Structural Principles Research Articles

Experimental, density functional theory, molecular docking and ADMET analyses on the role of different plant extracts of Aronia melanocarpa (Michx) Elliot species on acetylcholinesterase enzyme activity

In the present study, different extracts obtained in different solvents from the fruits collected from the Aronia melanocarpa (Michx.) were prepared. The inhibition performances of these extracts on the inhibition of the acetylcholinesterase enzyme were checked via both theoretical and experimental analyses. Although all extracts used in experimental studies showed high inhibitory activity, it was observed that the extract obtained in methanol had higher inhibitory activity than the others. According to the enzyme activity results presented in the light of Ellman method, IC50 values were found between 0.0311–0.0857 mg/mL. Conceptual Density Functional Theory (CDFT) and Molecular Docking calculations were performed to identify the component or components of the extract with high inhibitory activity. Conceptual Density Functional Theoretical based data commented through popular electronic structure principles such as Maximum Hardness and Minimum Electrophilicity Principles showed that the most reactive one among studied dominant components of the extract is Malvin molecule. The interactions between studied molecules and AChE and mechanisms of these interactions were illuminated via Molecular Docking analyses and ADMET studies. As a result, it was shown that the most reactive molecule Malvin (with lowest hardness and the highest electrophilicity) interacts more powerful with AChE compared to other molecules. Within the framework of the theoretical analyses made, it was proposed that in the design and introduction of new AChE inhibitors, structures with low hardness and high electrophilicity values ​​should be preferred.

Experimental, density functional theory and molecular docking studies about the interaction between 6-MP and DNA: A biosensor study

In the paper presents a new DNA biosensor including 6-Mercaptopurine (6-MP), a well-known anticancer drug. Interactions with single-stranded and double-stranded calf thymus DNA (ct ds DNA and ct ss DNA) of the mentioned drugs were checked via experimental and theoretical tools. The experimental part of the article includes the voltammetric analyses made to see the interaction between 6-MP and DNA. Impedance Spectroscopy (EIS) measurements were performed to evaluate changes in charge transfer resistance (Rct) due to interactions on the PGE surface. The limit of detection (LOD) was determined as 2.43 µg/mL and 1.13 µg/mL for ct -dsDNA and ct -ssDNA interaction, respectively. In the experiments, a low-cost electrode frequently used in electrochemical analysis, was preferred the pencil graphite electrode (PGE) was preferred. In the theoretical section, the chemical reactivity of 6-MP was highlighted in the light of Conceptual Density Functional Theory (CDFT) based reactivity descriptors and electronic structure principles. The nature of DNA-drug interaction was highlighted through Molecular Docking analysis and obtained docking results supported the experimental observations. Our study shows the interaction of 6-MP with DNA biosensors. It is an original study as it is being studied for the first time. Therefore, the results obtained will guide researchers in future studies on biosensors.

Characteristics of shungite particles of different fractional composition and design of compositions of particulate-filled polymer composite materials with different types of structures

The paper presents the results of studies of technological properties (bulk and true density, particle size of the general fraction, particle size distribution, packing coefficient and maximum packing degree of filler particles, etc.) of shungite particles of different batches produced by LLC Nadvoitsky TDM Plant LLC (Karelia, RF).For the first time for shungite particles of different sizes the values of packing density (kуп) and maximum content of dispersed phase (φm) in DFPCM were determined, which allows to calculate generalized and reduced structure parameters, to carry out classification by structural principle and to design compositions of high-tech polymer composites with given properties.Practically all possible compositions of DFPCM with shungite particles of different sizes and different types of disperse structure are presented.

Suitability of Protected Structures for Round the Year Vegetables Cultivation

The fully and partially controlled protected structures can be constructed for providing suitable microclimates for cultivation of vegetables. The fixed and operating cost of protected structures affects the profitability of cultivated vegetables. In this study protected structures i.e. shade net structure, insect proof net structure and polyhouse were constructed to study its suitability for round the year vegetables i.e. tomato and capsicum cultivation. Based on minimum and maximum temperature, it is found that shade net structure can be used only during summer season, insect proof net can be used during winter season and polyhouse can be used during winter and rainy season. Due to variation of open field micro climate round the year and different working principle of protected structures, not a single structure is found suitable for round the year cultivation of tomato and capsicum.

