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Ligand-decorated metal surfaces play a pivotal role in various areas of chemistry, particularly in selective catalysis. Molecular dynamics simulations at the molecular mechanics level of theory are best adapted to gain complementary insights to experiments regarding the structure and dynamics of such organic films. However, standard force fields tend to capture only weak physisorption interactions. This is inadequate for ligands that are strongly adsorbed such as carboxylates on metal surfaces. To address this limitation, we employ the Gaussian Lennard-Jones (GLJ) potential, which incorporates an attractive Gaussian potential between the surface and ligand atoms. Here, we develop this approach for the interaction between cobalt surfaces and carboxylate ligands. The accuracy of the GLJ approach is validated through the analysis of the interaction of oxygen with two distinct cobalt surfaces. The accuracy of this method reaches a root mean square deviation (RMSD) of about 3 kcal/mol across all probed configurations, which corresponds to a percentage error of roughly 4%. Application of the GLJ force field to the dynamics of the organic layer on these surfaces reveals how the ligand concentration influences the film order, and highlights differing mobility in the x and y directions, attributable to surface corrugation on Co(11 2 ̄ 0). GLJ is versatile, suitable for a broad range of metal/ligand systems, and can, subsequently, be utilized to study the organic film on the adsorption/desorption of reactants and products during a catalytic process. [ABSTRACT FROM AUTHOR]

Computational simulation of biomolecules can provide important insights into protein design, protein-ligand binding interactions, and ab initio biomolecular folding, among other applications. Accurate treatment of the solvent environment is essential in such applications, but the use of explicit solvents can add considerable cost. Implicit treatment of solvent effects using a dielectric continuum model is an attractive alternative to explicit solvation since it is able to describe solvation effects without the inclusion of solvent degrees of freedom. Previously, we described the development and parameterization of implicit solvent models for small molecules. Here, we extend the parameterization of the generalized Kirkwood (GK) implicit solvent model for use with biomolecules described by the AMOEBA force field via the addition of corrections to the calculation of effective radii that account for interstitial spaces that arise within biomolecules. These include element-specific pairwise descreening scale factors, a short-range neck contribution to describe the solvent-excluded space between pairs of nearby atoms, and finally tanh-based rescaling of the overall descreening integral. We then apply the AMOEBA/GK implicit solvent to a set of ten proteins and achieve an average coordinate root mean square deviation for the experimental structures of 2.0 Å across 500 ns simulations. Overall, the continued development of implicit solvent models will help facilitate the simulation of biomolecules on mechanistically relevant timescales. [ABSTRACT FROM AUTHOR]

We present a new program implementation of the Gaussian process regression adaptive density-guided approach [Schmitz et al., J. Chem. Phys. 153, 064105 (2020)] for automatic and cost-efficient potential energy surface construction in the MidasCpp program. A number of technical and methodological improvements made allowed us to extend this approach toward calculations of larger molecular systems than those previously accessible and maintain the very high accuracy of constructed potential energy surfaces. On the methodological side, improvements were made by using a Δ-learning approach, predicting the difference against a fully harmonic potential, and employing a computationally more efficient hyperparameter optimization procedure. We demonstrate the performance of this method on a test set of molecules of growing size and show that up to 80% of single point calculations could be avoided, introducing a root mean square deviation in fundamental excitations of about 3 cm−1. A much higher accuracy with errors below 1 cm−1 could be achieved with tighter convergence thresholds still reducing the number of single point computations by up to 68%. We further support our findings with a detailed analysis of wall times measured while employing different electronic structure methods. Our results demonstrate that GPR-ADGA is an effective tool, which could be applied for cost-efficient calculations of potential energy surfaces suitable for highly accurate vibrational spectra simulations. [ABSTRACT FROM AUTHOR]

As in the case of a free particle, the initial growth of a broad (relative to lattice spacing) wavepacket placed on an ordered lattice is slow (its time derivative has zero initial slope), and the spread (root mean square displacement) becomes linear in t at a long time. On a disordered lattice, the growth is inhibited for a long time (Anderson localization). We consider site disorder with nearest-neighbor hopping on one- and two-dimensional systems and show via numerical simulations supported by the analytical study that the short time growth of the particle distribution is faster on the disordered lattice than on the ordered one. Such faster spread takes place on time and length scales that may be relevant to the exciton motion in disordered systems. [ABSTRACT FROM AUTHOR]

In situ wave observations are essential for implementing coastal management strategies, designing coastal and offshore structures and understanding many processes related to sedimentology and marine biology. Despite their importance, these observations are rather scarce in the coastal areas of southeastern South America. Moreover, the existing observations are discontinuous, with several gaps and no simultaneity. Today, global wave models have improved their performance by providing reliable wave parameters with high resolution and coverage even at near‐shore areas. In this work, wave parameters from five global models were compared with significant wave heights (HS), peak periods (T) and propagation direction at nine sites located at the Southwestern South Atlantic Ocean. The global products used were WAVERYS (Global Reanalysis Wav 001 032), IOWAGA (WAVEWATCH III Hindcast – WW3 – Global grid – CFSR), ERA5 (ECMWF reanalysis), NOAA WW3 – 30‐year Hindcast Phase 2 and NCEP/EMC Operational global wave model GFS – Wave. Mean arithmetic error (Bias), root mean square deviation, scatter index and the Pearson linear correlation coefficient (r) were assessed at each location where wave observations were available. The best agreements for HS were obtained at the deepest sites located farther from the coast. Lower statistical metrics were achieved at coastal sites where the bathymetry is roughly represented by the global models. The calculated correlation coefficients were found to be lower for T than for HS. Overall, T was slightly underestimated by global models. Wave propagation directions were excellently represented by global models at offshore sites. The WAVERYS model is the global product that best represents the wave parameters in the study area, probably due to its higher spatial resolution (0.2°) and more realistic atmospheric forcing (ERA5). In addition, it satisfactorily represents the temporal variability of HS in open water as well as swell characteristics at the outer the Río de la Plata. [ABSTRACT FROM AUTHOR]

In this study, we introduce an optimization method for high-speed gear trimming in electric vehicles, focusing on variations in input torque and speed. This approach is designed to aid in vibration suppression in electric vehicle gears. We initially use Tooth Contact Analysis (TCA) and Loaded Tooth Contact Analysis (LTCA) to investigate meshing point localization, considering changes in gear tooth surface and deformations due to load. Based on impact mechanics theory, we then derive a formula for the maximum impact force. A 12-degree-of-freedom bending-torsion-axis coupled dynamic model for the helical gear drive in the gearbox's input stage is developed using the centralized mass method, allowing for an extensive examination of high-speed gear vibration characteristics. Through a genetic algorithm, we optimize the tooth profile and tooth flank parabolic modification coefficients, resulting in optimal vibration-suppressing tooth surfaces. Experimental results under various input torques and speeds demonstrate that the overall vibration amplitude is stable and lower than that of conventional gear shaping methods. Specifically, the root mean square of vibration acceleration along the meshing line under different conditions is 58.02 m/s2 and 20.33 m/s2, respectively. The vibration acceleration in the direction of the meshing line is 20.33 m/s2 and 20.02 m/s2 under varying torques and speeds, with 20.33 m/s2 being the lowest. Furthermore, the average magnitude of the meshing impact force is significantly reduced to 5015.2. This high-speed gear reshaping method not only enhances gear dynamics and reliability by considering changes in input torque and speed but also effectively reduces vibration in electric vehicle gear systems. The study provides valuable insights and methodologies for the design and optimization of electric vehicle gears, focusing on comprehensive improvement in dynamic performance. [ABSTRACT FROM AUTHOR]

