The aim of this research is to expand recent developments in the mapping of pasture yield with remotely piloted aircraft systems to that of satellite-borne imagery. Up to date, spatially explicit and accurate information of the pasture resource base is needed for improved climate-adapted livestock rangeland grazing. This study developed deep learning predictive models of pasture yield, as total standing dry matter in tonnes per hectare (TSDM(tha−1)), from field measurements and both remotely piloted aircraft systems and satellite imagery. Repeated remotely piloted aircraft system structure measurements derived from structure from motion photogrammetry, provided measures of pasture biomass from many overlapping high-resolution images. Repeated remotely piloted aircraft system measures throughout a growing season, were modelled with persistent photosynthetic pasture responses from various Planet Dove high spatial resolution satellite image-derived vegetation indices. Pasture height modelling as an input to the modelling of yield was assessed against terrestrial laser scanning and reported correlation coefficients (R2) from 0.3 to 0.8 for both a coastal grassland and inland woodland pasture. Accuracy of the predictive modelling from both the remotely piloted aircraft system and the Planet Dove satellite image estimates of pasture yield ranged from 0.8 to 1.8 TSDM(tha−1). These results indicated that the practical application of repeated remotely piloted aircraft system derived measures of pasture yield can, with some limitations, be scaled-up to satellite-borne imagery to provide more temporally and spatially explicit measures of the pasture resource base.

There must exist a reformulation of quantum field theory which does not refer to classical time. We propose a pre-quantum, pre-spacetime theory, which is a matrix-valued Lagrangian dynamics for gravity, Yang-Mills fields, and fermions. The definition of spin in this theory leads us to an eight dimensional octonionic space-time. The algebra of the octonions reveals the standard model; model parameters are determined by roots of the cubic characteristic equation of the exceptional Jordan algebra. We derive the asymptotic low energy value 1/137 of the fine structure constant, and predict the existence of universally interacting spin one Lorentz bosons, which replace the hypothesised graviton. Gravity is not to be quantized, but is an emergent four-dimensional classical phenomenon, precipitated by the spontaneous localisation of highly entangled fermions.

The paper presents the results of a study of the concept of address fiber Bragg structures in the problem of vibration control. The mathematical model of measuring transformation is presented; the experimental study of a vibration diagnostics system based on Address Fiber Bragg Gratings is carried out; the quantitative and qualitative comparative assessment with electronic accelerometers is made; the gain by an order of magnitude in some parameters is shown.

New pharmaceutically acceptable salts of trazodone for the treatment of central nervous system disorders are synthesized and described. Each salt (trazodone hydrogen bromide and trazodone 1-hydroxy-2-naphthoate) was obtained by two or three different methods leading to the same crystalline form. Although trazodone salts are poorly crystalline, single-crystal X-ray diffraction data for trazodone 1-hydroxy-2-naphthoate were collected and analyzed as well as compared to the previously described crystal structure of commercially available trazodone hydrochloride. The powder samples of all new salts were characterized by Fourier transform infrared spectroscopy and 13C solid-state nuclear magnetic resonance spectroscopy. Spectroscopic studies were supported by gauge including projector augmented wave (GIPAW) calculations of carbon chemical shielding constants. The main goal of our research was to find salts with better physicochemical properties and to make an attempt to associate them with both the anion structure and the most prominent interactions exhibited by the protonated trazodone cation. The dissolution profiles of trazodone from tablets prepared from various salts with lactose monohydrate were investigated. The studies revealed that salts with simple anions show a fast release of the drug while the presence of more complex anion, more strongly interacting with the cation, effects a slow-release profile of the active substance and can be used for the preparation of the tables with a delay or prolonged mode of action.

Streptococcus mutans is well known for having virulence factors associated with its cariogenic role, such as glucosyltransferases, which have been used as targets for the virtual screening of molecules with inhibitory capacity. The Antigen I/II of S. mutans is involved in the adhesion to the surface of the tooth and the bacterial co-aggregation in the biofilm formation, despite that, this protein has not been used as a target in a virtual strategy search for inhibitors. In this study we identified in silico and evaluated in vitro molecules with adhesion inhibitory potential on S. mutans Ag I/II. A virtual screening of 883,551 molecules was conducted, cytotoxicity analysis on fibroblast cells, S. mutans adhesion studies, scanning electron microscopy analysis for bacterial integrity, and molecular dynamics simulation were also performed. We have found three molecules (ZI-187, ZI-939, ZI-906) that were not cytotoxic and inhibited the adhesion of S. mutans to polystyrene microplates. Molecular dynamic simulation by 300 nanoseconds showed stability of the interaction between ZI-187 and Ag I/II (PDB: 3IPK). This work provides three new molecules that targets Ag I/II and have the capacity to inhibit in vitro the S. mutans adhesion on polystyrene microplates and provides a new computational line for the search and selection of safe inhibitory molecules against different pathogens.

Silty clay modified by fly ash and crumb rubber is a kind of sustainable subgrade filler which has good anti-freeze-thaw resistance stability but wake vibration isolation performance. The objective of this study was to improve the vibration isolation of the modified soil and investigate the vibration isolation effect of the composite subgrade structure of XPS plates and the modified soil by indoor impact test. First, the vibration isolation performance of silty clay, modified soil and composite subgrade structure was respectively evaluated. Second, the effect of XPS plate’s thickness and vibration intensity on the vibration performance of the composite subgrade structure were evaluated. Third, the vibration isolation performance of the test groups under the condition of freeze-thaw cycles was assessed. The results show that the vibration isolation performance of subgrade can be effectively improved by setting XPS plates. The composite subgrade structure has certain vibration isolation effect, especially in vertical direction. Considering vibration isolation performance and costs, 5cm is the optimum XPS plates thickness. The composite subgrade structure has great vibration isolation performance under the condition of freeze-thaw cycles, so it is suitable to be applied in road subgrade in seasonal frozen regions.

The issue of actualization of labor interests as a motivational driver and one of the sources of labor productivity is little-studied in applied and organizational psychology. The study given in the paper fills some “blanks” of this problem. The leading approach to research is the motivational system proposed on the basis of theoretical analysis and the developed psychological model of labor interests. Using the methods of a special survey, questioning and interview guides, the analysis and comparative assessment of the labor interests of 50 candidates for the service manager position (entertainment and restaurant industry field) was conducted; as well as of 45 employees in this industry aged 18 to 25. The main results of the paper show the connection of labor interests with the company's personnel management system, namely with the processes of selection, adaptation, and training. It was revealed that the candidates selected for the service manager position were of primary group interest and financial incentive was secondary. At the same time, financial incentive contributed to the successful passage of the adaptation period. Occupational interests of employees depended on their education and job specifics. Career interests were influenced by the time spent with the company. The recommendations necessary for employers to create the conditions corresponding to the leading labor interests of employees were substantiated.

Automatic methods for constructing navigation routes do not fully meet all requirements. The aim of this study was to modify the methodology for generating indoor navigation models based on the Medial Axis Transformation (MAT) algorithm. The simplified method for generating corridor axes relies on the Node-Relation Structure (NRS) methodology. The axis of the modeled structure (corridor) is determined based the points of the middle lines intersecting the structure (polygon). The proposed solution involves a modified approach to the segmentation of corridor space. Traditional approaches rely on algorithms to construct Triangulated Irregular Networks (TINs) by Delaunay triangulation or algorithms for generating Thiessen polygons known as Voronoi diagrams (VDs). In this study, both algorithms were used in the segmentation process. The edges of TINs intersect structures. Selected midpoints on TIN edges, which are located in the central part of the structure, are used to generate VDs. Polygon VDs segment corridor structures. The identifiers or structure nodes are the midpoints on TIN edges rather than the calculated centroids. The generated routes are not zigzag lines, and they approximate natural paths. The main advantage of the proposed solution is its simplicity which can be attributed to the use of standard tools for processing spatial data in a geographic information system.

This work reports the role of structure and composition on the determination of the performances of p-type SnOx TFTs deposited by rf magnetron sputtering at room temperature, followed by a post-annealed step up to 200 °C at different oxygen partial pressures (Opp), between 0% and 20%, but where the p-type conduction was only observed between 2.8–3.8%. The role of structure and composition were evaluated by XRD and Mössbauer spectroscopic studies. The study allows to identify the best phases/compositions and thicknesses (around 12 nm) to be used that lead to the production of TFTs with a bottom gate configuration, on glasses coated with conductive Indium Tin Oxide, followed by Aluminium Titanium Oxide dielectric layer with saturation mobility of 4.6 cm²V⁻¹s⁻¹ and on-off ratio above 7 × 10⁴, operating at the enhancement mode with a saturation voltage of −10 V.

The description of protein disordered states is important for understanding protein folding mechanisms and their functions. In this short review, we briefly describe a simulation approach to modeling disordered protein interactions and unfolded states of globular proteins. It is based on the CABS coarse-grained protein model that uses a Monte Carlo (MC) sampling scheme and a knowledge-based statistical force field. We review several case studies showing that description of protein disordered states resulting from CABS simulations is consistent with experimental data. The case studies comprise investigations of protein-peptide binding and protein folding processes. The CABS model has been recently made available as the simulation engine of multiscale modeling tools enabling studies of protein-peptide docking and protein flexibility. Those tools offer customization of the modeling process, driving the conformational search using distance restraints, reconstruction of selected models to all-atom resolution and studies of large protein systems in a reasonable computational time. Therefore, CABS can be combined in integrative modeling pipelines incorporating experimental data and other modeling tools of various resolution.

This study characterizes the microstructure and its associated crystallographic features of bulk maraging steels fabricated by selective laser melting (SLM) combined with a powder bed technique. The fabricated sample exhibited characteristic melt pools in which the regions had locally melted and rapidly solidified. A major part of these melt pools corresponded with the ferrite (alpha) matrix, which exhibited a lath martensite structure with a high density of dislocations. A number of fine retained austenite (gamma) with a <001> orientation along the build direction was often localized around the melt pool boundaries. The orientation relationship of these fine gamma grains with respect to the adjacent alpha grains in the martensite structure was (111) gamma // (011) alpha and [-101] gamma // [-1-11] apha (Kurdjumov–Sachs orientation relationship). Using the obtained results, we inferred the microstructure development of maraging steels during the SLM process. The results depict that new and diverse high-strength materials can be used to develop industrial molds and dies.

In this paper a perspective on the application of spatially- and Angle- Resolved PhotoEmission Spectroscopy (ARPES) for the study of two-dimensional (2D) materials is presented. ARPES allows the direct measurement of the electronic band structure of materials generating extremely useful insights into their electronic properties. The possibility to apply this technique to 2D materials is of paramount importance because these ultrathin layers are considered fundamental for future electronic, photonic and spintronic devices. In this review an overview of the technical aspects of spatially localized ARPES is given along with a description of the most advanced setups for laboratory and synchrotron-based equipment. This technique is sensitive to the lateral dimensions of the sample, therefore a discussion on the preparation methods of 2D material is presented. Some of the most interesting results obtained by ARPES are reported in three sections including: graphene, transition metal dichalcogenides (TMDCs) and 2D heterostructures. Graphene has played a key role in ARPES studies because it inspired the use of this technique with other 2D materials. TMDCs are presented for their peculiar transport, optical and spin properties. Finally, the section featuring heterostructures highlights a future direction for research into 2D material structures.

This compendium presents new mathematical techniques for modeling Point Absorbers. A combined frequency-time domain framework is developed. It is used to simulate the energy generated by the wave farms. With Matlab and Fortran as a base, this leads to obtain physical variables of primary importance, namely position, velocity and power to energy net balance relationships of absorption. Integration of different degrees of freedom with heave as main executable leads in turn to a single buoy motion focus. Acquisition of the needed hydrodynamic coefficients is provided through application of potential field solvers with Boundary Element Methodology background. Initially, this Wave-to-motion model is validated by comparison with previous experimental results for a floating cone cylinder shape (Buldra-FO3). A single, generic, vertical floating cylinder is contemplated then, that responds to the action of the passing regular waves excitation. Later, two equally sized vertical floating cylinders aligned with the incident wave direction are modeled for a variable distance between the bodies. For both unidirectional regular and irregular waves as an input in deep water, we approximate the convolutive radiation force function term through the Prony method. By changing the spatial disposition of the axisymmetric buoys, using for instance triangular or rectangular shaped arrays of three and four bodies respectively, the study delves into motion characteristics for regular waves. The results highlight efficient layouts for maximizing the energy production whilst providing important insights into their performance, revealing displacement amplification- and capture width-ratios, while deriving in possible interpretations of scenarios related to the known park effect. These terms are encompassed by the novelty of a new conceptual Post-Processing methodology in the field, which leads to obtain an optimal distance for the separated bodies with effective energy absorption in a regular wave regime. The main objective is to generate a tendency within the hydrodynamic field of study, which is the Wave to motion perspective. More generally, this computational excursion envisions and depicts potential fields of study, which will surely enhance new connections and link this renewable energy form. Therefore, this research delves first into the historical and technical background on Ocean Wave Energy. Next, it is in the section regarding Materials and Methods, where boundaries and related equations are introduced step by step, together with latter mentioned case scenarios, and their corresponding configuration parameters. A separate section frames then the scope of results, while finally, there is an ensuing discussion and conclusions for evaluation assessment.

