Browse Articles

Enhancing the stability and catalytic efficiency of alkyl halide dehalogenase through poloxamer temperature-sensitive gel

Dha A, a biocatalyst with pronounced efficacy in the degradation of mustard gas, is constrained by its inherent instability, which impedes its broader application. In this study, we encapsulated Dha A within a poloxamer-based thermosensitive hydrogel, a widely utilized protein carrier, to assess its physicochemical characteristics, catalytic performance, and stability enhancement. The Dha A-loaded thermosensitive gel (Dha A@TSG) exhibited interactions between Dha A and poloxamer molecules via hydrogen bonding, with an optimal gelation temperature of 25°C. This encapsulation strategy significantly enhanced the solubility and catalytic efficiency of the mustard gas mimic, bis(2-chloroethyl) ether, surpassing the performance of the free Dha A solution. At 32°C, the poloxamer molecules within Dha A@TSG formed a tightly packed stereostucture, which substantially improved the storage and thermal stability of Dha A. Collectively, our findings offer valuable technical insights into the stabilization and catalytic efficiency enhancement of Dha A through the employment of poloxamer thermosensitive gels.

Improving esports viewing experience through hierarchical scene detection and tracking

Chemical decomposition in shock-compressed 1,1-diamino-2,2-dinitroethene (FOX-7) single crystals: Time-resolved Raman spectroscopy

Understanding the evolution of chemical decomposition—at the molecular level—in shock-compressed insensitive high explosive (IHE) single crystals is an important need. Toward this goal, time-resolved Raman spectra were measured in 1,1-diamino-2,2-dinitroethene (FOX-7) single crystals shock compressed to stresses above 20 GPa. At 22 GPa and higher stresses, the Raman peak intensities were significantly reduced, showing the onset and extent of chemical changes. At 33 GPa, no Raman peaks were observed, suggesting complete decomposition of FOX-7. The 22 GPa onset from Raman data is in marked contrast to the much higher (32 GPa) onset determined previously from wave profile measurements—showing the significantly greater sensitivity of Raman measurements for gaining insight into shock-induced molecular-level changes in IHE single crystals. The close match between the complete loss of Raman peaks at 33 GPa and the 32 GPa reaction threshold determined from continuum data makes a good case that the two results are related and they reflect significant energy release due to decomposition.

Exploration of deep operator networks for predicting the piezoionic effect

The piezoionic effect holds significant promise for revolutionizing biomedical electronics and ionic skins. However, modeling this multiphysics phenomenon remains challenging due to its high complexity and computational limitations. To address this problem, this study pioneers the application of deep operator networks to effectively model the time-dependent piezoionic effect. By leveraging a data-driven approach, our model significantly reduces computational time compared to traditional finite element analysis (FEA). In particular, we trained a DeepONet using a comprehensive dataset generated through FEA calibrated to experimental data. Through rigorous testing with step responses, slow-changing forces, and dynamic-changing forces, we show that the model captures the intricate temporal dynamics of the piezoionic effect in both the horizontal and vertical planes. This capability offers a powerful tool for real-time analysis of piezoionic phenomena, contributing to simplifying the design of tactile interfaces and potentially complementing existing tactile imaging technologies.

The InterModel Vigorish (IMV) as a flexible and portable approach for quantifying predictive accuracy with binary outcomes

Understanding the “fit” of models designed to predict binary outcomes has been a long-standing problem across the social sciences. We propose a flexible, portable, and intuitive metric for quantifying the change in accuracy between two predictive systems in the case of a binary outcome: the InterModel Vigorish (IMV). The IMV is based on an analogy to weighted coins, well-characterized physical systems with tractable probabilities. The IMV is always a statement about the change in fit relative to some baseline model—which can be as simple as the prevalence—whereas other metrics are stand-alone measures that need to be further manipulated to yield indices related to differences in fit across models. Moreover, the IMV is consistently interpretable independent of baseline prevalence. We contrast this metric with alternatives in numerous simulations. The IMV is more sensitive to estimation error than many alternatives and also shows distinctive sensitivity to prevalence. We consider its performance using examples spanning the social and natural sciences. The IMV allows for precise answers to questions about changes in model fit in a variety of settings in a manner that will be useful for furthering research and the understanding of social outcomes.