Attention Retinex Network(A4R-Net) for face detection under low-light environment

The degradation of recognition rates in low-light environments is a critical issue in terms of security when using object and face recognition technologies in various locations. Existing low-light enhancement models have shown limitations in terms of computational cost and performance. However, this paper overcomes these limitations. The experimental results demonstrate that our model achieves the same performance as existing models with 13 times lower computational cost and a face detection performance of 82.2%.The structure of this paper is as follows: Introduction, which provides the background and explains the limitations of existing models. Proposed Method, which details the structure and working principles of A4R-Net. Experimental Results, which present the evaluation of low-light enhancement performance and the comparison of face detection using YOLOv4 [1]. Conclusion, which discusses the contributions of this research and future research directions.The source code and dataset is https://github.com/Obiru2698/obiru2698.github.io/

Multicomponent Interface and Electronic Structure Engineering in Ir-Doped CoMO4-Co(OH)2 (M = W and Mo) Enable Promoted Oxygen Evolution Reaction.

The core principles of multicomponent interface and electronic structure engineering are essential in designing high-performance catalysts for the oxygen evolution reaction (OER). However, combining these aspects within a catalyst is a significant challenge. In this investigation, a novel approach involving the development of hybrid Ir-doped CoMO4-Co(OH)2 (M = W and Mo) hollow nanoboxes was introduced, enabling remarkably efficient water oxidation electrocatalysis. Constructed from ultrathin nanosheet-assembled hollow nanoboxes, these structures boast a wealth of active centers for intermediate species, which in turn enhance both charge transfer and mass transport capabilities. Moreover, the compelling electronic and synergistic effects arising from the interaction between CoMO4 and Co(OH)2 significantly bolster OER electrocatalysis by facilitating efficient electron transfer. The introduction of Ir atoms serves to strategically adjust the electronic structure, fine-tune its electronic state, and operate as active centers to enhance OER electrocatalysis, thus diminishing the overpotential. This configuration results in Ir-CoWO4-Co(OH)2 and Ir-CoMoO4-Co(OH)2 exhibiting impressively low overpotentials of 252 and 261 mV, respectively, to 10 mA cm-2. Utilized in conjunction with the Pt/C catalyst in a two-electrode system for overall water splitting, a mere 1.53 V cell potential is needed to achieve the desired 10 mA cm-2 current density.

A ritual building from the Umm an‐Nar settlement, Dahwa 7 in al‐Batinah Plain, Northeast Oman

AbstractThis study makes the argument for the presence of a category of small‐sized ritual buildings at the Umm an‐Nar (2700–2000 BC) sites of Dahwa 1 (DH1) and Dahwa 7 (DH7). These buildings are DH1.S20 and DH7.S1. The architectural features and associated finds point to their ritual function. Building DH7.S1 will be the focus while presenting arguments for its ritual role. Besides domestic buildings within a clustered settlement system and a monumental tomb dating to the Umm an‐Nar period, the site might give unique evidence of a form of small buildings that served a ritual purpose. These buildings have no clear parallel in the excavated Umm an‐Nar period settlements so far but adhere to the principles of cultic structures from elsewhere around the Near East that support their interpretation as cultic buildings.

A new adoption model for quality of experience assessed by radiologists using AI medical imaging technology

This study introduces a new adoption model for assessing the quality of experience (QoE) of radiologists using AI-based medical imaging technology. While AI has increasingly been used by radiologists for screening, diagnosis, and classification of medical images, previous investigations have primarily focused on metrics such as effectiveness, efficiency, and satisfaction. This research expands the evaluation criteria to include user experience and user interface (UX/UI) factors, integrating them within the broader QoE. QoE is conceptualized as a multifaceted construct influenced by both human and system factors, which affect cognitive perception, including hedonic and pragmatic aspects. Data were collected from 159 hospital radiologists with prior experience in using AI technology in medical imaging systems through a structured questionnaire. The data were then analyzed using structural equation modeling principles. The findings suggest that contextual content, human factors, and system characteristics significantly influence cognitive perception, which in turn affects the adoption and utilization of AI in medical imaging. This adoption model captures the radiologists' integration of AI throughout various stages of radiological procedures, including scheduling, scanning, acquisition, interpretation, reporting, and communication. The study also highlights the importance of data collection, storage, and sharing practices in compliance with privacy policies.