This thesis completion works it out to deepen into diverse modeling techniques for Point Absorbers. A combined frequency-time domain model is conceived, designed and developed in Matlab with Fortran as a base, leading to obtain physical variables of primary importance, namely position, velocity and power to energy net balance relationships of absorption. Integration of different degrees of freedom with heave as main executable leads in turn to a single buoy motion focus. Acquisition of the needed hydrodynamic coefficients is provided through application of NEMOH \& BEMIO solvers due to the Boundary Element Methodology. Initially, this Wave-to-motion model is validated by comparison with previous experimental results for a floating cone cylinder shape (Buldra-FO3). A single, generic, vertical floating cylinder is contemplated then, that responds to the action of the passing regular waves excitation. Later, two equally sized vertical floating cylinders aligned with the incident wave direction are modeled for a variable distance between the bodies. For both unidirectional regular and irregular waves as an input in deep water, we approximate the convolutive radiation force function term through the Prony method. By changing the spatial disposition of the axisymmetric buoys, using for instance triangular or rectangular shaped arrays of three and four bodies respectively, the study delves into motion characteristics for regular waves. The results highlight efficient layouts for maximizing the energy production whilst providing important insights into their performance, revealing displacement amplification- and capture width-ratios, while deriving in possible interpretations of scenarios related to the the known park effect. These terms are encompassed by the novelty of a new conceptual Post-Processing methodology in the field, which leads to obtain an optimal distance for the separated bodies with effective energy absorption in a regular wave regime. In conclusion, this computational excursion envisions and proposes potential fields of study, which will surely enhance new connections and link this renewable energy form.

This thesis completion works it out to deepen into diverse modeling techniques for Point Absorbers. A combined frequency-time domain model is conceived, designed and developed in Matlab with FoRtran as a base., leading to obtain physical variables of primary importance, namely position, velocity and power to Energy net balance relationships of absorption. Integration of different degrees of freedom with heave as main executable leads in turn to a single buoy motion focus. Acquisition of the needed hydrodynamic coefficients is provided though application of NEMOH & BEMIO solvers due to the Boundary Element Methodology. Initially, this Wave-to-motion model is validated through comparison with previous experimental results for a floating cone cylinder shape (Buldra-FO3). A single, generic, vertical floating cylinder is contemplated then, that responds to the action of the passing regular waves excitation. Later, two equally sized vertical floating cylinders aligned with the incident wave direction are modeled for a variable distance between the bodies. For both unidirectional regular and irregular waves as an input in deep water, we approximate the convolutive radiation force function term through the Prony method. By changing the spatial disposition of the axisymmetric buoys, using for instance triangular or rectangular shaped arrays of three and four bodies respectively, the study delves into motion characteristics for regular waves. The results highlight efficient layouts for maximizing the energy production whilst providing important insights into their performance, revealing displacement amplification- and capture width-ratios, while deriving in possible interpretations of scenarios related to the the known park effect. These terms are encompassed by the novelty of a new conceptual Post-Processing methodology in the field, which leads to obtain an optimal distance for the separated bodies with effective energy absorption in a regular wave regime. In conclusion, this computational excursion envisions and proposes potentials fields of study, which will surely enhance new connections and link this renewable energy form.

Prompt removal of misfolded membrane proteins and misassembled membrane protein complexes is essential for membrane homeostasis. However, the elimination of these toxic proteins from the hydrophobic membrane environment has high energetic barriers. Transmembrane FtsH is the only known ATP-dependent protease responsible for this task, unlike other well-studied soluble ATP-dependent proteases. The mechanisms by which FtsH recognizes, unfolds, translocates, and proteolyzes its substrates remain unclear. Here, we report the crystal structures of the Thermotoga maritima FtsH periplasmic domain (PD) in an associative trimeric state at a 1.5-1.95 Å resolution. We also describe the pH-dependent oligomerization states of the isolated PD using dynamic light scattering. These observations help us understand how FtsH recognizes membrane-anchored misfolded proteins.

The aim of this work is to compare two softwares (MAUD and TOPAS) based on the Rietveld algorithm and to test the concept of tolerance factor using the dissolution at high temperature of yttrium into BaTiO₃. In general, both softwares give up different values of the crystalline parameters however the trends are similar in most cases but the analysis of the strain and crystallite size in the BaTiO₃ crystals suggests that, in this particular case, MAUD offered results more consistent with the expected behavior. Using the crystalline parameters calculated by Rietveld, the tolerance factor values were obtained and these data suggest even better stability in the crystalline structure than that expected using theoretical parameters. Tolerance factor concept also indicates that Ti⁴⁺ should be preferred.

Despite improvements in participation in population-based screening programs, colorectal cancer remains a major cause of cancer-related mortality worldwide. Targeted interventions are desirable to reduce the health and economic burden of this disease. Two-dimensional monolayers of colorectal cancer cell lines represent the traditional in vitro models for disease and are often used for diverse purposes, including delineation of molecular pathways associated with disease aetiology or to gauge drug efficacy. The lack of complexity in such models, chiefly the limited epithelial cell diversity and differentiation, attenuated mucus production, lack of microbial interactions and mechanical stresses, has driven interest in development of more holistic and physiologically relevant in vitro model systems. In particular, established ex vivo patient-derived explant and patient-derived tumour xenograft models have been supplemented by progress in organoid and microfluidic organ-on-a-chip cultures. Here we discuss the applicability of advanced culturing technologies, such as organoid systems, as models for colorectal cancer and for testing chemotherapeutic drug sensitivity and efficacy. We highlight current challenges associated with organoid technologies and discuss their future for more accurate disease modelling and personalized medicine.

Trajectory planning determines whether a UAV can successfully complete its mission, and the reasonable planning of UAV trajectory in 3D environment is a complex global optimization problem, which needs to take into account many constraints such as urban environment, mountain terrain, obstacles, no-fly zones, flight boundaries, flight distances, and trajectory change rates. In view of the shortcomings of the whale optimization algorithm in 3D trajectory planning, such as slow convergence speed, low accuracy and easy to fall into the local optimum, this paper increases the diversity of the initial population through the introduction of the reverse learning mechanism, and optimizes the coordination of the global and local search ability by integrating the nonlinear convergence factor and the random number generating mechanism, so as to realize the improved whale optimization algorithm that can cope with the higher degree of freedom and the more complex constraints. The simulation results show that the optimization algorithm has improved the convergence accuracy by 22.1% and reduced the standard deviation by 74.1%, which can effectively deal with the 3D UAV path planning problem.

Conventional approaches in Structural Health Monitoring (SHM) tend to be complex, destructive, and time-intensive. Additionally, they often require a large number of sensors to thoroughly assess structural integrity. In this study, we present a novel, non-destructive SHM framework based on machine learning (ML) for the accurate detection and localization of structural cracks. This approach leverages a minimal number of strain gauge sensors linked via Bluetooth communication. The framework is validated through empirical data collected from 3D carbon fiber-reinforced composites, including three distinct specimens, ranging from crack-free samples to specimens with up to ten cracks of varying lengths and depths. Strain data from five sensors were analyzed using a combination of Shewhart charts, Grubbs Test (GT), and a hierarchical clustering algorithm, specifically designed to evaluate and classify fractures. Our ML-based framework offers a streamlined and efficient alternative to traditional laboratory procedures, delivering precise crack detection with significant potential for applications in the composites industry.

3D-printed models with high anatomic fidelity are an increasingly viable tool in simulation-based medical education. One advantage of 3D models is they provide enhanced tactile and spatial understanding of complex anatomy to develop technical skills used in minimally invasive procedures. We propose that 3D anatomical models can improve the development of Interventional Radiology vascular access skills – first described in the 1950s as the Seldinger Technique – for pre-clerkship medical students. Early adoption of 3D-printed technology in pre-clinical medical education can lead to improved student engagement and satisfaction when learning procedural techniques. This study involved creating a 3D model of the upper extremity vasculature from an anonymized CT angiogram, using it as a medical education tool for 31 pre-clinical medical students practicing the Seldinger Technique on a prefabricated venipuncture arm, and assessing student satisfaction with this form of learning. Overall, attendees responded positively to the incorporation of the 3D model in medical education to improve their anatomic understanding and application to the Seldinger Technique. These results indicate that the use of 3D models in simulation-based medical education can provide benefits to acquiring technical skills and the potential to decrease training costs without harming a patient.

Cyber-physical Systems involve the creation, continuous updating and monitoring of virtual replicas that closely mirror their physical counterparts. These virtual representations are fed by real-time data from sensors, Internet of Things (IoT) devices and other sources, enabling a dynamic and accurate reflection of the state of the physical system. This emphasizes the importance of data synchronization, visualization and interaction within virtual environments as a means to improve decision-making, training, maintenance and overall operational efficiency. This paper presents a novel approach to a cyber-physical system to harness the power of Industry 4.0, Digital Twin technology, Virtual Reality (VR) and 3D SCADA in the context of monitoring and optimizing an olive mill. In conclusion, this paper presents a methodology that leverages digital twins and virtual reality to create an immersive, data-driven simulation and monitoring system for an olive mill. The proposed CPS takes data from the physical environment through the existing sensors and measurement elements in the olive mill, concentrates them and exposes them to the virtual environment through the Open Platform Communication United Architecture (OPC-UA) protocol, thus establishing a bidirectional and real-time communication. Furthermore, in the proposed virtual environment, the digital twin is interfaced with the 3D SCADA system, allowing it to create virtual models of the process. This innovative approach has the potential to revolutionize the olive oil industry by improving operational efficiency, product quality and sustainability, while optimizing maintenance practices.

We explore 3D printing modules for self-assembling spacecraft and robots – structure, actuators, electrics. Self-assembly has long been viewed as a highly desirable capability for autonomous construction of large space structures. We review self-assembly in space which focusses on the self-assembly of modules that demonstrate the range of applications. However, self-assembly may be synergised with 3D printing to offer an automated capability from raw material to modules for assembling new spacecraft or habitats. One application of 3D printing is using space debris on-orbit as an in-situ resource - defunct spacecraft may be salvaged as raw material for in-situ construction on demand. The common features of all self-assembling modules are that the modules constitute a structure housing a computer-controlled actuator internally and a reversible latching mechanism externally. We have demonstrated a 3D printed DC electric motor in which the only components that were not 3D printed are the wire coils. We have married our 3D printed motor prototype as an actuated joint between two 3D printed trigon-type panels developed as part of a trigon self-assembling system concept. The trigon concept underlies a modular approach to self-assembling and self-deploying structures. The 3D printed motorised panel system demonstrates that the motor aspect and structural aspects of robotic self-assembling machines are amenable to 3D printing. This has implications for self-assembling systems into modular satellites as a solution to space debris.

This papers objective is to describe a method of in-office 3D designing and 3D printing of a tooth-borne molar distalizer and create a library to easily reproduce the needed distalizers in a private orthodontic clinic. Research objectives were to design and 3D print molar distalizers, clinically use in orthodontic treatment settings, assess the strength and frequency of debonding and or breakage. The print resin used was Dental LT Clear V2 (RS-F2-DLCL-02) from formlabs. The 3D printer used was a Formlabs 3B+printer. 16 patients were treated with these 3D printed distalizers. Patients selected were between 11 Years and 49 Years old, Class II occlusion with no skeletal Class II values. The skeletal cephalometric values of the six patients were within the range of SNA = 81± 3º , SNB = 78 ± 3º , ANB = 3 ± 2º. The mean duration of the 3D printed appliance was 14.58 ± 4.31 weeks. The aim reached, was to position molars and canines in a dental Class I position. The combined failure rate was 0.94. A library of distalizers has been made of sizes between 16mm and 29mm, they are easy to print and easy to use in office.

This study examines the practicality and limitations of using a FANUC CRX-10 iA/l collaborative robot to assemble a product component, highlighting the trade-offs between increased roboisation and reduced manual intervention. Through a detailed case study in the i-Labs laboratory, critical factors affecting precision assembly such as station layout, tooling design and robot programming are discussed. The findings highlight the benefits of robots for non-stop operation, freeing up human operators for higher value tasks despite longer cycle times. In addition, the paper advocates further research into reliable gripping of small components, a current challenge for robotics. The work contributes to open science by sharing partial results and methods that could inform future problem solving in robotic assembly.

The Gulf of Suez is a sedimentary rift-basin with thick evaporites and complex structural settings that presents challenges to achieving quality imaging based on seismic reflection data. Such subsurface settings and the lack of 3D seismic data poses challenges in building reservoir models to guide hydrocarbon exploration and development, especially in southern parts the Gulf of Suez. This study attempts to overcome the challenges of both 2D seismic interpretation and building a static reservoir model of two Miocene reservoir formations, Ras Ghara Field, Southern Gulf of Suez. Integration of well log data analysis of nine wells and regional-tectonics cognizant 2D seismic interpretation of nineteen 2D seismic lines enabled a reliable 3D static reservoir model. The Miocene reservoir characterization reveals heterogeneity in lithofacies distribution, with thick evaporite sequences causing seismic reflection distortions. Significant hydrocarbon accumulations are associated with horst fault blocks. The Miocene reservoirs demonstrate effective porosity of 14-33%, water saturation of 16-65%, and hydrocarbon saturation of 35-84%. Two new prospects are identified based on structure, facies distribution, and petrophysical results, with estimated original oil in place (OOIP) of 2,002,404 stock tank barrels (STB) and 1,175,580 STB for the Kareem Formation, and 6,302,916 STB and 2,841,894 STB for the Rudeis Formation.