Heart rate variability (HRV) is a frequently used indicator of autonomic responses to various stimuli in horses. This study aimed to investigate HRV variables in horses undergoing cold (n = 25) or hot (n = 26) shoeing. Multiple HRV variables were measured and compared between horses undergoing cold and hot shoeing, including the time domain, frequency domain, and nonlinear variables pre-shoeing, during shoeing, and at 30-minute intervals for 120 minutes post-shoeing. The shoeing method interacted with time to change the HRV variables standard deviation of RR intervals (SDNN), root mean square of successive RR interval differences (RMSSD), very-low-frequency band, low-frequency band (LF), the LF to high-frequency band ratio, respiratory rate, total power, standard deviation perpendicular to the line of identity (SD1), and standard deviation along the line of identity (SD2). SDNN, RMSSD, and total power only increased 30 minutes after hot shoeing (all p < 0.05). Triangular interpolation of normal-to-normal intervals (TINN) and the HRV triangular index increased during and up to 120 minutes after hot shoeing (p < 0.05–0.001). TINN increased only during cold shoeing (p < 0.05). LF increased 30 and 60 minutes after hot shoeing (both p < 0.05). SD1 and SD2 also increased 30 minutes after hot shoeing (both p < 0.05). SDNN, TINN, HRV triangular index, LF, total power, and SD2 were higher in hot-shoed than cold-shoed horses throughout the 120 minutes post-shoeing. Differences in HRV were found, indicating increased sympathovagal activity in hot shoed horses compared to cold shoed horses. [ABSTRACT FROM AUTHOR]

CHB converters have been intensively considered for various applications. However, a reliability issue has emerged due to the higher number of power devices, particularly power semiconductor devices and capacitors, which have been identified as major sources of failure. Although continuous efforts have been made to enhance the reliability of power semiconductors through methods such as active thermal control, there is a noticeable absence of discussion regarding the reliability of capacitors. This is significant since capacitors are the components most prone to failure in power converters. In this study, the root mean square (RMS) current of the DC-link capacitor in a CHB converter is derived when applying thermally compensated discontinuous modulation for power semiconductors. To validate the obtained findings, the derived equations are experimentally tested using a proof-of-concept setup. [ABSTRACT FROM AUTHOR]

Ictal and interictal activity within the autonomic nervous system is characterized by a sympathetic overshoot in people with epilepsy. This autonomic dysfunction is assumed to be driven by alterations in the central autonomic network. In this study, exercise-induced changes of the interrelation of central and peripheral autonomic activity in patients with epilepsy was assessed. 21 patients with epilepsy (16 seizure-free), and 21 healthy matched controls performed an exhaustive bicycle ergometer test. Immediately before and after the exercise test, resting state electroencephalography measurements (Brain Products GmbH, 128-channel actiCHamp) of 5 min were carried out to investigate functional connectivity assessed by phase locking value in source space for whole brain, central autonomic network and visual network. Additionally, 1-lead ECG (Brain products GmbH) was performed to analyze parasympathetic (root mean square of successive differences (RMSSD) of the heart rate variability) and sympathetic activity (electrodermal activity (meanEDA)). MeanEDA increased (p < 0.001) and RMSSD decreased (p < 0.001) from pre to post-exercise in both groups. Correlation coefficients of meanEDA and central autonomic network functional connectivity differed significantly between the groups (p = 0.004) after exercise. Both patients with epilepsy and normal control subjects revealed the expected physiological peripheral autonomic responses to acute exhaustive exercise, but alterations of the correlation between central autonomic and peripheral sympathetic activity may indicate a different sympathetic reactivity after exercise in patients with epilepsy. The clinical relevance of this finding and its modulators (seizures, anti-seizure medication, etc.) still needs to be elucidated. [ABSTRACT FROM AUTHOR]

Although cardiac autonomic markers (CAMs) are commonly used to assess cardiac reinnervation in heart-transplant patients, their relationship to the degree of sympathetic and vagal cardiac reinnervation is not well understood yet. To study this relationship, we applied a mathematical model of the cardiovascular system and its autonomic control. By simulating varying levels of sympathetic and vagal efferent sinoatrial reinnervation, we analyzed the induced changes in CAMs including resting heart rate (HR), bradycardic and tachycardic HR response to Valsalva maneuver, root mean square of successive differences between normal heartbeats (RMSSD), low-frequency (LF), high-frequency (HF), and total spectral power (TSP). For assessment of vagal cardiac reinnervation levels >20%, resting HR (ρ = 0.99, p < 0.05), RMSSD (ρ = 0.97, p < 0.05), and TSP (ρ = 0.96, p < 0.05) may be equally suitable as HF-power (ρ = 0.97, p < 0.05). To assess sympathetic reinnervation, LF/HF ratio (ρ = 0.87, p < 0.05) and tachycardic response to Valsalva maneuver (ρ = 0.9, p < 0.05) may be more suitable than LF-power (ρ = 0.77, p < 0.05). Our model reports mechanistic relationships between CAMs and levels of efferent autonomic sinoatrial reinnervation. The results indicate differences in the suitability of these markers to assess vagal and sympathetic reinnervation. Although our analysis is purely conceptual, the developed model can help to gain important insights into the genesis of CAMs and their relationship to efferent sinoatrial reinnervation and, thus, provide indications for clinical study evaluation. [Display omitted] [ABSTRACT FROM AUTHOR]

The objective of this paper is to assess the capabilities of the Conditional Source-term Estimation (CSE) approach applied to a laboratory scaled turbulent buoyant flame without extinction. CSE is coupled with the Large Eddy Simulation (LES) solver, FireFOAM. Tabulated detailed chemistry is included. Radiation is treated using the optically thin model using four different implementations and the effect of subgrid scale (sgs) Turbulence-Radiation Interactions (TRI) is considered. Predictions of time-averaged temperatures and corresponding root mean square (rms) are compared with the experimental measurements at several locations. Further, flame shape, unconditional and conditional species mass fractions, axial velocity and mixture fraction are also examined for qualitative analysis. The predicted temperatures are in good agreement with the experimental data, except very close to the fuel inlet. The predicted temperatures increase more slowly compared to the experimental data in the first 0.09 m above the burner. The temperature rms is in reasonable agreement with experimental data with the peak being overpredicted by approximately 17%. The predicted flame height closely matches the experimental value. The temperature predictions are consistent with previously published results. Best predictions are obtained when the effect of sgs TRI is included. For this flame, the optically thin assumption is found to be valid, in agreement with previous investigations. The calculated radiative fraction is found to be close to the experimental value, but the postprocessed heat release rate is larger than the experimental finding. This first LES-CSE study provides a good foundation for further developments, for example more detailed radiation models, for more complex fire cases. [ABSTRACT FROM AUTHOR]

The count, location, and size of shrimp larvae are important observations for their intensive breeding, which could evaluate the culture density, growth, and yield. Recent works on the counting of dense aquatic objects in an image are mainly accomplished by the density map regression based on convolutional neural network (CNN). These regression methods only give the estimated density map and the corresponding count, but cannot locate and size the objects accurately. To realize the noninvasive counting, locating, and sizing during aquatic breeding, we propose a novel detection architecture in computer vision for the larvae of Cherax quadricarinatus. In particular, a new shrimp larvae counting network (SLCNet) using the density map regression is designed to output the estimated density map of the shrimp larvae image and predict the corresponding number of the shrimp larvae. The local peak filtering (LPF) is applied to the estimated density map to locate the coordinates of every shrimp larva. We then use the K-nearest neighbor (KNN) and the bounding box search to find the fitting bounding boxes of the shrimp larvae in sparse regions and calculate the body length of the shrimp larvae in the fitting bounding boxes with the aid of the least squares regression method. Compared with typical CNN-based counting models, the mean absolute error and root mean square error of the proposed SLCNet are 4.13 and 5.75, respectively, and the counting accuracy is up to 98.57%. Then, we perform the detection of the location and size of the shrimp larvae using the density map estimated by the SLCNet. The locating and sizing accuracy can reach 90.6% (i.e., F1 value) and 90.28%, respectively. It proves that this detection architecture could be used as technical support for subsequent studies on larva growth and behavior recognition. [ABSTRACT FROM AUTHOR]