Automated classification of tertiary lymphoid structures in colorectal cancer using TLS-PAT artificial intelligence tool

Abstract Colorectal cancer (CRC) ranks as the third most common and second deadliest cancer worldwide. The immune system, particularly tertiary lymphoid structures (TLS), significantly influences CRC progression and prognosis. TLS maturation, especially in the presence of germinal centers, correlates with improved patient outcomes; however, consistent and objective TLS assessment is hindered by varying histological definitions and limitations of traditional staining methods. This study involved 656 patients with colorectal adenocarcinoma from CHU Brest, France. We employed dual immunohistochemistry staining for CD21 and CD23 to classify TLS maturation stages in whole-slide images and implemented a fivefold cross-validation. Using ResNet50 and Vision Transformer models, we compared various aggregation methods, architectures, and pretraining techniques. Our automated system, TLS-PAT, achieved high accuracy (0.845) and robustness (kappa = 0.761) in classifying TLS maturation, particularly with the Vision Transformer pretrained on ImageNet using Max Confidence aggregation. This AI-driven approach offers a standardized method for automated TLS classification, complementing existing detection techniques. Our open-source tools are designed for easy integration with current methods, paving the way for further research in external datasets and other cancer types.

Metal contacts and Schottky barriers at <i>β</i>-Ga2O3 interfaces: High-throughput-assisted first-principles calculations

The interfaces formed between metallic electrodes and β-Ga2O3 are crucial components of β-Ga2O3-based electronic and optoelectronic devices. While there have been a few studies on the electrical properties of metal/β-Ga2O3 interfaces, they have been limited to those with a single facet of β-Ga2O3 or a few metals. Here, nine metal/β-Ga2O3 interfaces with the minimum mismatch and interface area are screened from thousands of candidates using the high-throughput interface prediction and generation scheme automatically. The metal contact characteristics of these interfaces are systematically investigated through first-principles calculations. Our calculations demonstrate that the calculated Schottky barrier heights (SBHs) of the metal/β-Ga2O3 interfaces are in accordance with the available experimental results. Among them, Al/β-Ga2O3 (100), Ti/β-Ga2O3 (100), Ni/β-Ga2O3 (100), and Co/β-Ga2O3(2¯01) have relatively low n-type SBHs and high electron transfer efficiency, showing the promise of Al, Ti, Ni, and Co as an ohmic electrode. More importantly, we also obtained several atomic structures of metal/β-Ga2O3 interfaces with promising contact properties, which have not been reported theoretically and experimentally before. These findings lay the groundwork for the rational selection of metal electrode materials and the optimization of device performance in β-Ga2O3 power devices.

Local structural dynamics and vibrational energy transfer in an angiotensin receptor-neprilysin inhibitor by ultrafast 2D IR spectroscopy

As a novel drug-drug cocrystal, sacubitril allisartan calcium (S086) has demonstrated significant efficacy in the treatment of hypertension and heart failure. S086 has two crystalline forms (α and ξ) with the same molecular composition, but only the crystal structure of the latter has been disclosed. Using the carboxylic group (COO−) and the amide group (CONH) as structural probes, the core structures and local dynamics of the Ca2+ coordination complex in the unit cell of the two cocrystals were examined by ultrafast two-dimensional infrared (2D IR) spectroscopy. A notable variation in the molar ratio of bidentate to bridging binding types of COO− groups that bind to Ca2+ was first identified between the two crystal forms by linear IR spectroscopy. This variation is accompanied by greater local structural rigidity of the α-crystal compared to that of the ξ-crystal, as evidenced by a greater residual amplitude in the spectral diffusion dynamics extracted from the time-dependent 2D IR spectroscopy. Vibrational energy transfer between the bidentate and tridentate COO− groups in the α-crystal was found to be faster than that in the ξ-crystal, suggesting shorter intermolecular distances between EXP3174 and sacubitril in the former. These findings provide dynamical structural parameters that help to understand the stability and releasing mechanisms of the drug molecules.