Polymer-based (nano)composite foams, especially those having a microcellular structure, containing suitable conductive (nano)fillers, have been shown to act as good shielding materials, hence coming as promising to act as shields in electronic devices, limiting/avoiding electromagnetic interference (EMI) pollution. Nevertheless, due to their high (micro)structural complexity, related to their multiphase nature, there is still a lot of unawareness behind the shielding mechanisms acting in these materials, coming as a necessity to study their microstructure-cellular/porous structure-properties relations, especially in terms of their electrical conductivity and EMI shielding efficiency (EMI SE). To target and control the electrical conductivity through a controlled distribution/dispersion of conductive nanofillers, single or combined (nanohybrids), as there is a direct relation between electrical conductivity and EMI SE, as well as the main EMI shielding mechanisms working on the developed microcellular structure of the foams, which are expected to be absorption-dominated or absorption/multiple reflection-based, are two of the main objectives when combining polymer foaming with the addition of conductive nanofillers. The present review work considers the recent developments and trends on polymer-based foams containing conductive nanofillers, especially carbon-based such as carbon nanotubes or graphene-based materials, as well as similar porous structures created using trending technologies such as 3D printing, for EMI shielding applications. It is divided in different sections, starting with the strategy of microcellular foaming to develop polymer-based foams with enhanced EMI shielding characteristics, especially focusing on technologies and methods using supercritical CO2 (sCO2); continuing with the use of polymer foams as templates to synthesize carbon foams with improved EMI shielding performance for high use temperature applications; the recent strategy of combining different functional (nano)fillers to create hybrid nanofillers/nanohybrids to be used at lower amounts as conductive fillers in polymer foams; the control and selective distribution of the nanofillers in terms of favoring the formation of a more effective conductive network and hence promote the enhancement of the EMI SE; the very recent use of computational approaches to tailor the EMI shielding properties of composite foams; and the very trending possibility of creating cellular components with varied porous structures from these materials using 3D printing; to finish, some future perspectives are discussed.

Single particle analysis with cryogenic electron microscopy (cryo-EM) can determine high resolution structures of macromolecular assemblies. To reconstruct final three-dimension(3D) density map, a reliable initial model is essential and ab-initio reconstruction usually can avoid model bias. The grand challenge for ab-initio reconstruction is to alignment two-dimension(2D) low signal-to-noise ratio(SNR) of particle images with random and unknown parameters. Here we formulate a fast ab initio reconstruction method(named AlignFM) based on Fourier Mellin transform and particle-swarm intelligence optimization(PSO) algorithm. It enables simultaneous 2D alignment and 3D refinement, which can fast generate a reliable 3D map. After experiments on several real datasets. AlignFM shows high performance on fast ab initio reconstruction with a small amount of data.

3D measurement is a high-throughput method that can record a large amount of information. In this study, we have developed new methods that could be used for morphological analysis of plants from the information contained in 3D data. Specifically, we investigated characteristics that can be measured by scale (dimension) and/or visual assessment by humans. The characteristics that can be measured on a scale-related dimension were tested based on the bounding box, convex hull, column solid, and voxel. Furthermore, for characteristics that can be evaluated by visual assessment, we propose a new method using normal vectors and local curvature (LC) data. For these examinations, we used our highly accurate all-around 3D plant modelling system. The correlation coefficients between manual measurements and the scale-related methods were all above 0.9. In particular, the differences in LC calculated from the normal vector data allowed us to visualize and quantify the concavity and convexity of leaves. Furthermore, we also found a difference in the time point at which leaf blistering began to develop among the cultivars. The precise 3D model made it possible to perform quantitative measurements of lettuce size and morphological characteristics. In addition, the newly proposed LC-based analysis method made it possible to quantify the characteristics that rely on visual assessment.

The Selective Paste Intrusion (SPI) method is a layer-by-layer additive manufacturing technique that allows for the production of complex geometries in concrete elements by selectively bonding aggregates with cement paste in a particle bed. To create reinforced concrete, the Wire and Arc Additive Manufacturing (WAAM) process shall be integrated into SPI. This technique allows the production of almost free-formed reinforcement and thus complements the advantage of SPI to produce free-formed structures of almost any geometry. However, integration of WAAM into SPI poses a considerable challenge, as high temperatures are generated during the welding process. These temperatures can negatively affect the rheological properties of the cement paste, in turn the penetration behavior of the paste in the particle bed and, subsequently, the mechanical properties of the hardened concrete. A possible passive cooling strategy is to increase the protruding length of the reinforcement bars out of the particle-bed. This requires that the distance of the print nozzle to the particle bed is as well increased, since it must be possible to move it across the reinforcement. The objective was thus to investigate the effect of that distance on print quality and to quantify a maximum allowable distance for an adequate print quality (for the printer setting used) in terms of shape accuracy and concrete strength. Compressive and flexural strength tests as well as geometrical measurements using a 3D scanning method were performed on specimen, printed with varying print nozzle to particle bed distances. It can be stated that for the used SPI print-heads, nozzle-types and parameter settings, the distance between the nozzle and the particle bed should not exceed 50 mm to ensure sufficient print quality in both shape accuracy and mechanical strength.

The results of studying the effect of particles of few-layer graphene (FLG) synthesized by self-propagating high-temperature synthesis (SHS) on the complex of strength and thermo physical properties of polymer composite products obtained by DLP 3D printing are presented. It has been discovered to achieve an increase in thermo physical and strength parameters of polymers modified by FLG compared with samples made on the unmodified base resin. This result was achieved due to low defectiveness, namely the absence of Stone-Wales defects in the structure of FLG due to the homogeneous distribution of FLG over the volume of the polymer in the form of highly dispersed aggregates. It was possible to increase hardness by 120 %, bending strength by 102 %, Charpy impact strength by 205 %, and thermal conductivity at 25 °C by 572 % at concentrations of few-layer graphene of no more than 2 wt. %.

Single-layer core corrugated sandwich panels generally consist of a corrugated core and two layers of panels, while multi-layer core corrugated sandwich panels are formed by stacking multiple layers of panels with multiple layers of core layers. In this study, integrated multilayer core corrugated sandwich panels with different shapes of corrugated cores (triangular, trapezoidal, and rectangular) and the different number of core layers were fabricated using 3D printing technology, and the mechanical behavior of such multilayer core corrugated sandwich panels under quasi-static three-point bending was investigated using experiments and numerical simulations. The effects of core shape and number of core layers on the bending deformation process, damage mode, load carrying capacity, and bending energy dissipation capacity of multilayer core sandwich panels are discussed. Parametric design of multilayer triangular core corrugated sandwich panels was also carried out by finite element software ABAQUS. It was found that a new multilayer corrugated sandwich panel with a multi-layer core is better than the single core shape multilayer corrugated sandwich panel in terms of bending load capacity, energy dissipation capacity and deformation capacity can be obtained through the combination design of different core shapes.

A refractive lens is one of the simplest, cost-effective and easily available imaging elements. With a spatially incoherent illumination, a refractive lens can faithfully map every object point to an image point in the sensor plane, when the object and image distances satisfy the imaging conditions. However, static imaging is limited to the depth of focus, beyond which the point-to-point mapping can be only obtained by changing either the location of the lens or the imaging sensor. In this study, the depth of focus of a refractive lens in static mode has been expanded using a recently developed computational reconstruction method, Lucy-Richardson-Rosen algorithm (LRRA). The technique consists of three steps. In this first step, the point spread functions (PSFs) were recorded along different depths and stored in the computer as PSF library. In the next step, the object intensity distribution was recorded. The LRRA was then applied to deconvolve the object information from the recorded intensity distributions in the final step. The results of LRRA were compared against two well-known reconstruction methods namely Lucy-Richardson algorithm and non-linear reconstruction.

Additive manufacturing (3D printing) and computer-aided design (CAD) still have limited up-take in biomedical and bioengineering research and education, despite the significant potential of these technologies. The utility of organ-scale 3D-printed models of living structures is widely appreciated, while the workflows for microscopy data translation into tactile-accessible replicas are not well developed yet. Here, we demonstrate an accessible and reproducible CAD-based methodology for generating 3D-printed scalable models of human cells cultured in vitro and imaged using conventional scanning confocal microscopy and fused deposition modelling (FDM) 3D printing. We termed this technology CiTo-3DP (Cells-in-Touch for 3D Printing). As a proof-of-concept, we created CiTo-3DP models of human pancreatic cancer cells and healthy dermal fibroblasts by using selectively stained nuclei and the cytoskeleton components (f-actin and α-smooth muscle actin). The production of dismountable sets of cellular components was al-so shown. The CiTo-3DP approach can be adapted to comprehensively present various cell types, subcellular structures and extracellular matrices. We envisage that the resulting CAD and 3D printed models could be used for further applications, including but not limited to in silico simulations for biology, medicine, pharmacological research, tissue engineering, morphometrical analysis, multiphysics modelling, education, rehabilitation of visually impaired people, and integration into virtual reality.

The synergic features and enhancing strategies for various photopolymerization systems are reviewed by kinetic schemes and the associated measurements. The important topics include: (i) photo crosslinking of corneas for the treatmnet of corneal deseases using UVA-light (365 nm) light and riboflavin as the photosensitizer; (ii) synergic effects by a dual-function enhancer in a 3-initiator system; (iii) synergic effects by a 3-initiator C/B/A system, having an electron-transfer and oxygen-mediated energy-transfer pathways; (iv) copper-complex (G1) photoredox catalyst in G1/Iod/NVK systems for free radiical (FRP) and cationic photopolymeriation (CP); (v) radical-mediated thiol-ene (TE) photopolymerizations; (vi) superbase photogenerator based-catalyzed thiol−acrylate Michael (TM) addition reaction; and the combined system of TE and TM usinghual wavelength; (vii) dual-wavelength (UV and blue) controlled photopolymerization confinement (PC); (viii) dual-wavelength (UV and red) selectively controlled 3D printing; and (ix) 3-wavelength selectively controlled in 3D printing and additive manufacturing (AM). With minimum mathematics, we present ( for the first time), the synergic features and enhancing strategies for various systems of multi-commponents, initiators, monomers, and under one- two- and there-wavelength light. Therefore, this Review provides not only the bridging between modeling and measurements, but also guidances for further experimantal stuides and new applications in 3D printings and additive manufacturing (AM), based on the innovative concepts (kinetics/schemes).

Accurate localization of road agents is the basis of intelligent transportation systems, which is still difficult to achieve for GNSS positioning in urban areas due to the signal interferences from buildings. Various collaborative positioning techniques are recently developed to improve the positioning performance by the aid from neighboring agents. However, it is still challenging to study their performances comprehensively. The GNSS measurement error behavior is complicated in urban areas and unable to be represented by naive models. On the other hand, real experiment requiring numbers of devices is hard to be conducted, especially for a large-scale test. Therefore, a GNSS realistic urban measurement simulator is developed to provide measurements for collaborative positioning studies. The proposed simulator employs a ray-tracing technique searching for all possible interferences in the urban area. Then, it categorizes them into direct, reflected, diffracted, and multipath signal to simulate the pseudorange, carrier-phase, 〖C/N〗_0, and Doppler shift measurements correspondingly. The performance of the proposed simulator is validated through real experimental comparisons with different scenarios. The proposed simulator is also applied with different positioning algorithms, which verifies it is sophisticated enough for the collaborative positioning studies in the urban area.

To enable purposeful design and implementation of automated concrete technologies, precise assessment and prediction of the complex material flow at various stages of the process chain are necessary. This paper investigates the intermediate stage of the extrusion and deposition processes in extrusion-based 3D-concrete-printing, using a numerical model based on the Particle Finite Element Method (PFEM). In PFEM, due to the Lagrangian description of motion, remeshing algorithms and the alpha shape method are used to track the free surface during large deformation scenarios. The Bingham constitutive model was used for describing the rheological behaviour of fresh concrete. This model is validated by comparing the numerically predicted layer geometries with those obtained from laboratory 3D printing experiments. Extensive parametric studies were then conducted using the numerical simulation, delineating the influence of process and material parameters on the layer geometries, the dynamic surface forces generated under the extrusion nozzle and the inter-layer interactions.

Histone Lysine Specific Demethylase 1 (LSD1) is overexpressed in many cancers and become a new target for anticancer drugs. In recent years, the small molecule inhibitors with various structures targeting LSD1 have been reported. Here we report the binding interaction modes of a series of thieno[3,2-b]pyrrole-5-carboxamides LSD1 inhibitors using molecular docking, three dimensional quantitative structure-activity relationship (3D-QSAR). Comparative molecular field analysis (CoMFA q²=0.783, r²=0.944, r²_pred=0.851) and Comparative molecular similarity indices analysis (CoMSIA q²=0.728, r²=0.982, r²_pred=0.814) were used to establish 3D-QSAR models, which had good verification and prediction capabilities. Based on the contour maps and the information of molecular docking, 8 novel small molecules were designed in silico, among which compounds D4, D5 and D8 with high predictive activity were subjected to further molecular dynamics simulations (MD), and their possible binding modes were explored. It was found that Asn535 plays a crucial role in stabilizing the inhibitors. Furthermore, the ADME and bioavailability prediction for D4, D5 and D8 were carried out. The results would provide valuable guidance for designing new reversible LSD1 inhibitors in the future.