Sea-crossing bridges are generally subjected to the combined wind, wave and current action, making it worthwhile investigating the dynamic response of cable-stayed bridges under wind-wave-current action. In this study, the numerical wave flume is utilised to obtain wave-current action, where a measured spectrum is applied to generate random waves. The stochastic wind field is calculated through the spectral representation model. These actions are validated by comparing experimental and theoretical results. A comparative analysis under different loads provides the theoretical basis for load type determination. The influence of pile–soil interaction is also studied with the consolidation, pile–soil solid contact (PSSC), and soil spring model. The results show that the root mean square (RMS) values of girder displacement are greater under regular wave-wind-current action, while the extreme values of the girder internal force present the opposite pattern due to the statistical characteristics of random waves. It indicates that the statistical characteristics of random waves should be considered to secure the girder safety. For the bridge tower, the random wave-wind-current action has a greater effect on the lateral displacement responses. Furthermore, the model considering the pile–soil interaction gets more flexible, absorbing more energy of low-frequency wave-wind-current action. [ABSTRACT FROM AUTHOR]

Insufficient hole cleaning in deviated eccentric annulus yields many drilling problems due to excessive accumulation of cuttings. The majority of the implemented studies in such issues are computational or experimental making them complicated, expensive, and time-consuming. This paper presents a statistical data-driven model to predict cuttings concentration (CA), as a hole cleaning efficiency indicator, under different presumed eccentricity (ε) values of 0.0, 0.4, and 0.8. The model was constructed on the basis of Buckingham Pi theorem utilizing oil field data collected from six offshore deviated wells for developing reliable CA predictive tool. Least linear regression approach was employed for each ε value considering seven dimensionless groups of drilling parameters, rheological parameters, cuttings density, and hole cleaning efficiency indicators, such as transport velocity ratio (VTR), carrying capacity index (CCI), and equivalent circulating density (ECD). The field data were filtered and divided into 75% for training and 25% for validation. Furthermore, a sensitivity study was conducted by parametric differentiation of independent variables regarding the developed CA correlations. Results showed that, VTR, CCI followed by ECD had the highest significance, especially in eccentric annuli. In contrast, cuttings density had the lowest significance in all cases. The proposed method outperformed Duan and Khaled models with root mean square error of 1.45, 1.77, 2.89, and mean absolute percentage error of 34.6, 41.3, 54.5% for ε = 0.0, 0.4, and 0.8, respectively. This study could provide promising and practical methodology in estimating CA and improving deviated drilling efficiency up to 61.8° from vertical. [ABSTRACT FROM AUTHOR]

Along with regular position-related applications, observations from navigation satellite constellations can also be utilised for atmospheric studies. The present study deals with the 3D water vapour tomography carried out for the first time using Indian GPS stations set up in the Himalayan region. A voxel-based approach is applied to retrieve the vertical profile of precipitable water vapour (PWV). Horizontal 4×4 grids have been formed between 29°–31° latitude and 77.5°–79.5° longitude with 0.5° spatial resolution. To construct a tomography model, voxels are formed over these grids up to 10 km with 0.5 km vertical resolution. Water vapour density (WVD) is estimated for different days to observe its variations under different atmospheric conditions. The results show that the estimated vertical variation of water vapour closely matches the AIRS WVD profile. To compare the results, AIRS WVD observations are interpolated at the same altitude where the tomographic estimations are available. The average root mean square (RMS) error, standard deviation (SD), and mean absolute error (MAE) between estimated water vapour density and AIRS WVD are observed to be 1.52, 1.32 and 2.02 g/m3, respectively. The coefficient of determination (R2) value is observed to be close to 0.9, reflecting an excellent linearity between estimated and observed values. The results also show that the WVD is high up to the 5 km voxel and it is between 0 and 5 g/m3 above 5 km altitude. A good estimation of vertical water vapour profile has been obtained using CORS observations and can be used for further atmospheric analyses in this region. [ABSTRACT FROM AUTHOR]

An excessive amount of differential settlement was observed during the construction of taxiways at Changi Airport in Singapore. The pavement exhibited severe settlement (up to 200 mm). The first cracks appeared in April 2018, 11 months after the pavement construction was completed. The cracks stayed in the asphalt concrete layer, but 15 months after the emergence of the first cracks, they extended downward and propagated beyond a subgrade layer. From the analyses performed on the pavement structure using the finite element method, it was found that tensile strain occurred at the surface of the pavement. The amount of tensile strain was higher at the joint between the main pavement and the shoulder pavement than in any other location on the pavement. Fracture analyses were conducted and indicated that cracks would propagate from the top of the pavement due to the tensile strain and move to its bottom. To identify an indication of settlement, heavy weight deflect (HWD) tests were conducted over three pavements experiencing three levels of settlement—severe, moderate, and no settlement. Backcalculation analysis was done for the three pavements using backcalculation programs BAKFAA and BAKSIMPLEX, and the closed-form solution. It was observed that the backcalcuated asphalt modulus was highly affected by root mean square (RMS) %. It is hence less reliable when the asphalt concrete modulus was determined at a higher RMS %, whereas the correlation became stronger when it was determined at an RMS % lower than four. Meanwhile, subgrade modulus backcalculated even at higher RMS % values was less affected by the error because most errors occurred and accumulated near the loading area of HWD. From the statistical analysis (t-test) performed on subgrade moduli backcalculated, it was concluded that the means of subgrade moduli obtained from the three different pavements differed from the hypothetical means of interest at a 95% level of confidence. This indicates that if a pavement undergoes settlement, the indication of settlement could be captured from HWD tests and the backcalculation of subgrade moduli. [ABSTRACT FROM AUTHOR]

Understanding the spatial distribution of radiation levels outside of a patient undergoing 177Lu radioligand therapy is not only helpful for conducting correct tests for patient release, but also useful for estimation of its potential exposure to healthcare workers, caregivers, family members, and the general public. In this study, by mimicking the 177Lu-labeled prostate-specific membrane antigen radioligand therapy for prostate cancers in an adult male, the spatial distribution of radiation levels outside of the phantom was simulated based on the Monte Carlo software of Particle and Heavy Ion Transport System, and verified by a series of measurements. Moreover, the normalized dose rates were further formulized on the three transverse planes representing the heights of pelvis, abdomen and chest. The results showed that the distributions of radiation levels were quite complex. Multi-directional and multi-height measurements are needed to ensure the external dose rate to meet the release criteria. In general, the radiation level was higher at the horizontal plane where the source was located, and the levels in front and behind of the body were higher than those of the left and right sides at the same height. The ratio of simulated dose rates to measured ones ranged from 0.82 to 1.19 within 1 m away from the body surface in all directions. Based on the established functions, the relative root mean square deviation between the calculated and simulated values were 0.21, 0.25 and 0.23 within a radius of 1 m on the pelvis, abdomen and chest transverse planes, respectively. It is expected that the results of this study would be helpful for guiding the test of extracorporeal radiation to determine the patient's release, and of benefit to estimate the radiation exposure to others. [ABSTRACT FROM AUTHOR]

This paper presents a novel jitter reduction technique for a voltage-controlled ring oscillator (VCRO). This technique is helpful in employing VCRO-based circuits like Analog to Digital Converter (ADC), Phase Locked Loop (PLL) and time-based circuits whose performance is severely degraded by high jitter. In the proposed technique, the jitter is extracted using Excess Phase Discrimination (EPD) block and is transformed into Pulse Width Modulated (PWM) signal, which is then fed into the Phase Compensator (PC) block. This block reduces the jitter by about half its value after enabling the Single Ended Injection Locking (SEIL). The proposed work is designed in SCL 180 nm CMOS technology at 1.8 V supply. On enabling the proposed circuit, the Root Mean Square (RMS) jitter reduces from 5.94 to 2.58 ps (about 56%) for VCRO running at 58 MHz and consumes a total power of 375.84 μ W. The overall performance of the proposed circuit does not vary much in the post-layout simulations, hence demonstrating the effectiveness of the proposed technique. [ABSTRACT FROM AUTHOR]