Impact of maternal body mass index on pregnancy outcomes following frozen embryo transfer: A systematic review and meta-analysis

Objective There is still a significant gap in understanding how maternal body mass index (BMI) impacts outcomes of pregnancy after frozen embryo transfer (FET). This review aims to evaluate the effects of various BMI categories on clinical pregnancy and live birth rates in women undergoing FET. Methods PubMed, Scopus, Embase, and Web of Science databases were searched for studies, published up to March, 2024, using the keywords “obesity”, “overweight”, “obese”, “maternal body mass index,” “pregnancy outcomes,” “frozen embryo transfer,”. Eligible studies were selected based on predefined inclusion criteria, statistical analysis was performed using a random-effects model, and ther results were presented as odds ratios (OR) with 95% confidence intervals (CI). Results A total of 17 studies were included in the meta-analysis. Pooled findings indicate significantly reduced live birth rate in underweight (OR 0.93; 95% CI: 0.89, 0.98) and obese (OR 0.85; 95% CI: 0.77, 0.93) women but not in those who were overweight (OR 0.96; 95% CI: 0.92, 1.00), compared to those with normal BMI. Further, only those women who were underweight (OR 0.91; 95% CI: 0.85, 0.97) had reduced odds of clinical pregnancy rate but not those who were overweight (OR 0.99; 95% CI: 0.94, 1.05) or obese (OR 0.92; 95% CI: 0.82, 1.03). Conclusion Maternal BMI impacts pregnancy outcomes after frozen embryo transfer, with underweight and obese women having lower live birth rates and only underweight women showing reduced clinical pregnancy rates compared to those with normal BMI. These findings underscore the importance of addressing BMI in women undergoing FET to improve pregnancy outcomes.

Intratracheal Candida administration induced lung dysbiosis, activated neutrophils, and worsened lung hemorrhage in pristane-induced lupus mice

Quest for amorphous superconductors of Bi–Sb alloys by irradiation with swift heavy ions

Crystalline Bi100−xSbx alloys are known as the first discovered topological insulators, as well as for their promising thermoelectric properties, while their amorphous counterparts exhibit superconductivity (Tc &amp;gt; 6 K). However, their strong tendency to crystallize has hindered both the study and practical applications of amorphous Bi and Bi–Sb alloys. To explore the possibility of obtaining amorphous superconducting phases and enhancing thermoelectric properties, we investigated ion-beam irradiation as a method to induce amorphization in Bi100−xSbx alloys. We report irradiation experiments on pure Bi and Bi100−xSbx using bismuth and iodine ions (tens of MeV), generating an estimated vacancy damage of 40%–80%. Structural characterization and electrical resistivity measurements (2–300 K) revealed that, while amorphization and superconductivity were not achieved, melt-spun samples exhibited an order of magnitude higher conductivity than thermally evaporated ones. Moreover, ion-induced disorder further improved electrical conductivity, particularly in Bi90Sb10, highlighting its potential for thermoelectric applications.

Adaptive kink filtration: Achieving asymptotic size-independence of path integral simulations utilizing the locality of interactions

Recent method developments involving path integral simulations have come a long way in making these techniques practical for studying condensed phase non-equilibrium phenomena. One of the main difficulties that still needs to be surmounted is the scaling of the algorithms with the system dimensionality. The majority of recent techniques have only changed the order of this scaling (going from exponential to possibly a very high-ordered polynomial) and not eased the dependence on the system size. In this current work, we introduce an adaptive kink filtration technique for the path generation approach that leverages the locality of the interactions present in the system and the consequent sparsity of the propagator matrix to remove the asymptotic size dependence of the simulations for the propagation of reduced density matrices. This enables the simulation of larger systems at a significantly reduced cost. This technique can be used for simulation of both non-equilibrium dynamics and equilibrium correlation functions and is demonstrated here using examples from both. We show that the cost becomes constant with the dimensionality of the system. The only place where a system size-dependence still remains is the calculation of the dynamical maps or propagators, which are important for the transfer tensor method. The cost of calculating this solvent-renormalized propagator is the same as the cost of propagating all the elements of the reduced density matrix, which scales as the square of the size. This adaptive kink-filtration technique promises to be instrumental in extending the affordability of path integral simulations for very large systems.

Relationship between adherence to the mediterranean food pattern and food self-efficacy of higher education students in Portugal: A cross-sectional study

When students begin their academic life, they are subject to psychological, environmental, and economic changes, which may have implications for their dietary habits. This study aims to assess the relationship between adherence to the Mediterranean food pattern (MFP), nutritional status, and food self-efficacy among a sample of higher education students in Portugal. This cross-sectional study was conducted between May and June 2023, through an online questionnaire. A total of 114 students from public and private higher education participated in this study, predominantly female (68.7%) with a median age of 23 (20; 27) years. It was found that higher body mass index (BMI), older age (p &gt; 0.003; r: 0.273), and greater adherence to the MFP were associated with higher food self-efficacy (p &gt; 0.003; r: 0.273). No correlations were found between the other variables. When feeling stressed, students tend to consume more sweets, fast food, and fewer fruits and vegetables. Based on the correlations between BMI, adherence to the MFP, perceived stress, and food self-efficacy, it can be concluded that higher BMI, older age, and greater adherence to the MFP are associated with higher food self-efficacy. These results can be explored for future dietary interventions in this population group.