In this study, the field measurement-based validation of a novel sediment transport calculation method is presented. River sections with complex bed topography and inhomogeneous bed material composition highlight the need for an improved sediment transport calculation method. The complexity of the morphodynamic features can result in the simultaneous appearance of the gravel and finer sand dominated sediment transport (e.g. parallel bed armoring and siltation) at different regions within a shorter river reach. For the improvement purpose of sediment transport calculation in such complex river beds, a novel sediment transport method was elaborated. The base concept of it is the combined use of two already existing empirical sediment transport models. The method was already validated against laboratory measurements. The major goal of this study is the verification of the novel method with a real river case study. The combining of the two sediment transport models is based on the implementation of a recently presented classification method of the locally dominant sediment transport nature (gravel or sand transport dominates). The results are compared with measured bed change maps. The verification clearly refers to the meaningful improvement in the sediment transport calculation by the novel manner in case of spatially varying bed content.

The subject of this paper is to analyse the Math Principia of Economic 3D Black Holes in Roegenian economics. This idea is totally new in the related literature, excepting our papers. In details, we study two special problems: (i) math origin of economic 3D black holes, (ii) entropy and internal political stability depending on national income and the total investment, for economic RN 3D black hole. To solve these problems, it was necessary to jump from macroeconomic side to microeconomic side (a substantial approach so different), to complete the thermodynamics-economics dictionary with new entities, to introduce the flow between two macroeconomic systems, to study the Schwarzschild type metric properties on an economic 4D system, together with Rindler coordinates, Einstein 4D PDEs, and economic RN 3D black hole. In addition, we introduce some economic Ricci type flows or waves, for further research.

Global wind observations are fundamental for studying weather and climate dynamics. Most wind measurements come from atmospheric motion vectors (AMVs) by tracking the displacement of cloud or water vapor features. These AMVs generally rely on thermal infrared (IR) techniques for their height assignments, which are subject to large uncertainties in the presence of weak or reversed vertical temperature gradients around the planetary boundary layer (PBL) and with tropopause folding. Stereo imaging can overcome the height assignment problem using geometric parallax for feature height determination. In this study we develop a stereo 3D-Wind algorithm to simultaneously retrieve AMV and height from geostationary (GEO) and low Earth orbit (LEO) satellite imagery and apply it to collocated Geostationary Operational Environmental Satellite (GOES) and Multi-angle Imaging SpectroRadiometer (MISR) imagery. The new algorithm improves AMV and height relative to products from GOES or MISR alone, with an estimated accuracy of <0.5 m/s in AMV and <200 m in height with 2.2 km sampling. The algorithm can be generalized to other LEO-GEO or GEO-GEO combinations for greater spatiotemporal coverage. The technique demonstrated with MISR and GOES has important implications for future high-quality AMV observations, for which a low-cost constellation of CubeSats can play a vital role.

Abstract: We have filled a 24 mm diameter glass sphere with a transparent polymer-gel that is radio-fluorogenic, i.e. it becomes (permanently) fluorescent when irradiated, with an intensity proportional to the local dose deposited. The gel consists of >99.9% tertiary-butyl acrylate (TBA) pre-polymerized to ~15% conversion, and ~100 ppm maleimido-pyrene (MPy). Its dimensions and physical properties are close to those of the vitreous body of the human eye. We have irradiated the gel with a 3 mm diameter, 200 kVp X-ray beam with a dose rate of ~1 Gy/min. A 3D (video) view of the beam within the gel has been constructed from tomographic images obtained by scanning the sample through a thin sheet of UV light. To minimize optical artifacts, the cell was immersed in a square tank containing a refractive-index-matching medium. The 20%-80% penumbra of the beam was determined to be ~0.4 mm. The research was a preparatory investigation of the possibility of using the method to monitor the millimetre diameter proton pencil beams used in ocular radiotherapy.

In this paper the authors describe the architecture of a multidisciplinary data acquisition and visualization platform devoted to the management of coastal environments. The platform integrates heterogeneous data acquisition sub-systems that can be roughly divided in two main categories: remote sensing systems and in-situ sensing systems. Remote sensing solutions include aerial and underwater remote data acquisition while in-situ sensing solutions include the use of RFID tracers, Wireless Sensor Networks and imaging techniques. All the data collected by these subsystems are stored, integrated and fused on a single platform that is also in charge of data visualization. This last task is carried out according to the paradigm of Augmented Virtuality which foresees the augmentation of a virtually reconstructed environment with data collected in the real world. The described solution proposes a novel holistic approach where different disciplines concur, with different data acquisition techniques, to a large scale definition of coastal dynamics, in order to better describe and face the coastal erosion phenomenon. The overall framework has been conceived by the so-called Team COSTE, a joint research team between the Universities of Pisa, Siena and Florence.

In this paper, a new millimeter wave 3D imaging radar is proposed. The user just needs to move the radar along a circular track, a high resolution 3D imaging can be generated. The proposed radar uses the movement of itself to synthesize a large aperture in both the azimuth and elevation directions. It can utilize inverse Radon transform to resolve 3D imaging. To improve the sensing result, compressed sensing approach is further investigated. The simulation and experimental result further illustrated the design. Because a single transceiver circuit is needed, a light, affordable and high resolution 3D mmWave imaging radar is illustrated in the paper.

As an important civil and military infrastructure, airport runway pavement is faced up with threats from cluster munitions, since it is vulnerable to projectile impact with internal explosion. Aiming at the damage assessment of island airport runway pavement under impact, this work dealt with discrete modeling of rigid projectile penetration into concrete pavement and calcareous sand subgrade multi-layer structure. First, Discrete Element Method (DEM) is introduced to model concrete and calcareous sand granular material features like cohesive fracture and strain hardening due to compression, with mesoscale constitutive laws governing the normal and shear interactions between adjacent particles. Second, sequent DEM simulations of uniaxial and triaxial compression were performed to calibrate the DEM parameters for pavement concrete as well as subgrade calcareous sand. Piror to multi-layer structure investigations, penetration into sole concrete or calcareous sand is validated in terms of projectile deceleration and depth of penetration (DOP) with relative error

Heusler compounds and alloys represent a rapidly expanding family of materials that exhibit novel properties of significant interest for advanced technological applications. Electronic band structure calculations play a pivotal role in advancing research in this area. In a recent publication [Özdoğan, K.; Galanakis, I. . Crystals 2024, 14, 693], we explored the properties of a new class of Heusler compounds based on Li, referred to as "p0-d Semi-Heusler Compounds." In this study, we take the research a step further by focusing on "d0-d Semi-Heusler Compounds," with the chemical formula KZ(Ga, Ge, As, or Se), where Z represents a transition metal. Our investigation centers on the structural, electronic, and magnetic properties of these compounds, particularly in relation to the three possible C1b structures. Most of these compounds are found to be magnetic and, notably, several among them exhibit half-metallicity making them appealing for applications in spintronics. Our findings provide a foundation for future experimental research on these materials.

Many natural signals exhibit a quasi-periodic behavior and are conveniently modeled as a combination of several harmonic sinusoids whose relative frequencies, magnitudes and phases vary with time. The waveform shape of those signals reflects important physical phenomena underlying their generation, which requires that those parameters be accurately estimated and modeled. In the literature, accurate phase estimation and modeling has received much less research effort than frequency estimation, or magnitude estimation. First, this paper addresses accurate DFT-based phase estimation of individual sinusoids in six scenarios involving two DFT-based filter banks and three different windows. It is shown that bias in phase estimation is less than 1E-3 radians when the SNR is equal to or larger than 2.5 dB. Taking as a reference the Cramér-Rao Lower Bound, it is shown that one particular window offers a performance of practical interest by approximating better the CRLB when signal conditions are favorable, and by minimizing the performance deviation when signal conditions are adverse. Second, this paper explains how a shift-invariant phase-related feature can be devised that characterizes harmonic phase structure, which motivates a signal processing paradigm that greatly simplifies parametric modeling, transformation and synthesis of harmonics signals, in addition to facilitating the understanding and reverse engineering of the phasegram. Theory and results are discussed in a reproducible perspective using dedicated experiments that are supported with code allowing not only to replicate figures and results in this paper, but also to expand research.

Half-metallic semi-Heusler compounds are currently at the forefront of scientific research due to their potential applications in spintronic devices. Unlike other semi-Heuslers, the p0(d0)-d compounds do not appear to crystallize in the typical variant of the C1b structure. We investigate this phenomenon in the p0-d Heusler compounds LiYGa and LiYGe, where Y varies between Ca and Zn, using first-principles ab-initio electronic band structure calculations. We examine the electronic and magnetic properties of these compounds in relation to the three possible C1b structures. Notably, LiVGa, LiVGe, LiMnGa, and LiCrGe are half-metallic ferromagnets across all three variations of the C1b lattice structure. Our findings will serve as a foundation for future experimental studies on these compounds.

The characteristics of tight sandstone, such as small pores, complex pore structures, low permeability, and low porosity, make it difficult to accurately characterize its pore structure. This represents a major challenge in the exploration and development of tight sandstone oil and gas reservoirs. This article conducts a simulation study on the impact of characteristic parameters such as pore size, coordination number, pore-throat ratio, and wettability on microscopic remaining oil after polymer flooding, thereby quantifying the types of remaining oil.

Pyrocumulonimbus (pyroCb) thunderclouds, produced from extreme bushfires, can initiate frequent cloud-to-ground (CG) lightning strikes containing extended continuing currents. This, in turn, can ignite new spotfires and inflict massive harm on the environment and infrastructures. This study presents a 3D numerical thundercloud model for estimating the lightning of different types and its striking zone for the conceptual tripole thundercloud structure which is theorized to elucidate the lightning phenomenon in pyroCb storms. More emphasis is given to the lower positive charge structure thundercloud to thoroughly examine various electrical parameters including the longitudinal electric field, electric potential, and surface charge density. The simulation outcomes on pyroCb thunderclouds with a tripole structure confirm the presence of negative longitudinal electric field initiation at the cloud’s lower region. This initiation is accompanied by enhancing the lower positive charge region, resulting in an overall positive electric potential increase. Consequently, negative surface charge density appears underneath the pyroCb thundercloud which has the potential to induce positive cloud-to-ground (+CG) lightning flashes. The suggested model would establish the basis for identifying the potential area impacted by lightning and could also be expanded to analyze the dangerous conditions that may arise in wind energy farms or power substations in times of severe pyroCb events.

Metal-organic frameworks (MOFs) have been subject of extensive scientific investigation in the last three decades and, currently, are one of the type of compounds most studied to be potentially applied in a wide range of distinct catalytic processes. Pristine MOF compounds provide several intriguing benefits for catalytic applications, including high interior surface areas and densities of active sites, allowing high catalytic reaction rates per volume, post-synthesis modified with com-plementary catalytic groups, enabling multiple functional groups to catalyze the reaction. Most of large-scale catalytic applications, including those in fuel processing, gas emission reduction and chemical synthesis, nevertheless the pristine MOFs often reveal limited stabilities and opportuni-ties for regeneration at high temperatures. As a result, the real applications of MOFs in these tech-nologies are likely to be constrained, and their controlled thermal modification aiming the prepa-ration of MOF-derivative compounds has been applied to induce crystalline structural changes and increase their structural stability, enhancing its potential applicability in more severe catalytic processes. Recent advances concerning the use of this strategy to boost the catalytic potential of the MOF-derivative compounds are outlined in this short-review article.

The maintenance of traditional agricultural practices in protected small islands is closely linked to the preservation of the land, the protection of natural resources, and the conservation of local traditions. For this purpose, the Tuscan Archipelago National Park promoted the census of ancient horticultural varieties preserved by some farmers on the island of Elba. The survey revealed a deep-rooted historical, cultural, social, and economic link between this germplasm and the island’s territory. A scientific characterization of the landrace under ethnobotanical, morphological, and genetic aspects was carried out. Among these local varieties, two landraces of the Brassica species and three landraces of the Phaseolus species were identified and analyzed in this study. To ascertain their distinguishability and uniqueness, similar varieties were also identified based on morpho-physiological characteristics or territorial proximity and compared with the Elban landraces. Morpho-phenological data were collected, and molecular analyses were carried out using Simple Sequence Repeats (SSR) markers. Ten different SSR loci were considered for the Phaseolus species and nine for the Brassica species. The Tuscan Archipelago landraces showed a high level of internal variability but were clearly distinct from each other and from the analyzed varieties, as shown by AMOVA (Analysis of Molecular Variance). Their distinctness was further highlighted by the UPGMA dendrogram obtained from the genetic distance matrix. The same results were confirmed by Principal Coordinate Analysis (PCoA). This study confirms the peculiarity of the Elban landraces, their biodiversity is a heritage to be safeguarded, which can also be used in future breeding programs. These ancient Elban landraces were allocated to local farmers (most were young farmers) to protect them from extinction and to promote more resilient varieties cultivation compared to commercial hybrids widely spread in the area. Local farmhouses also play a strategic role in safeguarding the germplasm and dissemination of sustainable agricultural practices. There is high demand for ancient Elban landraces, this has led to the development of a new local economy balanced between agricultural tradition and innovation.