Electrocardiogram (ECG) signals are frequently used in the continuous monitoring of heart patients. These recordings generate huge data, which is difficult to store or transmit in telehealth applications. In the above context, this work proposes an efficient novel compression algorithm by integrating the tunable-Q wavelet transform (TQWT) with coronavirus herd immunity optimizer (CHIO). Additionally, this algorithm facilitates the self-adaptive nature to regulate the reconstruction quality by limiting the error parameter. CHIO is a human perception-based algorithm, used to select optimum TQWT parameters, where decomposition level of TQWT is optimized for the first time in the field of ECG compression. The obtained transform coefficients are then thresholded, quantized, and encoded to improve the compression further. The proposed work is tested on MIT-BIH arrhythmia database. The compression and optimization performance using CHIO is also compared with well-established optimization algorithms. The compression performance is measured in terms of compression ratio, signal-to-noise ratio, percent root mean square difference, quality score, and correlation coefficient. [ABSTRACT FROM AUTHOR]

The purpose of current research work was to investigate the effect of mutagenesis on endoglucanase B activity of indigenous strain of Aspergillus niger and its heterologous expression studies in the pET28a+ vector. The physical and chemical mutagens were employed to incorporate mutations in A. niger. For determination of mutations, mRNA was isolated followed by cDNA synthesis and cellulase gene was amplified, purified and sequenced both from native and mutant A. niger. On comparison of gene sequences, it was observed that 5 nucleotide base pairs have been replaced in the mutant cellulase. The mutant recombinant enzyme showed 4.5 times higher activity (428.5 µmol/mL/min) as compared to activity of native enzyme (94 µmol/mL/min). The mutant gene was further investigated using Phyre2 and I-Tesser tools which exhibited 71% structural homology with Endoglucanase B of Thermoascus aurantiacus. The root mean square deviation (RMSD), root mean square fluctuation (RMSF), solvent accessible surface area (SASA), radius of gyration (Rg) and hydrogen bonds analysis were carried at 35°C and 50°C to explore the integrity of structure of recombinant mutant endoglucanase B which corresponded to its optimal temperature. Hydrogen bonds analysis showed more stability of recombinant mutant endoglucanase B as compared to native enzyme. Both native and mutant endoglucanase B genes were expressed in pET 28a+ and purified with nickel affinity chromatography. Theoretical masses determined through ExPaSy Protparam were found 38.7 and 38.5 kDa for native and mutant enzymes, respectively. The optimal pH and temperature values for the mutant were 5.0 and 50°C while for native these were found 4.0 and 35°C, respectively. On reacting with carboxy methyl cellulose (CMC) as substrate, the mutant enzyme exhibited less Km (0.452 mg/mL) and more Vmax (50.25 µmol/ml/min) as compared to native having 0.534 mg/mL as Km and 38.76 µmol/ml/min as Vmax. Among metal ions, Mg2+ showed maximum inducing effect (200%) on cellulase activity at 50 mM concentration followed by Ca2+ (140%) at 100 mM concentration. Hence, expression of a recombinant mutant cellulase from A. niger significantly enhanced its cellulytic potential which could be employed for further industrial applications at pilot scale. [ABSTRACT FROM AUTHOR]

Since the COVID-19, cough sounds have been widely used for screening purposes. Intelligent analysis techniques have proven to be effective in detecting respiratory diseases. In 2021, there were up to 10 million TB-infected patients worldwide, with an annual growth rate of 4.5%. Most of the patients were from economically underdeveloped regions and countries. The PPD test, a common screening method in the community, has a sensitivity of as low as 77%. Although IGRA and Xpert MTB/RIF offer high specificity and sensitivity, their cost makes them less accessible. In this study, we proposed a feature fusion model-based cough sound classification method for primary TB screening in communities. Data were collected from hospitals using smart phones, including 230 cough sounds from 70 patients with TB and 226 cough sounds from 74 healthy subjects. We employed Bi-LSTM and Bi-GRU recurrent neural networks to analyze five traditional feature sets including the Mel frequency cepstrum coefficient (MFCC), zero-crossing rate (ZCR), short-time energy, root mean square, and chroma_cens. The incorporation of features extracted from the speech spectrogram by 2D convolution training into the Bi-LSTM model enhanced the classification results. With traditional futures, the best TB patient detection result was achieved with the Bi-LSTM model, with 93.99% accuracy, 93.93% specificity, and 92.39% sensitivity. When combined with a speech spectrogram, the classification results showed 96.33% accuracy, 94.99% specificity, and 98.13% sensitivity. Our findings underscore that traditional features and deep features have good complementarity when fused using Bi LSTM modelling, which outperforms existing PPD detection methods in terms of both efficiency and accuracy. [ABSTRACT FROM AUTHOR]

Accurate wind power forecasting (WPF) is critical in optimizing grid operations and efficiently managing wind energy resources. Challenges arise from the inherent volatility and non-stationarity of wind data, particularly in short-to-medium-term WPF, which extends to longer forecast horizons. To address these challenges, this study introduces a novel model that integrates Improved Empirical Mode Decomposition (IEMD) with an enhanced Transformer called TransIEMD. TransIEMD begins by decomposing the wind speed into Intrinsic Mode Functions (IMFs) using IEMD, transforming the scalar wind speed into a vector form that enriches the input data to reveal hidden temporal dynamics. Each IMF is then processed with channel attention, embedding, and positional encoding to prepare inputs for an enhanced Transformer. The Direct Embedding Module (DEM) provides an alternative viewpoint on the input data. The distinctive perspectives of IEMD and DEM offer interaction through cross-attention within the encoder, significantly enhancing the ability to capture dynamic wind patterns. By combining cross-attention and self-attention within the encoder–decoder structure, TransIEMD demonstrates enhanced proficiency in detecting and leveraging long-range dependencies and dynamic wind patterns, improving the forecasting precision. Extensive evaluations on a publicly available dataset from the National Renewable Energy Laboratory (NREL) demonstrate that TransIEMD significantly improves the forecasting accuracy across multiple horizons of 4, 8, 16, and 24 h. Specifically, at the 24 h forecast horizon, TransIEMD achieves reductions in the normalized mean absolute error and root mean square error of 4.24% and 4.37%, respectively, compared to the traditional Transformer. These results confirm the efficacy of integrating IEMD with attention mechanisms to enhance the accuracy of WPF. [ABSTRACT FROM AUTHOR]

As the demand for electricity, electrification, and renewable energy rises, accurate forecasting and flexible energy management become imperative. Distribution network operators face capacity limits set by regional grids, risking economic penalties if exceeded. This study examined data-driven approaches of load forecasting to address these challenges on a city scale through a use case study of Eskilstuna, Sweden. Multiple Linear Regression was used to model electric load data, identifying key calendar and meteorological variables through a rolling origin validation process, using three years of historical data. Despite its low cost, Multiple Linear Regression outperforms the more expensive non-linear Light Gradient Boosting Machine, and both outperform the "weekly Naïve" benchmark with a relative Root Mean Square Errors of 32–34% and 39–40%, respectively. Best-practice hyperparameter settings were derived, and they emphasize frequent re-training, maximizing the training data size, and setting a lag size larger than or equal to the forecast horizon for improved accuracy. Combining both models into an ensemble could the enhance accuracy. This paper demonstrates that robust load forecasts can be achieved by leveraging domain knowledge and statistical analysis, utilizing readily available machine learning libraries. The methodology for achieving this is presented within the paper. These models have the potential for economic optimization and load-shifting strategies, offering valuable insights into sustainable energy management. [ABSTRACT FROM AUTHOR]