The complete mitogenome of Amazonian Brachyplatystoma filamentosum and the evolutionary history of body size in the order Siluriformes

Inhomogeneous magnetoelectric structures

Many studies have been devoted to the magnetoelectric (ME) effect in connection with its possible use in the creation of new promising electronic devices. Special attention is paid to the analysis of the ME structure, which mainly determines the properties of a new ME device. At the same time, in practice, experimental studies of inhomogeneous ME structures often prevail and the theoretical calculation of which, as a rule, is quite complex. The authors consider the calculation of inhomogeneous ME structures in the longitudinal and bending modes in this paper. It is of practical interest to take into account the inhomogeneities associated with the location of the electrodes and the different lengths of the piezoelectric and magnetostrictive components of the ME structure. The results obtained showed that the excess of the magnetic component length determines the value of the converse ME coefficient, and in the case of using a symmetric structure to create low-frequency ME antennas, the optimal value of the excess parameter is 1.4–2.5. In the opposite case, reducing the length of the magnetic component by 25% in order to connect the electrodes to the asymmetric structure leads to a significant decrease in the ME voltage coefficient to 50%. At the same time, the use of variable-size electrodes for an asymmetric structure in the bending mode indicates the possibility of a significant increase in the ME voltage coefficient. A comparison of theoretical and experimental results is carried out.

Intrinsic hydrophobicity of IDP-based biomolecular condensates drives their partial drying on membrane surfaces

The localization of biomolecular condensates to intracellular membrane surfaces has emerged as an important feature of sub-cellular organization. In this work, we study the wetting behavior of biomolecular condensates on various substrates. We use confocal microscopy to measure the contact angles of model condensates formed by intrinsically disordered protein Ddx4N. We show the importance of taking optical aberrations into account, as these impact apparent contact angle measurements. Ddx4N condensates are seen to partially dry (contact angles above 90°) a model membrane, with little dependence on the magnitude of charge on, or tyrosine content of, Ddx4N. Further contact angle measurements on surfaces of varying hydrophilicity reveal a preference of Ddx4N condensates for hydrophobic surfaces, suggesting an intrinsic repulsion between protein condensates and hydrophilic membrane surfaces. This observation is in line with previous studies relating protein adsorption to surface hydrophilicity. Our work advances the understanding of the molecular details governing the localization of biomolecular condensates.

Sustainable Smart Irrigation System (SIS) using solar PV with rainwater harvesting technique for indoor plants

The project aims to develop a sustainable smart irrigation system (SIS) for the indoor plant irrigation by integrating photovoltaic (PV), internet of things (IoT), and rainwater harvesting techniques. The addressed problem involves the inconsistency and tediousness of manual watering, emphasizing the need for a sustainable design for a SIS. The IoT system consists of soil moisture sensor with GSM module powered by PV and an algorithm was developed to adjust irrigation schedules based on soil moisture data. The objectives of this project are to design and optimize the PV-powered irrigation system and implement an Arduino-enabled automatic system with SMS-triggered functionality. The methodology involves system modelling for water requirements and sizing of PV, battery, pump, and MPPT based on the load demand. The rainwater harvesting structure designed ensures water sustainability for plants’ irrigation. The system is then implemented using moisture and ultrasonic sensors managed by Arduino Uno embedded system. The electrical performance of the PV was analyzed on both cloudy and moderately luminous days, with irradiance ranging from 250.4 to 667.8 and 285.5 to 928 W/m2, respectively. The average output voltage and current of the battery were observed to be 13.04 V and 0.37 A (cloudy), and 13.45 V and 0.47 A (moderate) days, respectively. The rainwater collection test revealed more than 36 L in the tank after one week, indicating it could sustain watering the three plants for 72 days. Based on the analysis, the project can save 14.97 kgCO2 emissions per year compared to the current emissions released into the environment. The overall cost of the system is approximately RM670 (US$139.50). The SIS aligns with SDG 7, promoting affordable and integrates with 12th Malaysia Plan for more efficient and environmentally friendly agricultural and water management practices.