The PAX8/PPARγ rearrangement, producing the PAX8–PPARγ fusion protein (PPFP), is thought to play an essential role in the oncogenesis of thyroid follicular tumors. To identify PPFP-targeted drug candidates and establish an early standard of care for thyroid tumors, we performed ensemble docking-based compound screening. Specifically, we investigated which pocket structure should be adopted to search for a promising ligand compound for the PPFP; the position of the ligand binding pocket on the PPARγ side of the PPFP is common to that of PPARγ; however, the shape is slightly different between them due to environmental factors. We developed a method for selecting a PPFP structure with a relevant pocket and high prediction accuracy for ligand binding. This method was validated using PPARγ, whose structure and activity values are known for many compounds. Then, we performed docking calculations to PPFP for 97 drug or drug-like compounds with a thiazolidine backbone, which is one of the characteristics of ligands that bind well to PPARγ, registered in the DrugBank database. Furthermore, the binding affinities of promising ligand candidates were estimated more reliably using the molecular mechanics-Poisson–Boltzmann surface area method. Thus, we propose promising drug candidates for the PPFP with a thiazolidine backbone.

Few studies have examined the dietary protein intake and sources in combination with the longitudinal changes in brain structure markers. Our study aimed to examine the association between dietary protein intake and different sources of dietary protein with the longitudinal rate of change in brain structural markers. A total of 2723 and 2679 participants from the UK Biobank were included in the analysis. The relative and absolute amounts of dietary protein intake were calculated through a 24-hour dietary recall questionnaire. The longitudinal change rates of brain structural biomarkers were computed using two waves of brain imaging data. We utilized multiple linear regression to examine the association between dietary protein and different sources and the longitudinal changes in brain structural biomarkers. Restrictive cubic splines were used to explore nonlinear relationships, and stratified and sensitivity analyses were conducted. Increasing the proportion of animal protein in dietary protein intake is associated with a slower reduction in the total hippocampus volume (THV, β: -0.02524, P&lt;0.05), left hippocampus volume (LHV, β: -0.02435, P&lt;0.01) and right hippocampus volume (RHV, β: -0.02544, P&lt;0.05).Higher intake of animal protein relative to plant protein is linked to a lower atrophy rate in THV (β: -0.01249, P&lt;0.05) and LHV (β: -0.01173, P&lt;0.05) and RHV (β: -0.01193, P&lt;0.05). Individuals with higher intake of seafood exhibit lower longitudinal rate of change in HV compared to those with no consume (THV, β: -0.004514; P&lt;0.05; RHV, β: -0.005527, P&lt;0.05). In subgroup and sensitivity analyses, there was not a significantly alteration. A moderate increase in the intake and proportion of animal protein in the diet, especially from seafood, is associated with a lower longitudinal change rate in hippocampus volume.

The review explores the therapeutic potential of mangrove plants as sources of bioactive compounds, particularly focusing on their anti-inflammatory properties. Mangroves, found in tropical and sub-tropical tidal coasts, exhibit unique ecological and biological activities. The review compiles and examines 136 research findings published between 1982 and 2018, with 41 studies specifically addressing the anti-inflammatory properties of mangroves in Indian coastal regions, including the Andaman and Nicobar Islands. It summarizes the chemical structures, molecular weights, formulas, solvents, and biological activities of these mangroves, as reported by various researchers over time. The data underscore the significant potential of tropical Indian mangroves in anti-inflammatory applications. However, a notable research gap exists regarding the extraction of bioactive compounds from mangrove species in the Andaman and Nicobar Islands compared to other regions such as Gujarat, Maharashtra, Goa, Karnataka, Kerala, Tamil Nadu, Andhra Pradesh, Odisha, West Bengal, and Puducherry. Overall, the compilation provides valuable insights into mangrove-based studies for drug discovery research, emphasizing the need for further exploration and exploitation of these natural resources.

. In this work, two types of nanoporous alumina membranes were prepared using different acids and were tested. Structural features of the samples were investigated by scanning electron spectroscopy and further by different types of fractal dimension estimation methods. Transmission and scattering of accelerated He+ ions were studied in experiments on ion irradiation of dielectric channels based on porous alumina. Ion accelerator was used as a source of the He+ beam with an energy of 1.7 MeV. A scattering of ions was studied by Rutherford backscattering spectrometry. Helium transition through nanoporous alumina at various angles between the normal to the sample and the beam direction were observed. It is shown that the porous structure of anodic aluminum oxide is excellent as a dielectric matrix of nanocapillaries. Owing to the small angle scattering, it allows the transportation of the accelerated charged particles through the dielectric capillaries, and, as a result, localization of high energy ion irradiation effects. Additionally, according to the transmission UV-Vis spectra the energy gaps of samples obtained were calculated.

Sub-micro dislocation cellular structures formed during rapid solidification break the strength-ductility trade-off in laser powder bed fusion (LPBF)-processed 316L stainless steel through high-density dislocations and segregated elements or precipitates at the cellular boundaries. The high-density dislocation entangled at the cellular boundary accommodates solidification strains among the cellular structures and cooling stresses through elastoplastic deformation. Columnar grains with cellular structures typically form along the direction of thermal flux. However, the ultra-low misorientations between the adjacent cellular structures and their interactions with the cellular boundary formation remain unclear. In this study, we revealed the ultra-low misorientations between the cellular structures in LPBF-processed 316L stainless steel using conventional electron backscatter diffraction (EBSD), transmission Kikuchi diffraction (TKD), and transmission electron microscopy (TEM). The conventional EBSD and TKD analysis results could provide the misorientation angles smaller than 2° while the resolution mainly depends on the specimen quality and scanning step size, and so on. TEM technique with higher spatial resolution provides accurate information between adjacent dislocation cells with misorientation angles smaller than 1°. This study presents that TEM method is the better and more precise analysis method of the misorientation measurement of the cellular structures and provides insights into measuring the small misorientation angles between adjacent dislocation cells and nanograins in nanostructured-metals and alloys with ultrafine-grained microstructures.

The quality prediction of quaternary structure models of a protein complex, in the absence of its true structure, is known as the Estimation of Model Accuracy (EMA). EMA is useful for ranking predicted protein complex structures and using them appropriately in biomedical research, such as protein-protein interaction studies, protein design, and drug discovery. With the advent of more accurate protein complex (multimer) prediction tools, such as AlphaFold2-Multimer and ESMFold, the estimation of the accuracy of protein complex structures has attracted increasing attention. Many deep learning methods have been developed to tackle this problem; however, there is a noticeable absence of a comprehensive overview of these methods to facilitate future development. Addressing this gap, we present a review of deep learning EMA methods for protein complex structures developed in the past several years, analyzing their methodologies and impacts. We also provide a prospective summary of some potential new developments for further improving the accuracy of the EMA methods.

We review time expansion wave theory and refine our model showing it to accurately match observed cosmological luminosity data. The theory augments general relativity to create a container within which quantum effects can be explained by treating time as an artefact of a fourth spatial dimension that we observe as the expansion of the universe. This leads us to explain mass creation, the speed of light limit, gravity, black holes without singularities and other macroscopic effects. Our model leads to an expansion velocity of 6.87 0.36 × 106 ms-1, which results in a Hubble expansion rate constant of 71.3 3.7 km/s/Mpc. Because of the finite window of time in which we exist, an extra a degree of freedom is available leading to interesting interpretations at the subatomic level. At this size range, then a spin is allowed within the time dimension explaining why wave particle duality occurs and explains the electromagnetic force and other quantum mechanical properties. It provides a solution to the double slit conundrum and can explain how quantum entangled partners can behave in a quantum way and pass seemingly time-defying information. The potential quantitative origin of the fine structure constant which governs the size of the electromagnetic force is also strongly indicated by this theory.

Based on acoustic fluid elements, dynamic analysis was performed on liquid sloshing modes and liquid-filled containers considering the fluid-structure interaction (FSI) effect. The liquid sloshing modes in two-dimensional (2D) and three-dimensional (3D) containers were analyzed, and the results were compared with liquid sloshing modes measured in tests and theoretically calculated modes. This thus verifies correctness of the simulation method based on acoustic fluid elements. Cylindrical liquid-filled containers with different water levels were subjected to modal analysis and dynamic and time-historical analysis. Results show that the finite element analysis (FEA) based on acoustic fluid elements can accurately simulate liquid sloshing modes in liquid-filled containers and vibration characteristics of these containers with different liquid levels. The vibration frequency of liquid-filled containers declines obviously with rising liquid level. The liquid level significantly affects distributions of the maximum displacement, maximum acceleration, and maximum von Mises stress on the sidewall of liquid-filled containers. Numerical simulations based on acoustic fluid elements provides an effective and reliable method for dynamic analysis of liquid-filled containers considering the FSI effect.

This paper explores the interactions of dynamic dark energy with other components of the cosmos, such as dark matter and baryonic matter, and its wide-ranging implications in cosmology. By investigating the interplay between dynamic dark energy and the universe's large-scale structure, we aim to provide a deeper understanding of cosmic evolution and the behavior of dark energy in different cosmological epochs. We also examine the potential of dynamic dark energy to offer novel insights into long-standing cosmological puzzles and their impact on the formation and evolution of cosmic structures.

A single type I RC (Fe-S type, ferredoxin reducing) is found in several of the phyla of anoxygenic phototrophic bacteria. They include the heliobacteria (HB), the green sulfur bacteria (GSB) and the chloroacidobacteria (CAB), for which high-resolution homodimeric RC-PS structures have recently appeared [1-4]. The 2.2-Å Xray structure of the RC-PS of Heliomicrobium modesticaldum [1] revealed that the core PshA apoprotein (PshA1 and PshA2 homodimeric pair) exhibits a structurally conserved PSI arrangement comprised of five C-terminal transmembrane helices (TMHs) forming the RC domain and six N-terminal TMHs coordinating the light-harvesting (LH) pigments. The Hm. modesticaldum structure lacked quinones, indicating that electrons were transferred directly from the A0 (81-OH-chlorophyl (Chl) a) primary acceptor to the FX [4Fe4S] component, serving as the terminal RC acceptor. A pair of additional TMHs designated as Psh X were found, that function as a low-energy antennae. The 2.5Å resolution cryo-electron microscopy (cryo-EM) structure for the RC-PS of the GSB Chlorobaculum tepidum [2] included two Fenna-Matthews-Olson protein (FMO) antennae, which transfer excitations from the chlorosomes to the RC-PS (PscA1 and PscA2) core. Two cytochromes c (PscC) molecules were revealed, which act in series as electron donors to the photooxidized RC BChl a’ special pair, as well as PscB, housing the [4Fe-4S] cluster FA and FB, and the associated PscD protein [3]. Although their FMO components were missing from the 2.6-Å cyro-EM structure of the Zn-BChl a’ special pair containing RC-PS of Chloroacidobacterium thermophilum [4], a unique architecture was revealed that consisted of seven additional subunits including PscZ in place of PscD, the PscX and PscY cytochrome c serial electron donors and four low mol. wt. subunits of unknown function. Overall, these diverse structures have revealed that: (i) the HB RC-PS is the simplest light-energy transducing complex yet isolated, and represents the closest known homolog to a common homodimeric RC-PS ancestor; (ii) the symmetrically localized Ca2+binding sites found in each of the Type I homodimeric RC-PSs likely gave rise to the analogously positioned Mn4CaO5 cluster of the PSII RC and the TyrZ RC donor site; (iii) a close relationship between the GSB RC-PS and Chl protein (CP)43 and CP47 of PSII was demonstrated by the strongly conserved locations of their LH-(B)Chls; (iv) LH-BChls of the GSB-RC-PS are also localized in the conserved RC-associated positions of the PSII ChlZ-D1 and ChlZ-D2 sites; (v) glycosylated carotenoids of the GSB RC-PS are located in the homologous carotenoid-containing positions of PSII, reflecting an O2-tolerance mechanism capable of sustaining early stages in the evolution of oxygenic photosynthesis. In addition to the close relationships found between the homodimeric RC-PS and PSII, duplication of the gene encoding the ancestral Type I RC apoprotein, followed by genetic divergence my well account for the appearance of the heterodimeric Type I and Type II RC found in extant oxygenic phototrophs. Accordingly, the long-held view that PSII arose from the anoxygenic Type II RC is now supplanted by the new evidence provided by Type I RC-PS homodimer structures, indicating that the evolutionary origins of anoxygenic Type II RCs along with their distinct antenna rings are likely to have occured later than the events which gave rise to their oxygenic counterparts.

Experimental measurement of porous polypropylene (PP) using the DTC-25 TA laboratory equipment and hot box test has been compared. The thermal conductivity of materials indicates the insulation capability of building materials. Excellent building materials will have a lower thermal conductivities value as well as other building insulator performance metrics. While results show that increasing the volume fraction of fluid in the porous PP has an inverse association with the thermal conductivity of the material as predicted by porous media theories, there is a marked difference in the measured values of the thermal conductivity using the two methods. The thermal conductivity values of porous from DTC-25 and hot box test were 0.21 and 0.0033 W/mK, respectively. The difference in the thermal conductivity values was due to the misapplication of the Fourier’s guarded heat flow model in the DTC-25 device to a convective fluid porous medium material.