Abnormal Detection of Commutator Surface Defects Based on YOLOv8

The YOLOv8 model has high detection efficiency and classification accuracy in detecting commutator surface defects, aimed at the problem of low working efficiency of a commutator, caused by commutator surface defects. First, the theoretical framework of Region-based Convolutional Neural Networks (R-CNN), spatial pyramid pooling (SPP)-net, Fast R-CNN, and Faster R-CNN is introduced, and the detection principle and process are described in detail. Secondly, the principle of the YOLOv8 network structure, head structure, neck structure, and C2f module are explained, and the loss function is described. The average precision of the proposed algorithm for detecting cracks and small points is more than 98%, and the frames per second (FPS) is 27. The detection results are mapped to the original image, and the visualization of the commutator surface defect detection is obtained, which has a higher robustness, accuracy, and real-time performance than the R-CNN, SPP-net, Fast R-CNN, and Faster R-CNN algorithms.

Model for Global Quality Management System in System of Systems

This study inaugurates an innovative field of research for Global Quality Management System (G-QMS) in System of Systems (SoS), integrating emerging and rapidly evolving disciplines of QMS, SoS Globalization, and Systems approaches, chiefly Systems Thinking. This manuscript introduces, for the first time, a conceptual model for G-QMS in sectors of SoS, developed from an extensive field study conducted in real SoS global organizations, employing the Grounded Theory methodology. We found that this model can be described by two separate supra entities, despite their extensive interrelationships. This manuscript focuses on the first supra entity, which constitutes the foundation for understanding the second supra entity. The model pertaining to the first supra entity, named G-QMS of G-Organization in Sectors of SoS, is introduced through a detailed description of its structural principles. Additionally, a detailed description of its complementary aspects and elements is provided, which condenses these principles into a complete conceptual model picture. This field of research is highly significant for such organizations. These organizations typically maintain leading and advanced quality bodies, especially in comparison to the broader industry. Therefore, the G-QMS model developed through this research can offer substantial contributions to these organizations, but also to all other global organizations.

Metal-organic frameworks in oral drug delivery

Metal-organic frameworks (MOFs) offer innovative solutions to the limitations of traditional oral drug delivery systems through their unique combination of metal ions and organic ligands. This review systematically examines the structural properties and principles of MOFs, setting the stage for their application in drug delivery. It discusses various classes of MOFs, including those based on zirconium, iron, zinc, copper, titanium, aluminum, potassium, and magnesium, assessing their drug-loading capacities, biocompatibility, and controlled release mechanisms. The effectiveness of MOFs is illustrated through case studies that highlight their capabilities in enhancing drug solubility, providing protection against the harsh gastrointestinal environment, and enabling precise drug release. The review addresses potential challenges, particularly the toxicity concerns associated with MOFs, and calls for further research into their biocompatibility and interactions with biological systems. It concludes by emphasizing the potential of MOFs in revolutionizing oral drug delivery, highlighting the critical need for comprehensive research to harness their full potential in clinical applications.

Metal-Organic Frameworks Derived Carbon-Supported Metal Electrocatalysts for Energy-Related Reduction Reactions.

Electrochemical reduction reactions, as cathodic processes in many energy-related devices, significantly impact the overall efficiency determined mainly by the performance of electrocatalysts. Metal-organic frameworks (MOFs) derived carbon-supported metal materials have become one of star electrocatalysts due to their tunable structure and composition through ligand design and metal screening. However, for different electroreduction reactions, the required active metal species vary in phase component, electronic state, and catalytic center configuration, hence requiring effective customization. From this perspective, this review comprehensively analyzes the structural design principles, metal loading strategies, practical electroreduction performance, and complex catalytic mechanisms, thereby providing insights and guidance for the future rational design of such electroreduction catalysts.

Metal–Organic Frameworks Derived Carbon‐Supported Metal Electrocatalysts for Energy‐Related Reduction Reactions

AbstractElectrochemical reduction reactions, as cathodic processes in many energy‐related devices, significantly impact the overall efficiency determined mainly by the performance of electrocatalysts. Metal–organic frameworks (MOFs) derived carbon‐supported metal materials have become one of star electrocatalysts due to their tunable structure and composition through ligand design and metal screening. However, for different electroreduction reactions, the required active metal species vary in phase component, electronic state, and catalytic center configuration, hence requiring effective customization. From this perspective, this review comprehensively analyzes the structural design principles, metal loading strategies, practical electroreduction performance, and complex catalytic mechanisms, thereby providing insights and guidance for the future rational design of such electroreduction catalysts.