The remove–compute–restore (RCR) approach is widely used in local quasi-geoid modeling. However, the classical RCR approach usually does not take into account the noise of the satellite-only global gravity field model (GGM), which may lead to a suboptimal result. This paper presents an approach for local quasi-geoid modeling based on spherical radial basis functions that combines local noisy datasets and a noisy satellite-only GGM. This approach includes an RCR procedure using a satellite-only GGM. This is a direct approach that takes the spherical harmonic coefficients of satellite-only GGM as a noisy dataset and includes the corresponding full-noise covariance matrix in the least-squares estimation, aiming to obtain a statistically optimal local quasi-geoid model. The direct approach goes beyond the indirect approach, which treats the height anomalies generated from the satellite-only GGM as a noisy dataset. However, the generated GGM height anomaly dataset is not an equivalent representation of the satellite-only GGM, which may result in the loss of information from the satellite-only GGM. Through mathematical deduction, we demonstrate the theoretical consistency between the direct approach and the indirect approach. The direct approach also has an advantage over the indirect approach in terms of computational complexity due to the simpler algorithm. We conducted a synthetic closed-loop test with a real data distribution in Colorado, and numerical results demonstrated the advantage of the direct approach in local quasi-geoid modeling. In terms of the root mean square of the differences between the predicted values and the true reference values, the direct approach provided an improvement of approximately 14% compared to the indirect approach. [ABSTRACT FROM AUTHOR]

The Ka-band inter-satellite link (ISL) is a key technology of BeiDou Global Navigation Satellite System (BDS-3) that can improve the system performance. Based on 30 days of ISL observations, we analyze the BDS-3 ISL ranging performance and the related influencing factors, such as satellite manufacturer, satellite orbit type and link type. The fitting residuals of the ISL geometry-free observations are used to characterize the measurement noise, and the post-fit ISL residuals from precise orbit determination (POD) and precise clock estimation (PCE) are used to further validate the ranging performance. The fitting residuals follow a normal distribution, and the average root mean square (RMS) value for all 421 links is approximately 2.5 cm. The satellite manufacturers, China Academy of Space Technology (CAST) and Shanghai Engineering Center for Microsatellites (SECM), have an obvious impact on the ISL measurement noise. The RMS of the ISL fitting residuals for the links established by the two CAST satellites is only 1.45 cm, while it can reach 3.34 cm for the links established by the two SECM satellites. This correlation between ISL ranging performance and the satellite manufacturer is also found in the POD and PCE post-fit ISL residuals. The RMS of PCE residuals is about 3.1 cm, while the POD residuals are larger with the RMS of 5.5 cm due to the effect of orbital errors, especially for the Inclined Geosynchronous Orbit (IGSO) and Geostationary Orbit (GEO) satellites. Overall, the ranging accuracy of the BDS-3 ISL is better than 5 cm according to the above analyses. Furthermore, the BDS-3 satellite orbit and clock results are evaluated by internal consistency check and external comparison to analyze the application of ISL observations. [ABSTRACT FROM AUTHOR]

Effectively modulating the thermal conductivity of materials is critical for meeting the various requirements of thermal-management devices. In this work, the influence of ionization on the phonon-transport properties of stannous oxide (SnO) was systematically investigated using first-principles calculations combined with the Boltzmann transport equation. The results show that ionization has a positive effect on the thermal conductivity of SnO, and this phenomenon can be further enhanced with increased ionization magnitude. Specifically, it was found that the thermal conductivities of SnO along the x (y) and z directions could be increased by 35%/200% and 65%/300% after the removal of four and eight electrons, respectively, from neutral SnO. The phonon mode information implies that the enhancement of thermal conductivity mainly originates from the suppression of anharmonicity in the ionized SnO. This behavior was further demonstrated by analyzing the root mean square displacement and potential-well structure. More in-depth examination suggested that the enhancement of the thermal conductivity of SnO does not originate from the ionization itself, but from the internal strain in the lattice caused by the ionization. The findings presented in this work elucidate how ionization can impact thermal conductivity, providing theoretical guidance for modulating thermal conductivity at the electron level. [ABSTRACT FROM AUTHOR]

A novel three-dimensional mechanical metamaterial with low frequency bandgaps and negative Poisson's ratio is designed, consisting of a conventional three-dimensional reentrant structure and periodic resonators, with the aim of achieving vibration isolation and impact mitigation. The bandgap characteristic of the proposed metamaterial is determined computationally, and its dispersion diagram exhibits both partial bandgaps and a complete bandgap within a frequency band of interest. The mechanism for bandgap occurrence is characterised as the local resonance of ligaments and resonators, according to a vibration mode analysis. The wave attenuation capacity of the proposed metamaterial is derived numerically and experimentally from semi-infinite and finite-size metamaterial models, showing a good agreement with the predicted bandgap. Additionally, a thorough study on the design flexibility indicates that the bandgap characteristic can be directly tailored by changing the geometrical parameters of the proposed metamaterial. This allows further optimisation of the metamaterial for potential applications. The dynamic performance of the proposed metamaterial under an impact load is investigated by a finite element model. This demonstrates that the metamaterial reduces the transmitted force by a factor of 1.6 (for peak value) and 2.0 (for root mean square value) under a pulse impact with a duration of 0.88 ms. The impact mitigation result obtained from the impact test confirms that the metamaterial shows a mitigation capacity which is approximately 20% better than that of the conventional reentrant structure. [ABSTRACT FROM AUTHOR]

Genes related to MAPK-ERK signaling pathways, and epithelial-mesenchymal transition induction is evolutionarily conserved and has crucial roles in the regulation of important cellular processes, including cell proliferation. In this study, six cannabinoids from Cannabis sativa were docked with MAPK-ERK signaling pathways to identify their possible binding interactions. The results showed that all the cannabinoids have good binding affinities with the target proteins. The best binding affinities were MEK- tetrahydrocannabinol (– 8.8 kcal/mol) and P13k-cannabinol (– 8.5 kcal/mol). The root mean square deviation was calculated and used two alternative variants (rmsd/ub and rmsd/lb) and the values of rmsd/lb fluctuated 8.6–2.0 Å and for rmsd/ub from 1.0 to 2.0 Å that suggests the cannabinoids and protein complex are accurate and cannot destroy on binding. The study analyzed the pharmacokinetic and drug-likeness properties of six cannabinoids from C. sativa leaves using the SwissADME web tool. Lipinski's rule of five was used to predict drug-likeness and showed that all compounds have not violated it and the total polar surface area of cannabinoids was also according to Lipinski's rule that is benchmarked of anticancer drugs. Cannabinoids are meet the requirements of leadlikeness and synthetic accessibility values showed they can be synthesized. The molecular weight, XLOGP3, solubility (log S), and flexibility (FLEX) are according to the bioavailability radar. The bioavailability score and consensus Log Po/w fall within the acceptable range for the suitable drug. Pharmacokinetics parameters showed that cannabinoids cannot cross the blood–brain barrier, have high GI absorption as well as cannabinoids are substrates of (CYP1A2, CYP2C19, CYP2C9, CYP2D6, and CYP3A4) but no substrate of P-glycoprotein. Based on these findings, the study suggests that cannabinoids are suitable drugs that could be used as effective inhibitors for target proteins involved in cancer pathways. Among the six cannabinoids, cannabinol and tetrahydrocannabinol exerted maximum binding affinities with proteins of MAPK-ERK signaling pathways, and their pharmacokinetics and drug-likeness-related profiles suggest that these cannabinoids could be superlative inhibitors in cancer treatment. Further in vitro, in vivo, and clinical studies are needed to explore their potential in cancer treatment. [ABSTRACT FROM AUTHOR]

Currently, the Regional Specialized Meteorological Center Tokyo applies the satellite-based Dvorak technique using the relationship developed by Koba et al. (1990) for one of the important sources of tropical cyclone (TC) intensity analysis. To improve TC intensity analysis, we revisited Koba's relationship used for estimating the minimum sea level pressure (MSLP) considering case selection, aircraft data treatment, current intensity (CI) numbers, and additional explanatory variables. The root mean squared difference (RMSD) of the MSLP between the aircraft data and the concurrent estimates based on the original formula of Koba et al. (1990) is approximately 13.0 hPa. The RMSD reduced by 28 % to 9.3 hPa in the revised regression model that used CI numbers analyzed through modern methods and additional explanatory parameters (development rate, size, latitude, and environmental pressure) with careful treatment of the aircraft data. The signs of the coefficients in the proposed model suggest that the actual MSLP change lags the change in the corresponding CI number. The large TC at high latitudes with lower environmental pressure has a low MSLP for a given CI number. Cross-validation results supported the superiority of the proposed model. The current approach is simple but substantially improves the quality of the TC intensity analysis, leading to improved TC forecasts through TC bogus, wave models, storm surge models, and forecast verification. [ABSTRACT FROM AUTHOR]