In this work, we demonstrate the preparation of easy-to-fabricate nanogranular, strontium ferromolybdate/strontium molybdate core-shell ceramics and examine their properties including tunnel magnetoresistance, magnetic field sensitivity and temperature coefficient of the tunnel magnetoresistance. The tunnel magnetoresistance of nanogranular, strontium ferromolybdate/strontium molybdate core-shell ceramics was modeled yielding values suitable for magnetoresistive sensor application. Such structures possess a narrow peak of magnetic flux sensibility located at about 125 mT. For magnetic flux measurement, single domain granules with superparamagnetic behavior should be applied. The predicted TMR magnetic flux sensitivities for granules with superparamagnetic behavior amount to about 7.7 % per T and 1.5 % per T for granules sizes of 6.8 nm and 4 nm, respectively. A drawback of the tunnel magnetoresistance of such nanogranular core-shell ceramics is the unacceptable large value of the temperature coefficient. Acceptable values, lower than 2 % per K, are obtained only at low temperatures (less than 100 K) or large magnetic flux densities (exceeding 6 T). Therefore, a Wheatstone bridge configuration should be adopted for magnetoresistive sensors design to compensate the effect of temperature.

Cement paste backfill (CPB) is an effective waste management method allowing the storage of fine process tailings into underground mined-out voids. CPB performance generally depends on the sulfur content of the tailings and the type of binder. In recent years, there has been an in-creasing trend on the use of alkali-activated slag (AAS) to improve the performance properties of CPB. This study focuses on the ultrasonic and microstructural investigation of the effect of slag fineness on the mechanical, geochemical and durability properties of CPB made up of AAS (AAS-CPB) over 360 days. In this scope, AAS-CPB samples were prepared at three different fineness (3100-4650-6300 cm2/g). Fineness of slag significantly improved the early age- and long-term strength (~2.3 fold and ~6.6 fold, respectively) of CPB. However, further increase of slag fineness may have adverse effect on CPB microstructure and strength in the long term. Ultrasonic pulse velocity monitoring displayed very high relation with the strength evolution and durability assessment of CPB. Slag fineness at a degree was seen to improve the pore structure evolution of AAS-CPB. Microstructural studies are in good agreement with the geochemical and durability behavior of AAS-CPB. Microstructural and ultrasonic findings suggest that while slag fineness enhances the mechanical properties of AAS-CPB, further increase of the fineness of slag has no additional important technical advantages.

An ultraviolet (UV) nanosecond pulsed laser with a wavelength of 355 nm was applied to anneal amorphous indium-gallium-zinc oxide (a-IGZO) thin-film transistors (TFT) at various laser beam powers ranging from 0 to 280 mW. Laser irradiation was selectively carried out on the a-IGZO channel area using the beam scanning method after the a-IGZO TFT was formed through indium-tin oxide (ITO) electrode patterning and a subsequent lift-off process. After laser annealing, negative shifts in the threshold voltages and enhanced on-currents were observed at laser-beam powers ranging from 54 to 120 mW. No meaningful parameters were investigated for laser beams higher than 200 mW. By extracting the energy band gap and work function of a-IGZO from the transmittance and ultraviolet photoelectron spectroscopy (UPS) results, the ITO electrode/a-IGZO channel energy band structures were established under different laser annealing conditions, and the electron injection mechanism from the ITO to the a-IGZO channel was analyzed and optimized at a laser beam power of 120 mW. The results show that the electrical characteristics of the a-IGZO TFTs can be improved without any heat damage to the substrate because of the selective annealing process.

Single crystals of quaternary adamantine type Cu•GaGeS4 were grown by chemical vapor transport technique using iodine as transport agent. Dark red transparent crystals grew in a temperature gradient of dT = 900–750 °C. Chemical characterization by X-ray fluorescence showed an off-stoichiometric composition of the Cu•GaGeS4 crystals, in particular a slight Ge-deficit. By X-ray diffraction, Cu•GaGeS4 was found to adopt the chalcopyrite-type structure with the space group I-42d. The cation distribution in this structure was analyzed by multiple energy anomalous synchrotron X-ray diffraction and it was found that Cu and vacancies occupy the 4a site, whereas Ga and Ge occupy the 4b site. The band gap energies of several off-stoichiometric Cu•GaGeS4 crystals were determined by UV-Vis spectroscopy and are in the range of 2.1 to 2.4 eV. A non-linear correlation of the band gap energy with the Ge-content of the compound follows the usual bowing behaviour of semiconductor alloys with a bowing parameter of b = 1.45(0.08).

The effects of the solvent used for the active layer materials of an OLED based on TADF emitters plays a fundamental role in solution-deposited devices. This work focuses the effects on the performance of different solvents employed to fabricate a very simple two organic layer OLED based on a green TADF emitter, under the concept of host:guest matrix. From the different results of the main figures of merit, it was possible to conclude that the OLED that used toluene as solvent for the active layer reached a maximum EQE of 14%, almost the maximum already obtained for this emitter in more complex device structures. With the analysis of the charge transport processes, it was possible to establish an explanatory model for the obtained results. Through impedance spectroscopy, additional characterization about the nature of charge transport processes was carried out. With these results, it was possible to corelate the relaxation times, with the electrical properties of the active layer, and infer about the interaction between the electrical charges and the defect levels opening new possibilities to further development in the printed OLEDs.

The subtropical forest soil plays a pivotal role in terrestrial carbon (C) cycling. Although global warming is expected to influence subtropical soil C cycling, a consensus on its impact on soil C dynamics remains elusive. Given the significant response of soil microbial respiration to temperature in subtropical soils, understanding its behavior under varying temperature regimes is critical for predicting soil organic C (SOC) responses to climate warming. We conducted a short-term laboratory soil warming incubation experiment, sampling both warmed and un-warmed soils from a subtropical plantation in southeastern China, incubating them at 20 °C, 30 °C, and 40 °C. Our aim was to study the SOC mineralization response to increasing temperatures. Our findings revealed that the temperature sensitivity (Q10) of SOC mineralization to short-term experimental warming varied between the warmed soil and the un-warmed soil. The Q10 of the un-warmed soil escalated with the temperature treatment (20-30 ℃: 1.31, 30-40℃: 1.63). Conversely, the Q10 of the warmed soil decreased (20-30 ℃:1.57, 30-40 ℃:1.41). Increasing temperature treatments enhanced hydrolytic enzyme activity but decreased soil substrate availability in both un-warmed and warmed soil. The Q10 of un-warmed soil was positively correlated with the response ratio of DOC. Additionally, soil microbial biomass exhibited a significant decline, leading to a reduced total amount of PLFAs and a decreased abundance of bacteria, fungi, and Gram-negative bacteria (GN). The changes in temperature also considerably altered the composition of the warmed soil microbial community. A drop in the microbial quotient coupled with a rise in the metabolic quotient indicated that warming amplified microbial respiration over microbial growth. The differential Q10 of SOC mineralization, in response to temperature across varying soil, can largely be attributed to shifts in soil nutrients, C-degrading enzyme activities, and microbial communities (the ratio of fungal to bacterial PLFAs).

A topic of growing interest in urban remote sensing is the automated extraction of geometrical building information for 3D city modeling. Roof geometry information is useful for applications such as urban planning, solar potential estimation and telecommunication installation planning, and wind flow simulations for pollutant diffusion analysis. Recent research has proven that the advance in remote sensing technologies and deep learning methods offer the prospects of deriving the roof structure information accurately and efficiently. In this study, we propose a Vectorized Roof Extractor- method based on Fully Convolutional Networks (FCNs) and advanced polygonization method to extract roof structure from aerial imagery and a normalized Digital Surface Models (nDSM) in a regularized vector format. The roof structure consists of building outlines, external edges of the building roof, inner rooflines, internal intersections of the main roof planes. The methodology is comprised of segmentation, vectorization and post-processing for outer rooflines, external edges of the building roof, and inner rooflines, and internal intersections of the main roof planes. For the comparison, we adapt the Frame field Learning (FFL) method originally designed to extract building polygons [1]. Our experiments are conducted on a custom data set derived for the city of Enschede, The Netherlands, using aerial imagery, nDSM and manually digitized training polygons. The results show that the proposed Vectorized Roof Extractor outperformed adapted FFL on PoLiS distance with values of 3.5 m and 1.2 m for outlines and inner rooflines, respectively. Furthermore, the model surpassed the adapted FFL on PoLiS-thresholded F-score for outlines and inner rooflines, with 0.31 and 0.57, respectively. The Vectorized Roof Extractor produced adequate visual results, with straighter walls and fewer missed inner roofline detections. It can predict buildings with common walls thanks to skeleton graph computation. To summarize, the proposed method is suitable for urban applications and has the potential to be improved further.

Public health suffers from noxious gas of beached Sargassum algae. Floating barrages containing them at sea will be useful provided efficiently catch them and resist to hydrodynamic pressure. Nowadays design and installation of algae barrages are empiric. Structural break, anchor and mooring chain drifts can arise. We provide a mechanical model to evaluate stresses and loads on a structure made of nets and moorings. Hydrodynamic uncertainties occur through catches, fouling, and a range of sea currents appearing in lagoons or sheltered bays. We consider a nonlinear finite-element model of elastic membrane in large displacements and small strains. We study some forcings fixed a priori on a standard section of barrage. A section 50 m long, 1 m high, with two net-faces is examined at low and moderate current velocities, 0.05 and 0.35 m.s-1, while assuming specific vertical and horizontal catch pressures. A barrage installed in lagoon at Le François on Martinique Island and being observable by satellite imagery could benefit of the computed net and mooring tensions.

Plasminogen (Plg) is the inactive form of plasmin (Plm) that exists in two major glycoforms, referred to as glycoforms I and II (GI and GII). In the circulation, Plg assumes an activation-resistant 'closed' conformation via interdomain interactions and is mediated by the lysine binding site (LBS) on the kringle (KR) domains. These inter-domain interactions can be readily disrupted when Plg binds to lysine/arginine residues on protein targets or free L-lysine and analogues. This causes Plg to convert into an 'open' form which is crucial for activation by host activators. In this study, we investigated how various ligands affect the kinetics of Plg conformational change using small-angle X-ray scattering (SAXS). We began by examining the open and closed conformations of Plg using size-exclusion chromatography (SEC) coupled with SAXS. Next, we developed a high throughput (HTP) 96-well SAXS assay setup. This method enables us to determine the Kopen value, which is used to compare ligands’ effect on Plg conformation directly. Based on our analysis using Plg GII, we have found that the Kopen for ε-aminocaproic acid (EACA) is approximately three times greater than that of Tranexamic acid (TXA), which is widely recognized as a highly effective ligand. We demonstrated further that Plg undergoes a conformational change when it binds to the C-terminal peptides of the inhibitor α2-antiplasmin and receptor Plg‑RKT. Our findings suggest that, besides the C-terminal lysine, internal lysine(s) are also necessary for the formation of open Plg. Finally, we compared the conformational changes of Plg GI and GII directly and found that the closed form of GI, which has an N-linked glycosylation, is less stable. To summarize, we have successfully determined the response of Plg to various ligand/receptor peptides by directly measuring the kinetics of its conformational changes.

Additive manufacturing enables the realization of complex component designs that can not be achieved with conventional processes, such as the integration of lattice structures for weight reduction. To include lattice structures in component designs, an automated algorithm compatible to conventional CAD is required that is able to handle various lattice topologies as well as variable local shape parameters such as strut radii. Furthermore, smooth node transitions are desired since previous studies indicate advantages regarding reduced stress concentrations and the structural response to loadings such as fatigue performance. The surface patch-based algorithm developed in this work is able to solidify given lattice frames to smooth lattice structures without manual construction steps. The algorithm requires only a few seconds of sketching time for each node and favours paralellization. Automated special case workarounds as well as fallback mechanisms are considered for non-standard inputs. It is demonstrated on irregular lattice topologies and applied for the construction of a lattice infill of an aircraft component that was additively manufactured.

Lactic acid bacteria (LAB) have an extracellular proteolytic system that includes a multi-domain, cell envelope protease (CEP) with a subtilisin homologous protease domain. These CEPs have different proteolytic activities despite having similar protein sequences. Structural characterization has previously been limited to CEP homologs of dairy and human derived LAB strains, excluding CEPs of plant derived LAB strains. CEP structures are a challenge to determine experimentally due to their large size and attachment to the cell envelope. This study aims to clarify the prevalence and structural diversity of CEPs by using the structure prediction software AlphaFold 2. Domain boundaries are clarified based on a comparative analysis of 21 three-dimensional structures, revealing novel domain architectures of CEP homologs that are not necessarily restricted to specific LAB species or ecological niches. The C-terminal flanking region of the protease domain is divided into fibronectin type-III-like domains with various structural traits. The analysis also emphasizes the existence of two distinct domains for cell envelope attachment that are preceded by an intrinsically disordered cell wall spanning domain. The domain variants and their combinations provide CEPs with different stability, proteolytic activity and potentially adhesive properties, making CEPs targets for steering proteolytic activity with relevance for both food development and human health.