Microfluidic Synthesis of Multifunctional Micro-/Nanomaterials from Process Intensification: Structural Engineering to High Electrochemical Energy Storage.

Multifunctional micro-/nanomaterials featuring functional superiority and high value-added physicochemical nature have received immense attention in electrochemical energy storage. Microfluidic synthesis has become an emergent technology for massively producing multifunctional micro-/nanomaterials with tunable microstructure and morphology due to its rapid mass/heat transfer and precise fluid controllability. In this review, the latest progresses and achievements in microfluidic-synthesized multifunctional micro-/nanomaterials are summarized via reaction process intensification, multifunctional micro-/nanostructural engineering and electrochemical energy storage applications. The reaction process intensification mechanisms of various micro-/nanomaterials, including quantum dots (QDs), metal materials, conducting polymers, metallic oxides, polyanionic compounds, metal-organic frameworks (MOFs) and two-dimensional (2D) materials, are discussed. Especially, the multifunctional structural engineering principles of as-fabricated micro-/nanomaterials, such as vertically aligned structure, heterostructure, core-shell structure, and tunable microsphere, are introduced. Subsequently, the electrochemical energy storage application of as-prepared multifunctional micro-/nanomaterials is clarified in supercapacitors, lithium-ion batteries, sodium-ion batteries, all-vanadium redox flow batteries, and dielectric capacitors. Finally, the current problems and future forecasts are illustrated.

Theoretical Study of an Authentic Hydrocarbon Ion Pair.

For many years researchers believed that hydrocarbons only contain covalent bonds. However, since 1985 Okamoto et al. demonstrated the formation of hydrocarbon salts in several systems, demolishing the structural principle that hydrocarbons only contain covalent bonds. Despite the great importance of this outcome to the study of chemical bonds, quantum chemical calculations on these systems are essentially nonexistent. The stability of the hydrocarbon ions along with the steric hindrance associated with the formation of the covalent bond contribute to their occurrence either in solution (dissociated) or in the solid state. These facts along with the common formation of ion pairs in solvents of low polarity motivated us to search for hydrocarbon ion pairs in the gas phase. Its energetics has also been studied in four nonprotic solvents, through a continuum solvation model (CPCM). DFT and CASSCF calculations indicate a metastable and highly polar ion pair between the tricyclopropylcyclopropenylium cation and a simplified Kuhn's anion. The barrier to the covalent structure varies from ∼4.8 to 14.4 kcal/mol, while the energy difference between the ion pair and the covalent form varies from ∼4.3 to 25.4 kcal/mol. The obtained theoretical results along with previous experimental results suggest the following strategy to obtain kinetically and thermodynamically stable hydrocarbon ion pairs: choose very stable hydrocarbon ions and systematically increase the steric hindrance between them.

Clausal agreement on adverbs in Andi

Abstract Andi (Nakh-Daghestanian; Russia) displays a typologically remarkable phenomenon: adverbs of numerous morphological and functional types inflect for agreement with a clause-level controller. To the extent that adverb agreement has been observed elsewhere, it is commonly taken to signal that the items involved are semantically oriented towards the participants they agree with, aligning the phenomenon with secondary predication. This paper demonstrates that Andi works differently: the widespread clausal agreement seen on Andi adverbs is insensitive to participant orientation. While agreement exponence on adverbs is morphologically complex, a simple structural principle (modelled here in Minimalist terms) ensures that clause-level agreement is always with the absolutive-case argument. The Andi facts thus provide evidence for a typological distinction between those languages where clausal agreement on adverbs can serve a semantic function and those where it cannot. A potential challenge is posed by the exceptional “biabsolutive” construction, where both subject and object appear in absolutive case and either may control adverb agreement, suggesting a role for some additional non-structural factor. However, on independent grounds this paper identifies the two arguments as belonging to distinct structural layers; this apparent flexibility in controller choice merely reflects the ability of certain adverbs to modify either layer.

Structural switch in acetylcholine receptors in developing muscle.