Wave–current interaction has always been a challenging topic in fluid mechanics. The research on bimodal waves has received much more attention recently, but their evolutions influenced by underlying currents are not yet clear. This study aims to investigate the effects of co- and counter-propagating currents on spatial evolution using a fully nonlinear wave-current tank based on the high-order spectral method. The process of the wave focus is significantly shortened by the counter-propagating current, resulting in a sharper crest focus, followed by the trough focus. Concurrently, the decrease in the total envelope height and width is accelerated before wave focus and then the increase is decelerated, accompanied by a delay in the envelope profile transition from the backward-leaning to the forward-leaning. The co-propagating current exhibits the opposite phenomenon. The analysis of the spectral energy distribution aids in clarifying the variation of the envelope profile. The energy redistribution, characterized by a downshift of the frequency band, and a decreased energy distribution at the second peak, along with the slightly larger value of the root mean square frequency, indicates that the energy back-flow is obstructed by the counter-propagating current. These findings contribute to our understanding of the current effect on the focused double-wave-group, providing valuable insights for future research and applications in this field. [ABSTRACT FROM AUTHOR]

In this study, the effects of wind barriers on the crosswind environment of vehicle safety on a long-span bridge with a streamlined bridge deck were investigated at different angles of attack (AOA). The profiles of the mean and the root mean square (RMS) of the wind pressure coefficients above different traffic lanes were obtained through synchronous pressure measurements. The mean pressure fields around the bridge decks were investigated by computational fluid dynamics (CFD) simulations. The crosswind environment of vehicle safety between the deck with railings and the deck with wind barriers was compared and analyzed in detail at different AOA. The results showed that the wind barriers produce a thicker separation shear layer above the bridge deck and result in a larger negative pressure region in comparison with the case with railings. This leads to a notable reduction in the mean wind pressure coefficients above the deck. The increase in the AOA enhances the above-mentioned reduction effect. It was also found that the wind barriers significantly increase the RMS of the wind pressure coefficients above the deck compared with the railings. The increase in the AOA inhibits this enhancement effect. The results of the equivalent mean pressure coefficients show that the wind barriers reduce the vehicle sideslipping risk more effectively than the vehicle overturning risk. It was also found that the effect of the wind barriers on the reduction of the overturning risk is more sensitive to the change in AOA than the effect on the reduction of the vehicle sideslipping risk. [ABSTRACT FROM AUTHOR]

Control of combustion instability for a realistic gas-turbine combustor is challenging. This work aims to establish an efficient numerical framework for optimization to improve the combustion stability of a bluff-body combustor. Large eddy simulations of the spray combustion process are conducted, and the experimental measurements are used to evaluate the numerical accuracy of the baseline case. The air preheating temperature, the Sauter mean diameter of fuel droplets, and the location of liquid fuel injection are regarded as input variables. The root mean square of pressure amplitude is regarded as an optimization objective. The Bayesian optimization framework is proposed that includes the sampling process, surrogate model, acquisition function, and genetic algorithm optimizer processes. It is found that PRMS can be reduced by 64% for the optimized case compared to the baseline case using only 17 sample evaluations. This work is promising as it provides an effective optimization framework for the development of next-generation gas-turbine combustors. [ABSTRACT FROM AUTHOR]

Sufficiently cold-water temperatures (<7°C) are needed to elicit the sympathetic response to the cold pressor test using the hand. However, it is not known if stimulating the trigeminal nerve via face cooling, which increases both sympathetic and cardiac parasympathetic activity, also has a threshold temperature. We tested the hypothesis that peak autonomic activation during a progressive face cooling challenge would be achieved when the stimulus temperature is ≤7°C. Twelve healthy participants (age: 25 ± 3 yr, four women) completed our study. Six pliable bags, each containing water or an ice slurry (34°C, 28°C, 21°C, 14°C, 7°C, and 0°C) were applied sequentially to participants’ forehead, eyes, and cheeks for 5 min each. Mean arterial pressure (photoplethysmography; index of sympathetic activity) and heart rhythm (3-lead ECG) were averaged in 1-min increments at the end of baseline and throughout each temperature condition. Heart rate variability in the time [(root mean square of successive differences (RMSSD)] and frequency [high-frequency (HF) power] domains was used to estimate cardiac parasympathetic activity. Data are presented as the increase from baseline ± SD. Mean arterial pressure only increased from baseline in the 7°C (13.1 ± 10.3 mmHg; P = 0.018) and 0°C (25.2 ± 7.8 mmHg; P < 0.001) conditions. Only the 0°C condition increased RMSSD (160.6 ± 208.9 ms; P = 0.009) and HF power (11,450 ± 14,555 ms2; P = 0.014) from baseline. Our data indicate that peak increases in sympathetic activity during face cooling are initiated at a higher forehead skin temperature than peak increases in cardiac parasympathetic activity.NEW & NOTEWORTHY Using a progressive face cooling challenge, we demonstrated that peak sympathetic activation occurs at a higher forehead skin temperature (forehead temperature: 19°C; stimulus temperature: 7°C) than peak cardiac parasympathetic activation (forehead temperature: 11°C; stimulus temperature: 0°C). Therefore, we suggest using a sufficiently cold stimulus (∼0°C ) when using face cooling to interrogate autonomic activation to stimulate both the sympathetic and cardiac parasympathetic nervous systems. [ABSTRACT FROM AUTHOR]

Cellulose is a biopolymer with numerous advantages that make it an ecological, economical, and high-performing choice for various applications. To fully exploit the potential of cellulose, it is often necessary to dissolve it, which poses a current challenge. The aqueous zinc oxide/sodium hydroxide (ZnO/NaOH/Water) system is a preferred solvent for its rapid dissolution, non-toxicity, low cost, and environmentally friendly nature. In this context, the behavior of cellulose chains in the aqueous solution of ZnO/NaOH and the impact of temperature on the solubility of this polymer were examined through a molecular dynamics simulation. The analysis of the root means square deviation (RMSD), interaction energy, hydrogen bond curves, and radial distribution function revealed that cellulose is insoluble in the ZnO/NaOH solvent at room temperature (T = 298 K). Decreasing the temperature in the range of 273 K to 268 K led to a geometric deformation of cellulose chains, accompanied by a decrease in the number of interchain hydrogen bonds over the simulation time, thus confirming the solubility of cellulose in this system between T = 273 K and T = 268 K. [ABSTRACT FROM AUTHOR]