The high level of noise in helicopter cabins considerably compromises the comfort and safety of the pilot and passengers. To verify the feasibility and effectiveness of microperforated panel composite sound absorption structures for noise suppression in helicopter cabins, simulation and experimental studies were conducted on a model of a light helicopter cabin. First, three microperforated composite sound absorption structures for the helicopter cabin wall panel were designed. Then, a finite element model of the main gear/body acoustic vibration coupling was established to obtain the target frequencies of the microperforated composite sound absorption structures; the acoustic effect was verified by simulation. Finally, a model helicopter cabin equipped with the three microperforated composite sound absorption structures was built, and a cabin noise test was performed. The test results showed that the combined microperforated panel acoustic structure and microperforated panel–porous material composite structure realized an overall cabin sound pressure level attenuation of 8–10 dB, on average, in the wide frequency range of 500–2000 Hz, with an amplitude of more than 20 dB. The microperforated panel–acoustic supermaterial composite structure achieved low-frequency sound absorption in the frequency range of 300–450 Hz. The sound absorption effect reached 50%, and it also exhibited good noise reduction effects in the middle- and high-frequency bands.

Improper lifting measures of long-span spatial steel structures during construction process may delay the construction period and even cause safety accidents. Few studies on long-span spatial steel structures considered time-varying mechanical characteristic during construction process. In order to achieve safe and efficient installation in a long-span spatial steel structure, this research presents a time-varying mechanical analysis of the synchronous and asynchronous integral lifting and a single and interlaced point’s asynchronous integral lifting analysis method of a long-span spatial steel structure. The results showed that in the case of asynchronous lifting of single point, the displacement influence on other members is related to the distance. The closer the distance from the lifting point, the greater the influence. In asynchronous integral lifting, the lifting point with large lifting force is first installed to the specified position, and the lifting point with small lifting force is installed to the specified position.

Bacterial nitroreductase enzymes that convert prodrugs to cytotoxins are valuable tools for creating transgenic targeted ablation models to study cellular function and cell-specific regeneration paradigms. We recently engineered a nitroreductase (“NTR 2.0”) for substantially enhanced reduction of the prodrug metronidazole, which permits faster cell ablation kinetics, cleaner interrogations of cell function, ablation of previously recalcitrant cell types, and extended ablation paradigms useful for modelling chronic diseases. To provide insight into the enhanced enzymatic mechanism of NTR 2.0, we have solved the X-ray crystal structure at 1.85 Angstroms resolution and compared it to the parental enzyme, NfsB from Vibrio vulnificus. We additionally present a survey of reductive activity with eight alternative nitroaromatic substrates, to provide access to alternative ablation prodrugs, and explore applications such as remediation of dinitrotoluene pollutants. The predicted binding modes of four key substrates were investigated using molecular modelling.

The crystal structure of a polymorph of Glycyl-L-alanine HI.H2O was synthesized from chiral cyclic Glycyl-L-alanine dipeptide, known to show molecular flexibility in different environments. The space group is polar (P21) and therefore pyroelectricity and optical second harmonic generation properties are allowed by symmetry. We report a pyroelectric coefficient as high as 45 µC/m2K occurring at 345 K, one order of magnitude smaller than the semi-organic ferroelectric Triglycine Sulphate (TGS) crystal. Furthermore, the polymorph displays a nonlinear optical effective coefficient of 0.14 pm/V, around 14 times smaller than the value from a phase-matched inorganic Barium Borate (BBO) single crystal.

Pairs of pyrrolysyl-tRNA synthetase (PylRS) and tRNAPyl from Methanosarcina mazei and Methanosarcina barkeri are widely used for site-specific incorporations of non-canonical amino acids into proteins (genetic code expansion). Previously, we achieved full productivity of cell-free protein synthesis for bulky non-canonical amino acids, including Ne-((((E)-cyclooct-2-en-1-yl)oxy)carbonyl)-L-lysine (TCO*Lys), by using Methanomethylophilus alvus PylRS with structure-based mutations in and around the amino acid binding pocket (first-layer and second-layer mutations, respectively). Recently, the PylRS•tRNAPyl pair from a methanogenic archaeon ISO4-G1 was used for genetic code expansion. In the present study, we determined the crystal structure of the methanogenic archaeon ISO4-G1 PylRS (ISO4-G1 PylRS) and compared it with those of structure-known PylRSs. Based on the ISO4-G1 PylRS structure, we attempted the site-specific incorporation of Ne-(p-ethynylbenzyloxycarbonyl)-L-lysine (pEtZLys) into proteins, but it was much less efficient than that of TCO*Lys with M. alvus PylRS mutants. Thus, the first-layer mutations (Y125A and M128L) of ISO4-G1 PylRS, with no additional second-layer mutations, increased the protein productivity with pEtZLys up to 578% of that with TCO*Lys, at high enzyme concentrations in the cell-free protein synthesis.

Atmospheric corrosion of aluminum aircraft structures occurs due to numerous reasons. A typical phenomenon leading to corrosion is the deliquescence of contaminants such as salts due to changes in relative humidity (RH) caused by aircraft operation at different altitudes and climate zones. Currently, corrosion of aircrafts is controlled by scheduled inspections. In contrast, the present contribution aims for a continuous monitoring approach by using the acoustic emission (AE) method to detect and further evaluate atmospheric corrosion. The AE method is frequently used for corrosion detection at typically immersion-like conditions or for corrosion types where stress-induced cracking is involved. However, it has not yet been demonstrated for atmospheric corrosion at unloaded aluminum structures. To address this question, the present investigation uses small droplets of a corrosive sodium chloride (NaCl) solution to induce atmospheric corrosion on aluminum alloy AA2024-T351. Operating conditions of an aircraft are simulated by a controlled variation in RH. In addition, videos of the corrosion site are recorded to visually observe the corrosion process. Pitting corrosion is generated and clearly measurable AE signals are detected. An automatic video processing algorithm looking for sudden changes on the corrosion site mainly detects hydrogen bubbles formed when aluminum reacts with aqueous solutions. A clear correlation between the observed pitting corrosion, the AE and the hydrogen bubble activity and the RH, i.e., the electrolyte present at the aluminum surface, is found. Thus, the findings demonstrate the applicability of the AE method for monitoring atmospheric corrosion of aluminum aircraft structures by today’s measurement equipment. Numerous potential effects that can cause measurable AE signals are investigated and discussed. Among these, bubble activity is clearly considered to be the most emissive one.

Intercropping systems can flexibly use resources such as sunlight, heat, water, and nutrients in time and space, improve crop yield and land utilization rates, effectively reduce continuous cropping obstacles and the occurrence of diseases and insect pests, and control the growth of weeds. Thus, intercropping is a safe and efficient ecological planting mode. The legume–cereal intercropping system is the most common planting combination. Legume crops fix nitrogen from the atmosphere through their symbiotic nitrogen fixation abilities, and the fixed nitrogen can be transferred to and utilized by cereal crops in various ways. The symbiotic nitrogen fixation efficiency of legume crops was improved by reducing the inhibition of soil nitrogen on nitrogenase activity through competitive absorption of soil nitrogen. However, the effects of nitrogen transformation and distribution in intercropping systems, and microbial community structure characteristics on nitrogen transfer need to be further explored. In this review, ⅰ) we present the transformation and distribution of nitrogen in the legume–cereal intercropping system; ⅱ) we describe the soil microbial community characteristics in intercropping systems; and ⅲ) we discuss the advantages of using modern biological molecular techniques to study soil microorganisms. We conclude that intercropping can increase the diversity of soil microorganisms, and the interaction between different plants has an important impact on the diversity and composition of the bacterial and fungal communities. The extensive application of modern biological molecular techniques in soil microbial research and the great contribution of intercropping systems to sustainable agriculture are particularly emphasized in this review.

The article analyzes existing materials and structures with quadratic-nonlinear optical properties that can be used to generate a difference frequency in the terahertz and sub-terahertz frequency ranges. The principle of constructing a nonlinear optical-radio converter, based on an optical focon (a focusing cone), is proposed. Based on the assumption that this focon can be implemented from the metal-organic framework (MOF), we propose a technique for modeling its parameters. The mathematical model of the process of propagation and nonlinear interaction of waves inside the focon is based on a simplification of the nonlinear wave equation. Within the framework of the developed model, the following parameters are approximately determined: the 3D gradient of the linear refractive index and the function determining the geometric profile of the focon, which provide a few-mode-based generation of the difference frequency.

Fluorine represents a privileged building block in pharmaceutical chemistry. Diethylaminosulfur-trifluoride (DAST) is a reagent commonly used for replacement of alcoholic hydroxyl groups with fluorine and is also known to catalyze water elimination and cyclic Beckmann-rearrangement type reactions. In this work we aimed to use DAST for diversity-oriented semisynthetic transformation of natural products bearing multiple hydroxyl groups to prepare new bioactive compounds. Four ecdysteroids, including a new constituent of Cyanotis arachnoidea, were selected as starting materials for DAST-catalyzed transformations. The newly prepared compounds represented combinations of various structural changes DAST was known to catalyze, and a unique cyclopropane ring closure that was found for the first time. Several compounds demonstrated in vitro antitumor properties. A new 17-N-acetylecdysteroid (13) exerted potent antiproliferative activity and no cytotoxicity on drug susceptible and multi-drug resistant mouse T-cell lymphoma cells. Further, compound 13 acted in significant synergism with doxorubicin without detectable direct ABCB1 inhibition. Our results demonstrate that DAST is a versatile tool for diversity-oriented synthesis to expand chemical space towards new bioactive compounds.

Ion-exchange membranes (IEMs) are widely used in desalination, waste water treatment, food, energy production and other applications. There is a strong demand for cost-effective IEMs characterized by high selective transport of ions of a certain sign of charge. In this paper, we simulate the experimental results of V. Sarapulova et al. (IJMS 2021) on the modification of an inexpensive anion-exchange membrane (CJMA-7, Hefei Chemjoy Polymer Materials Co. Ltd., China) with a perfluorosulfonated ionomer (PFSI). The modification was made in several stages including keeping the membrane at a low temperature, applying a PFSI solution on its surface, and subsequent drying it at an elevated temperature. We apply the known microheterogeneous model with some new amendments to simulate each stage of the membrane modification. It has been shown that the PFSI film formed on the membrane-substrate does not affect significantly its properties due to the small thickness of the film (4 m) and similar properties of the film and substrate. The main effect is caused by the fact that PFSI material “clogs” the macropores of the CJMA-7 membrane, thereby blocking the transport of coions through the membrane. In this case, the membrane microporous gel phase, which has a high selectivity to counterions, remains the primary pathway for both counterions and coions. Due to the above modification of the CJMA-7 membrane, the coion (Na+) transport number in the membrane equilibrated with 1 M NaCl solution decreased from 0.11 to 0.03. Thus, the modified membrane becomes comparable in its transport characteristics with more expensive IEMs available on the market.

For many decades, X-ray diffraction (XRD) has been used for material characterization. With the recent development in material science understanding and technology, various new materials are being developed, which requires upgrading the existing analytical techniques such that intricate problems can be solved. Although, XRD is a well-established non-destructive technique, it still requires further improvements in its characterization capabilities, especially when dealing with complex mineral structures. The present review conducts comprehensive discussions on atomic crystal structure, XRD principle, its applications, uncertainty during XRD analysis, and required safety precautions, all in one place. It further discusses the future research directions, especially the use of artificial intelligence and machine learning tools for improving the effectiveness and accuracy of XRD technique for mineral characterization. It has been focused that how XRD patterns can be utilized for a thorough understanding of the crystalline structure, size, and orientation, dislocation density, phase identification, quantification, and transformation, information about lattice parameters, residual stress, and strain, and thermal expansion coefficient of materials. All these important discussions on XRD for mineral characterization are compiled in this short yet comprehensive review that would benefit specialists and engineers in the chemical, mining, iron, metallurgy, and steel industries.

Optical properties of the cornea are responsible for correct vision, ultrastructure allows optical transparency and biomechanical properties governs the shape, elasticity or stiffness of the cor-nea affecting ocular integrity and intraocular pressure. Therefore, optical aberrations, corneal transparency, structure and biomechanics play a fundamental role in the optical quality of hu-man vision, ocular health and refractive surgery outcomes. However, the convergence of those properties is not yet reported at macroscopic scale within the hierarchical structure of the cornea. This work explores the relationships between biomechanics, structure and optical properties (corneal aberrations and optical density) at macrostructural level of the cornea through dual Placido-Scheimpflug imaging and air-puff tonometry systems in a healthy young adult popula-tion. Results showed convergence between optical transparency, corneal macrostructure and biomechanics.