During development, motor neurons originating in the brainstem and spinal cord form elaborate synapses with skeletal muscle fibres1. These neurons release acetylcholine (ACh), which binds to nicotinic ACh receptors (AChRs) on the muscle, initiating contraction. Two types of AChR are present in developing muscle cells, and their differential expression serves as a hallmark of neuromuscular synapse maturation2-4. The structural principles underlying the switch from fetal to adult muscle receptors are unknown. Here, we present high-resolution structures of both fetal and adult muscle nicotinic AChRs, isolated from bovine skeletal muscle in developmental transition. These structures, obtained in the absence and presence of ACh, provide a structural context for understanding how fetal versus adult receptor isoforms are tuned for synapse development versus the all-or-none signalling required for high-fidelity skeletal muscle contraction. We find that ACh affinity differences are driven by binding site access, channel conductance is tuned by widespread surface electrostatics and open duration changes result from intrasubunit interactions and structural flexibility. The structures further reveal pathogenic mechanisms underlying congenital myasthenic syndromes.

Review of Energy Storage Capacitor Technology

Capacitors exhibit exceptional power density, a vast operational temperature range, remarkable reliability, lightweight construction, and high efficiency, making them extensively utilized in the realm of energy storage. There exist two primary categories of energy storage capacitors: dielectric capacitors and supercapacitors. Dielectric capacitors encompass film capacitors, ceramic dielectric capacitors, and electrolytic capacitors, whereas supercapacitors can be further categorized into double-layer capacitors, pseudocapacitors, and hybrid capacitors. These capacitors exhibit diverse operational principles and performance characteristics, subsequently dictating their specific application scenarios. To make informed decisions in selecting capacitors for practical applications, a comprehensive knowledge of their structure and operational principles is imperative. Consequently, this review delved into the structure, working principles, and unique characteristics of the aforementioned capacitors, aiming to clarify the distinctions between dielectric capacitors, supercapacitors, and lithium-ion capacitors.

Structural Principles of Ion-Conducting Mineral-like Crystals with Tetrahedral, Octahedral, and Mixed Frameworks

Materials with high ion mobility are widely used in many fields of modern science and technology. Over the last 40 years, they have thoroughly changed our world. The paper characterizes the structural features of minerals and their synthetic analogs possessing this property. Special attention is paid to the ionic conductors with tetrahedral (zincite- and wurtzite-like), octahedral (ilmenite-like), and mixed (NASICON-like) frameworks. It is emphasized that the main conditions for fast ionic transport are related to the size and positions occupied by a mobile ion, their activation energy, the presence and diameter of conduction channels running inside the structure, isomorphic impurities, and other structural peculiarities. The results of the studies of solid electrolytes are dispersed in different editions, and the overview of new ideas related to their crystal structures was the focus of this paper.

Research on finite element simulation and full-scale-vehicle crash test of B750HL bridge barrier

How to raise the bridge barrier with a concrete base height of only 51 cm to SS level of protection is not yet studied. In order to effectively retrofit an existing concrete barrier design to meet new crash testing criteria, the structural dimensions and concrete strength of the existing bridge barrier were investigated, and finite element simulation analysis was carried out, and simulation suggested the existing barrier was insufficient. Based on the structural dimension design principles of bridge barriers, the existing structure of bridge barrier was designed after adding lightweight and high-strength B750HL material crossbeams and posts on top of the concrete base, and the bearing capacity of the bridge barrier was calculated based on the yield line theory. Then, a finite element simulation analysis model was established to study and analyze the blocking, guiding, and cushioning functions of the improved design of bridge barrier. Finally, full-scale-vehicle crash tests were conducted with the SS-level small car, bus, and tractor-van trailer for this bridge barrier design scheme. This paper is the world’s first to use B750HL steel as the material for the crossbeam and post of a bridge barrier with a concrete base height of only 51 cm. According to the research results, the B750HL bridge barrier, which was designed based on the calculation of structural dimension design and yield line theory, effectively reduces the increased constant load on the bridge deck caused by the extra crossbeams and posts. At the same time, it can reduce material costs and save engineering costs. After being verified by finite element simulation crash tests and full-scale-vehicle crash tests, the protective capacity of the B750HL bridge barrier was proven to meet the SS-level evaluation requirements of the Standard for Safety Performance Evaluation of Highway Barriers (JTG B05-01-2013). The research findings of this paper is that the finite element simulation crash tests can effectively simulate full-scale-vehicle crash test, and the finite element simulation crash tests is reliable. If the safety performance of the barrier in the finite element simulation crash tests meets the requirements, the probability of passing the full-scale-vehicle crash test is higher. Therefore, a design scheme is proposed for the B750HL bridge barrier to improve hybrid bridge barriers at a height of 51 cm or more based on various design methods.