In the dynamic field of radiopharmaceuticals, innovating targeted agents for cancer diagnosis and therapy is crucial. Our study enriches this evolving landscape by evaluating the potential of radioiodinated anastrozole ([125I]anastrozole) and radioiodinated epirubicin ([125I]epirubicin) as targeting agents against MTHFD2-driven tumors. MTHFD2, which is pivotal in one-carbon metabolism, is notably upregulated in various cancers, presenting a novel target for radiopharmaceutical application. Through molecular docking and 200 ns molecular dynamics (MD) simulations, we assess the binding efficiency and stability of [125I]anastrozole and [125I]epirubicin with MTHFD2. Molecular docking illustrates that [125I]epirubicin has a superior binding free energy (∆Gbind) of −41.25 kJ/mol compared to −39.07 kJ/mol for [125I]anastrozole and −38.53 kJ/mol for the control ligand, suggesting that it has a higher affinity for MTHFD2. MD simulations reinforce this, showing stable binding, as evidenced by root mean square deviation (RMSD) values within a narrow range, underscoring the structural integrity of the enzyme–ligand complexes. The root mean square fluctuation (RMSF) analysis indicates consistent dynamic behavior of the MTHFD2 complex upon binding with [125I]anastrozole and [125I]epirubicin akin to the control. The radius of gyration (RG) measurements of 16.90 Å for MTHFD2-[125I]anastrozole and 16.84 Å for MTHFD2-[125I]epirubicin confirm minimal structural disruption upon binding. The hydrogen bond analysis reveals averages of two and three stable hydrogen bonds for [125I]anastrozole and [125I]epirubicin complexes, respectively, highlighting crucial stabilizing interactions. The MM-PBSA calculations further endorse the thermodynamic favorability of these interactions, with binding free energies of −48.49 ± 0.11 kJ/mol for [125I]anastrozole and −43.8 kJ/mol for MTHFD2-. The significant contribution of Van der Waals and electrostatic interactions to the binding affinities of [125I]anastrozole and [125I]epirubicin, respectively, underscores their potential efficacy for targeted tumor imaging and therapy. These computational findings lay the groundwork for the future experimental validation of [125I]anastrozole and [125I]epirubicin as MTHFD2 inhibitors, heralding a notable advancement in precision oncology tools. The data necessitate subsequent in vitro and in vivo assays to corroborate these results. [ABSTRACT FROM AUTHOR]

Objective: To investigate the circadian changes of the autonomic function in patients with zoster‐associated pain (ZAP). Methods: A total of 37 patients with ZAP from April 2022 to October 2022 were enrolled as the observation group, and 37 normal volunteers at the same time were selected as the control group. All participants were required to wear a 24‐h Holter, which was used to compare the heart rate variability (HRV) between the two groups. HRV analysis involved time‐ and frequency‐domain parameters. Results: There was no statistically significant difference in general information between two groups. Patients with ZAP had an increased mean heart rate and decreased the standard deviation of normal‐to‐normal (SDNN) R–R interval, the root mean square of the differences (RMSSD) in successive RR interval, low frequency (LF), and high frequency (HF) compared with control groups in all periods (p <.05). The ratio of LF/HF between two groups had no significant difference (p =.245). SDNN had no significant difference between day and night in the control group (p >.05), whereas SDNN of ZAP patients in night period was reduced than that in day period (p <.001). The level of RMSSD during the day was lower than those at night in the control group (p <.05), whereas no significant difference of RMSSD between two periods was observed in patients with ZAP (p >.05). Conclusion: The results of this study indicated that ZAP contributes to the decline of autonomic nervous system (ANS) function, especially parasympathetic components. The patients with ZAP lost parasympathetic advantage and had a worse ANS during the night. In this work, we conducted an observational study of Circadian Changes of Autonomic Function in Patients with Zoster‐associated Pain via HRV. To our best knowledge, our study is one of the rare and comprehensive attempts to explore circadian changes of autonomic function in patients with ZAP via 24‐hour heart rate variability analysis. The results of this study indicated that ZAP contributes to change in the ANS resulting in decreased the function of ANS and PNS in all periods. The patients with ZAP lost parasympathetic advantage and had a worse ANS during the night. [ABSTRACT FROM AUTHOR]

Empirical force field methods typically rely on point charges to describe the electrostatic interactions, which is problematic when anisotropy needs to be considered, as in the case of the electrostatic potential of covalently bound halogens that possess a positive site, termed σ -hole, surrounded by a large negative belt. To address this, an off-center point charge (extra point, EP) is usually placed at a given distance from the halogen to emulate the σ -hole and commonly used implementations are based on the restrained electrostatic potential (RESP) procedure to fit atomic charges, being one of the most used charge models. In this context, no specific Merz–Singh–Kollman (MK) radius for iodine is available in the literature, which is an essential parameter in the RESP fitting procedure. In this work, we explored the impact of the iodine MK radius on the obtained RESP charges for a set of 12 iodinated molecules. We verified that the relative root mean square (RRMS) values obtained with and without an EP kept decreasing with increasing radii for most compounds, thus impairing optimization using such a procedure. Nevertheless, the use of an iodine MK radius lower than 2 Å is not advisable since the RRMS kept decreasing considerably until this value was reached. Moreover, the performance of three iodine MK radii was studied with the estimation of the free energy of hydration (Δ G hyd) values using alchemical free energy calculations, which are particularly sensitive to the charges used. Despite the usage of different radii not leading to remarkable differences, our results indicate that using a value of 2.70 Å leads to lower mean absolute errors (MAE) and root mean squared error (RMSE) values when comparing the calculated with the experimental Δ G hyd values. Restrained Electrostatic Potential (RESP) charges are commonly used in force fields and Merz-Singh-Kollman (MK) radii are needed in the fitting. Since iodine radius is not available, in this work, we explored the impact of changing the iodine MK radius on the RESP charges of a set of 12 iodinated molecules and their hydration free energy predictions. Our results indicate that, although the changes are small, a value of 2.70 Angstrom leads to a better agreement with experimental values. [ABSTRACT FROM AUTHOR]

A batch of ZnO thin films, pure and doped with molybdenum (up to 2 mol %), were prepared using the spray pyrolysis technique on glass and silicon substrates. The effect of molybdenum concentration on the morphology, structure and optical properties of the films was investigated. X-ray diffraction (XRD) results show a wurtzite polycrystalline crystal structure. The average crystallite size increases from 30 to 80 nm with increasing molybdenum content. Scanning electron microscopy (SEM) images demonstrate a smooth and homogeneous surface with densely spaced nanocrystalline grains. The number of nuclei increases, growing over the entire surface of the substrate with uniform grains, when the molybdenum concentration is increased to 2 mol %. The estimated root mean square (RMS) roughness values for the undoped and doped with 1 mol % and 2 mol % of ZnO thin films, defined by atomic force microscopy (AFM), are 6.12, 23.54 and 23.83 nm, respectively. The increase in Mo concentration contributes to the increase in film transmittance. [ABSTRACT FROM AUTHOR]

This paper presents the design, development, and validation of a novel e-textile leg sleeve for non-invasive Surface Electromyography (sEMG) monitoring. This wearable device incorporates e-textile sensors for sEMG signal acquisition from the lower limb muscles, specifically the anterior tibialis and lateral gastrocnemius. Validation was conducted by performing a comparative study with eleven healthy volunteers to evaluate the performance of the e-textile sleeve in acquiring sEMG signals compared to traditional Ag/AgCl electrodes. The results demonstrated strong agreement between the e-textile and conventional methods in measuring descriptive metrics of the signals, including area, power, mean, and root mean square. The paired data t-test did not reveal any statistically significant differences, and the Bland–Altman analysis indicated negligible bias between the measures recorded using the two methods. In addition, this study evaluated the wearability and comfort of the e-textile sleeve using the Comfort Rating Scale (CRS). Overall, the scores confirmed that the proposed device is highly wearable and comfortable, highlighting its suitability for everyday use in patient care. [ABSTRACT FROM AUTHOR]

The Shack–Hartmann wavefront sensor (SHWFS) is widely utilized for ocular aberration measurement. However, large ocular aberrations caused by individual differences can easily make the spot move out of the range of the corresponding sub-aperture in SHWFS, rendering the traditional centroiding method ineffective. This study applied a novel convolutional neural network (CNN) model to wavefront sensing for large dynamic ocular aberration measurement. The simulation results demonstrate that, compared to the modal method, the dynamic range of our method for main low-order aberrations in ocular system is increased by 1.86 to 43.88 times in variety. Meanwhile, the proposed method also has the best measurement accuracy, and the statistical root mean square (RMS) of the residual wavefronts is 0.0082 ± 0.0185 λ (mean ± standard deviation). The proposed method generally has a higher accuracy while having a similar or even better dynamic range as compared to traditional large-dynamic schemes. On the other hand, compared with recently developed deep learning methods, the proposed method has a much larger dynamic range and better measurement accuracy. [ABSTRACT FROM AUTHOR]