Cancer is fundamentally a disease of perturbed genes. Although many mutations can be marked in the genome of a cancer or transformed cell, the initiation and progression were shown to be driven by only a few mutational events viz. driver mutations that progressively govern and execute the functional impacts. The driver mutations are thus believed to dictate and dysregulate the subsequent cellular proliferative function/decisions thereby producing a cancerous state. Therefore, identifying the driver events from the genomic alterations in a patient’s cancer cell gained large attention recently for designing better targeting therapies towards paving way for the precision cancer medicine. With rolling advancements in high-throughput omics technologies, analysis of genetic variations and gene expression profiles for cancer patients has become a routine clinical practice. However, it is anticipated that protein structural alterations resulting from such driver mutations can provide more direct and clinically relevant evidence of disease states than genetic signatures alone. This review comprehensively discusses various aspects and approaches that have been developed for the prediction of cancer drivers using genetic signatures and protein structures, and their potential application in developing precision cancer therapies.Keywords:

The method of doublet frequency distance (DFD-) maps was applied, here, for visualization of DNA sequence structures of yeast chromosomes. The colour scale “rainbow” of the Octave programming tool is well suited for such visualization. The DFD-maps are generated by comparison of the differences in the number of all base doublets in a shifting frame with all other positions of this frame in a regarded DNA sequence section. This procedure can be applied from DNA-sections of between a few hundred bases (bps) up to a complete chromosome with a million or more bps. An orthogonal DFD-map pattern dominates all chromosomes and its parts. It can be interpreted by a large number of successive mutation events during evolution. In contrast, diagonal patterns indicate duplications of sequence sections and multiple tandem repeats. These periodic structures are found in several chromosomes and are more or less regular or noised. The larger tandem repeat in the subtelomeric region of chromosome 12 presents a characteristic example of a nested multiple-repeat structure. Its pattern in the DFD-map illustrates obviously a temporal order of duplication and mutation events leading to a hierarchical sequence architecture.

Magnesium (Mg) is a vital element, which involves in various key cellular processes in plants. Mg transporter (MGT) genes play an important role in magnesium distribution and ionic balance maintenance. Here, MGT family members were identified and characterized in three species of the plant family Malvaceae, including Theobroma cacao, Corchorus capsularis, and Gossypium hirsutum to improve our understanding of their structure, regulatory systems, functions, and possible interactions. We identified 18, 41, and 16 putative non-redundant MGT genes from the genome of T. cacao, G. hirsutum, and C. capsularis, respectively, which were clustered into five groups within maximum likelihood tree. Several segmental/tandem duplication events were determined between MGTs genes. It seems that MGTs were slowly evolving and have been evolved under a purifying selection. Analysis of gene promoter regions showed that MGTs have a high potential to respond to biotic/abiotic stresses as well as hormones. The expression patterns of MGT genes revealed their possible T. cacaorole in response to P. megakarya fungi in T. cacao, whereas MGT genes showed differential expression in various tissues and respond to several abiotic stresses, including cold, salt, drought, and heat stress in G. hirsutum. Besides, the co-expressions network of MGTs indicated that genes involved in auxin responsive, lipid metabolism, cell wall organization, and photoprotection can interact with MGTs.

The open-bundle structure of cytochrome c’ as an unfolding intermediate was determined by small-angle neutron scattering experiment (SANS). The four-α-helix bundle structure of Cyt c’ at neutral pH was transited to an open-bundle structure (at pD ~13), which is a joint-clubs consisting of four clubs (α-helices) connected by short loops. The compactly folded structure of Cyt c’ (radius of gyration, Rg = 18 Å for the Cyt c’ dimer) at neutral or mildly alkaline pD transitioned to a remarkably larger “open-bundle” structure at pD ~13 (Rg = 25 Å for the Cyt c’ monomer). Cyt c’ adopts an unstructured random coil structure at pD = 1.7 (Rg = 25 Å for the Cyt c’ monomer). Numerical partial scattering function analysis (joint-clubs) and ab initio modelling gave structures similar to the “open-bundle”, which retains the α-helices but loses the bundle structure.

The astacin protease Meprin β represents an emerging target for drug development due to its potential involvement in disorders such as acute and chronic kidney injury and fibrosis. Here, we elaborate on the structural basis of inhibition by a specific Meprin β inhibitor. Our analysis of the crystal structure suggests different binding modes of the inhibitor to the active site. This flexibility is caused, at least in part, by movement of the C-terminal region of the protease domain (CTD). The CTD movement narrows the active site cleft upon inhibitor binding. Compared with other astacin proteases, among those the highly homologous isoenzyme Meprin α, differences in the subsites account for the unique selectivity of the inhibitor. Although the inhibitor shows substantial flexibility in the orientation within the active site, the structural data as well as binding analyses including molecular dynamics simulations support a contribution of electrostatic interactions, presumably by arginine residues, to binding and specificity. Collectively, the results presented here and previously support an induced fit and substantial movement of the CTD upon ligand binding and, possibly, during catalysis. To the best of our knowledge, we here present the first structure of a Meprin β holoenzyme containing a zinc ion and a specific inhibitor bound to the active site. The structural data will guide rational drug design and the discovery of highly potent Meprin inhibitors.

This article objectively assesses, the hypothesis of the streamline's shape theory and its formulated equation. The deduction of proof uses algebra rather than first-order partial differential equations to address the specific hypothesis of "Streamline's shape theory" from the fundamental perspective of applied mathematics and scientifically derives mathematical relations of the axioms and corollaries in the field of fluid dynamics. The algebraic methods employed provide progressively more distinct and precise solutions compared to first-order partial differential equations. The foremost objective of this work is to evaluate if the formulations of the streamline's shape theory can have solutions for inviscid-incompressible and viscid-compressible flows of Newtonian fluids and to identify their nature. Secondly, to understand how the topology of the body and the free-stream conditions affect these solutions with due regards to the shape and size of the body interacting with the fluid flow. Finally, to explore the possibility of this theory to develop a CFD solver for streamline simulation to reduce the experimentation in the analysis of flow-structure interactions of Newtonian fluids and also to identify its scope of applications and limitations.

The article presents a new approach to the analysis of the stability of automatic systems with discrete links.In almost all modern automatic control systems, there are links that break signals in time. These are power controlled switches - transistors or thyristors operating in a pulsed mode and digital links in regulators.Time discretization significantly affects the stability of processes in the automatic control system. The theoretical analysis of such systems is rather complicated and requires a significant change in engineering approaches to analysis. In connection with the improvement of digital controllers and a significant increase in their performance, in recent years this problem has practically not been remembered. However, its mathematical "content" has not changed since the 80s of the 20th century, when discreteness began to play a major role among the problems hindering progress in automatic control systems, in terms of the transition to digital systems.In this paper, a new approach is proposed, which consists in interpreting the sampling operation by a link with the proposed frequency characteristic, which determines the suppression of input high-frequency signals. This link greatly simplifies engineering calculations and demonstrates the new capabilities of sampling systems. These possibilities include the rational distribution of digitalization resources - the number of bits and the sampling interval between the regulator channels, depending on the frequency range of the efficiency of these channels. Theoretical statements have been verified and confirmed by simulation. It is shown how this approach makes it possible to formulate new principles of construction of seemingly well-known controllers - PID controllers and variable structure systems (VSS).

The notion that dust might have formed the cosmic microwave background (CMB) has been strongly refuted on the strength of four decades of observation and analysis, in favour of recombination at a redshift z ~ 1080. But tension with the data is growing in several other areas, including measurements of the Hubble constant H(z) and the BAO scale, which directly or indirectly impact the physics at the surface of last scattering (LSS). The R_h=ct universe resolves at least some of this tension. We show in this paper that---if the BAO scale is in fact equal to the acoustic horizon---the redshift of the LSS in this cosmology is z_cmb ~ 16, placing it within the era of Pop III star formation, prior to the epoch of reionization at 15 > z > 6. Quite remarkably, the measured values of z_cmb and H_0 = H(0) in this model are sufficient to argue that the CMB temperature today ought to be ~ 3 K, so H_0 and the baryon to photon ratio are not independent free parameters. This scenario might have resulted from rethermalization of the CMB photons by dust, presumably supplied to the interstellar medium by the ejecta of Pop III stars. Dust rethermalization may therefore yet resurface as a relevant ingredient in the R_h=ct universe. Upcoming high sensitivity instruments should be able to readily distinguish between the recombination and dust scenarios by either (i) detecting recombination lines at z ~ 1080, or (ii) establishing a robust frequency-dependent variation of the CMB power spectrum at the level of ~ 2-4% across the sampled frequency range.

Protein is the proteios building block of life. Evolutionarily, its sequence is not as conserved as its structure, making it more reasonable for protein structure, instead of protein sequence, to be the descriptor of protein function. Yet, in the National Center for Biotechnology Information (NCBI) database, the number of experimentally identified protein sequences is in great excess of that of experimentally determined protein structures inside the almost-half-a-century old Protein Data Bank (PDB). For instance, GPR151 is an proton-sensing G-protein coupled receptor (GPCR) originally identified as homologous to galanin receptors. As of March 19, 2020, GPR151’s structure has not been experimentally determined and deposited in PDB yet. Thus, an ab initio modelling approach was employed here to build a three-dimensional structure of GPR151. Overall, the ab initio GPR151 model presented herein constitutes the first structural hypothesis of GPR151 to be experimentally tested in future with previously published, currently ongoing and future GPR151 studies.

Purpose: To improve numerical simulation of the non-contact tonometry test by using Arbitrary Eulerian-Lagrangian deforming mesh in the coupling between computational fluid dynamics model of an air jet and finite element model of the human eye. Methods: Computational fluid dynamics model simulated impingement of the air puff and consisted of 25920 wedge6 elements and employed Spallart-Allmaras model to simulate capture turbulence of the air jet. The time span of the jet wais 30 ms and maximum Reynolds number

G protein-coupled receptors (GPCRs) are critical drug targets. GPCRs convey signals from the extracellular to the intracellular environment through G proteins. There is evidence that some ligands that bind to the GPCRs activate different downstream signaling pathways. G protein activation or -arrestin biased signaling involves ligands binding to receptors and stabilizing conformations that trigger a specific pathway. Molecular dynamics (MD) simulations are especially valuable for obtaining detailed mechanistic information, including identification of allosteric sites and understanding modulators' interactions between receptors and ligands. Here, we highlight recent simulation studies and methods used to study biased G protein-coupled receptor signaling and their conformational dynamics. We also highlight applications of MD simulations to drug discovery.

A rigorous model for the electron is presented by generalizing the Coulomb's Law or Gauss's Law of electrostatics, using a unified theory of electricity and gravity. The permittivity of the free-space is allowed to be variable, dependent on the energy density associated with the electric field at a given location, employing generalized concepts of gravity and mass/energy density. The electric field becomes a non-linear function of the source charge, where concept of the energy density needs to be properly defined. Stable solutions are derived for a spherically symmetric, surface-charge distribution of an elementary charge. This is implemented by assuming that the gravitational field and its equivalent permittivity function is proportional to the energy density, as a simple first-order approximation, with the constant of proportionality referred to as the Unifield Electro-Gravity (UEG) constant. The stable solution with the lowest mass/energy is assumed to represent a ``static'' electron without any spin. Further, assuming that the mass/energy of a static electron is half of the total mass/energy of an electron including its spin contribution, the required UEG constant is estimated. More fundamentally, the lowest stable mass of a static elementary charged particle, its associated classical radius, and the UEG constant are related to each other by a dimensionless constant, independent of any specific value of the charge or mass of the particle. This dimensionless constant is numerologically found to be closely related to the the fine structure constant. This possible origin of the fine structure constant is further strengthened by applying the proposed theory to successfully model the Casimir effect, from which approximately the same above relationship between the UEG constant, electron's mass and classical radius, and the fine structure constant, emerges.

The synthesis and structure of the 4,4′-dipyridyl N,N′-donor ligand with a central thiazolo[5,4-d]thiazole (tztz) unit, named Dptztz is presented. With the linker Dptztz and isophthalate (benzene-1,3-dicarboxylate, 1,3-BDC²⁻) the mixed-linker, two-dimensional coordination network [Zn(1,3-BDC)Dptztz]·DMF could be obtained (DMF = dimethylformamide), which belongs to the class of coordination polymers with interdigitated structures (CIDs). The incorporated DMF solvent molecules can be removed through solvent exchange and evacuation such that the supramolecular 3D packing of the 2D networks retains porosity for CO₂ adsorption in activated [Zn(1,3-BDC)Dptztz]. The first sorption study of a tztz-functionalized porous metal-organic framework material yields a BET surface of 417 m²/g from CO₂ adsorption. The heat of adsorption for CO₂ exhibits a relative maximum with 27.7 kJ/mol at adsorbed CO₂ of about 4 cm³/g STP which is interpreted as a gate-opening effect.

The detection of dopamine in a highly sensitive and selective manner is crucial for the early diagnosis of a number of neurological diseases/disorders. Here, a report on a new platform for the electrochemical detection of dopamine with a considerable accuracy that comprises a 3D porous graphene oxide (pGO)/gold nanoparticle (GNP)/pGO composite-modified indium tin oxide (ITO) is presented. The pGO was first synthesized and purified by ultrasonication and centrifugation, and it was then further functionalized on the surface of a GNP-immobilized ITO electrode. Remarkably, owing to the synergistic effects of the pGO and GNPs, the 3D pGO-GNP-pGO-modified ITO electrode showed a superior dopamine-detection performance compared with the other pGO- or GNP-modified ITO electrodes. The linear range of the newly developed sensing platform is from 0.1 μM to 30 μM with a limit of detection (LOD) of 1.28 μM, which is more precise than the other previously reported GO-functionalized electrodes. Moreover, the 3D pGO-GNP-pGO-modified ITO electrodes maintained their detection capability even in the presence of several interfering molecules (e.g., ascorbic acid, glucose). The proposed platform of the 3D pGO-GNP-pGO-modified ITO electrode could therefore serve as a competent candidate for the development of a dopamine-sensing platform that is potentially applicable for the early diagnosis of various neurological diseases/disorders.