation to one another, we propose that ancestral features of these organs predispose them for the evolution of CNCs.