Energy dependence of the response of X-ray multimeter for radiation qualities in mammography

Abstract Ensuring comprehensive quality control of breast imaging systems involving ionizing radiation like mammography and tomosynthesis is crucial for high diagnostic confidence and maintaining an acceptable patient dose. This requires accurate dosimetric measurements, including air kerma, half-value layer (HVL), and tube voltage as key quantities. Ionization chambers or semiconductor-based X-ray multimeters (XMMs) are used to measure these parameters, with XMMs also displaying tube voltage in one exposure in addition to numerous other parameters. To correct for the influence of slight changes in the X-ray spectra on the response of XMMs, dedicated algorithms are implemented in the XMMs’ software. They often require manual selection of anode/filter combinations prior the measurements. However, to ensure comparability, consistency, and traceability, measurement equipment must be calibrated for each specific measurement quantity. National dosimetry laboratories may have limited options for calibration, and errors can occur if the wrong combination is selected in the XMM software. This study investigates the hypothesis that the selection of the anode/filter combination in XMM software influences the readings. The primary objective is to evaluate the impact of different anode/filter combinations selected in the software on the measurement of air kerma, half-value layer (HVL), and tube voltage. Additionally, the study assesses the feasibility of performing quality assurance for XMMs using a limited range of anode/filter combinations. The readings of eight commercially available XMMs for air kerma rate, HVL and tube voltage were compared with the reference values realized in the IAEA secondary standards dosimetry laboratory for five anode/filter combinations and tube voltages ranging from 25 to 35 kV. The deviation of XMMs readings with different selections of anode/filter combinations in the software was studied. The maximum deviation when anode/filter combination selected in the XMM software matched the anode/filter combination of the X-ray beam was 19% for air kerma, 9% for tube voltage and 10% for HVL. When the selected anode/filter combination set differed from the one used, maximum deviation increased up to 31% for air kerma, 44% for tube voltage and 45% for HVL. Appropriate selection of the anode/filter combination in the XMM software is crucial for obtaining reliable measurement results. Interpolation of calibration coefficients between different radiation qualities and selections is not recommended.

Introduction to neuromorphic functions of memristors: The inductive nature of synapse potentiation

Memristors are key elements for building synapses and neurons in advanced neuromorphic computation. Memristors are made with a wide range of material technologies, but they share some basic functionalities to reproduce biological functions such as synapse plasticity for dynamic information processing. Here, we explain the basic neuromorphic functions of memristors, and we show that the main memristor functionalities can be obtained with a combination of ordinary two-contact circuit elements: inductors, capacitors, resistors, and rectifiers. The measured IV characteristics of the circuit yield clockwise and counterclockwise loops, which are like those obtained from memristors. The inductor is responsible for the set of resistive switching, while the capacitor produces a reset cycle. By combining inductive and capacitive properties with gating variables represented by diodes, we can construct the full potentiation and depression responses of a synapse against applied trains of voltage pulses of different polarities. These results facilitate identifying the central dynamical characteristic required in the investigation of synaptic memristors.

Analysis of macroscopic cracks in triple cation perovskite films fabricated by the anisole antisolvent method

The most efficient perovskite solar cells (PSCs) are currently developed using antisolvent-based fabrication technology. Despite extensive analysis of various aspects of the antisolvent method—such as the type of antisolvent, dropping time, and precursor compatibility—some antisolvents still produce uneven film surface morphology on centimeter-scale substrates. The decoupling of the relationship between local structural characteristics, such as grain boundaries and defects, and the optoelectronic performance of PSCs is currently one of the most highly regarded research issues in the field. In this study, we utilized high-resolution white light interferometry to characterize the morphological distributions of perovskite films from the center to edge, using anisole as an example of the antisolvent. We observed that macro cracks at the center of the film typically exhibit dense ridge morphology, while cracks toward the edges display a concave morphology. We analyze the stress mechanism by using EDS mapping and AFM in detail, attributing this phenomenon to the competitive attachment of 2D islands and boundaries for adatoms, which are influenced by changes in grain size. The devices at different locations were fabricated and their performance analyzed. Our findings indicate that these protruding cracks do not significantly affect the current and voltage of the photovoltaic device; however, concave cracks lead to a decrease in the device fill factor. We attribute this decrease to enhanced carrier recombination at the interface due to this morphology. This study provides valuable insights into the formation of perovskite film morphology under antisolvent treatment and the relationship between film local morphology and PSCs performance.