Although the mechanisms underlying the pathophysiology of long COVID condition are still debated, there is growing evidence that autonomic dysfunction may play a role in the long-term complications or persisting symptoms observed in a significant proportion of patients after SARS-CoV-2 infection. However, studies focused on autonomic dysfunction have primarily been conducted in adults, while autonomic function has not yet been investigated in pediatric subjects. In this study, for the first time, we assessed whether pediatric patients with long COVID present abnormalities in autonomic cardiac function. Fifty-six long COVID pediatric patients (mean age 10.3 ± 3.8 y) and 27 age-, sex-, and body surface area-matched healthy controls (mean age 10.4 ± 4.5y) underwent a standard 12-lead electrocardiography (ECG) and 24-h ECG Holter monitoring. Autonomic cardiac function was assessed by time-domain and frequency-domain heart rate variability parameters. A comprehensive echocardiographic study was also obtained by two-dimensional echocardiography and tissue Doppler imaging. Data analysis showed that pediatric patients with long COVID had significant changes in HRV variables compared to healthy controls: significantly lower r-MSSD (root mean square of successive RR interval differences, 47.4 ± 16.9 versus 60.4 ± 29.1, p = 0.02), significant higher values VLF (very low frequency, 2077.8 ± 1023.3 versus 494.3 ± 1015.5 ms, p = 0.000), LF (low frequency, 1340.3 ± 635.6 versus 354.6 ± 816.8 ms, p = 0.000), and HF (high frequency, 895.7 ± 575.8 versus 278.9 ± 616.7 ms, p = 0.000). No significant differences were observed between the two groups both in systolic and diastolic parameters by echocardiography. Conclusion: These findings suggest that pediatric patients with long COVID have an imbalance of cardiac autonomic function toward a relative predominance of parasympathetic tone, as already reported in adult patients with long COVID. Further studies are needed to clarify the clinical significance of this autonomic dysfunction and demonstrate its role as a pathophysiological mechanism of long COVID, paving the way for effective therapeutic and preventive strategies. What is Known: • Long Covid in children has been described globally, but studies have mostly focused on collecting the temporal evolution of persisting symptoms. What is New: • Cardiac autonomic imbalance toward a relative predominance of parasympathetic tone is a mechanism underlying Long Covid in children, as also described in adults. [ABSTRACT FROM AUTHOR]

This study takes the indoor substation adjacent to the elevated bridge subway line as the engineering background, investigates the structural vibration response law of the substation induced by the operation of the subway line through on-site vibration measurement, and proposes a novel nonlinear gas-spring quasi-zero stiffness isolator (NGS-QZSI) is proposed to reduce the structural vertical vibration and further reduce the safety distance. The software ABAQUS is used to establish a structure-equipment coupling numerical analysis model considering soil-structure interaction, and its effectiveness and accuracy are validated based on the measured results. The structural vibration response analysis is carried out under different vibration source distances, and a nonlinear gas-spring quasi-zero stiffness isolator is proposed to be employed for substation structural vibration isolation. The research results show that the substation structure under subway load excitation is dominated by vertical vibration, and its vibration response increases gradually with the increase of floor level. When the substation structure is less than 45 m from the subway line, the structural response exceeds the safety limit (12.5 µm/s) of the VC-C standard. With the vibration isolator attached, the structural vibration response is significantly reduced, with the peak and root mean square response controlled by more than 70 %. Particularly, the safe distance of the substation from the subway line is reduced from 45 m to 20 m. Moreover, the frequency domain result analysis indicates that the proposed nonlinear vibration isolator can effectively control the low-frequency vibration of the structure. [ABSTRACT FROM AUTHOR]

Accurately assessing the state of health (SOH) of lithium batteries is of great significance for improving battery safety performance. However, the current assessment for SOH suffers from the difficulty of selecting health features and the lack of uncertainty using data-driven methods. To this end, this paper proposes a health state assessment method for lithium-ion batteries based on health feature extraction and an improved Informer model. First, multiple features that can reflect the SOH of lithium-ion batteries were extracted from the charging and discharging time, the peak value of incremental capacity curve (ICC), and the inflection point value of differential voltage curve, etc., and the correlation between multiple health features and the health state was evaluated by gray correlation analysis. Then, an improved Informer model is proposed to establish a health state estimation method for lithium-ion batteries. Finally, the proposed algorithm is tested and validated using publicly available battery charge/discharge datasets and compared with other algorithms. The results show that the method in this paper can realize high-precision SOH prediction with a root-mean-square error (RMSE) of 0.011, and the model fit reaches more than 98%. [ABSTRACT FROM AUTHOR]

Purpose: We examined heart rate variability (HRV) and baroreflex sensitivity (BRS) disease- and age-related response at 10-and 60-min after an acute high-intensity interval (HIIE) and moderate continuous exercise (MICE) in older adults with and without type 2 diabetes mellitus (T2DM) and healthy young adults. Methods: Twelve older male adults with (57–84 years) and without T2DM (57–76 years) and 12 healthy young male adults (20–40 years) completed an isocaloric acute bout of HIIE, MICE, and a non-exercise condition in a randomized order. Time and Wavelets-derived frequency domain indices of HRV and BRS were obtained in a supine position and offline over 2-min time-bins using Matlab. Results: HIIE but not MICE reduced natural logarithm root mean square of successive differences (Ln-RMSSD) (d = − 0.85; 95% CI − 1.15 to − 0.55 ms, p < 0.001), Ln-high-frequency power (d = − 1.60; 95% CI − 2.24 to − 0.97 ms2; p < 0.001), and BRS (d = − 6.32; 95% CI − 9.35 to − 3.29 ms/mmHg, p < 0.001) in adults without T2DM (averaged over young and older adults without T2DM), returning to baseline 60 min into recovery. These indices remained unchanged in older adults with T2DM after HIIE and MICE. Older adults with T2DM had lower resting Ln-RMSSD and BRS than aged-matched controls (Ln-RMSSD, d = − 0.71, 95% CI − 1.16 to − 0.262 ms, p = 0.001; BRS d = − 3.83 ms/mmHg), 95% CI − 6.90 to − 0.76, p = 0.01). Conclusions: Cardiovagal modulation following acute aerobic exercise is intensity-dependent only in adults without T2DM, and appears age-independent. These findings provide evidence of cardiac autonomic impairments in older adults with T2DM at rest and following aerobic exercise. [ABSTRACT FROM AUTHOR]

Background: Although there is a very high comorbidity between tobacco dependence and other addictive disorders, there are only few studies examining the implementation and outcomes of a tobacco cessation program in patients with addictive diseases. Therefore, the aim of this study is to investigate to what extent a standardized tobacco cessation program leads to improvements regarding psychological/physical parameters in patients with addiction undergoing therapy and whether there is a reduction in tobacco consumption. Methods: The study took place in a therapeutic community specialized in addiction therapy. A total sample of 56 participants were non-randomly assigned to an intervention group (IG; n = 31) and a treatment as usual group (TAUG; n = 25). The IG participated in a 6-week tobacco cessation program, while the TAUG received no additional treatment. Both groups were assessed for changes in primary outcomes (tobacco dependence, smoked cigarettes per day (CPD), and general substance-related craving) and secondary outcomes (heart rate variability (HRV): root mean square of successive differences, self-efficacy, and comorbid psychiatric symptoms) at two measurement time points (pre- and post-treatment/6 weeks). Results: We observed significant improvements in self-efficacy (F(1,53) = 5.86; p <.05; ηp2 =.11) and decreased CPD in the IG (β = 1.16, ρ <.05), while no significant changes were observed in the TAUG. No significant interaction effects were observed in psychiatric symptoms, general substance-related craving, and HRV. Conclusions: The results highlight the potential benefit of an additional tobacco cessation program as part of a general addiction treatment. Although no improvements in the physiological domain were observed, there were significant improvements regarding self-efficacy and CPD in the IG compared to the TAUG. Randomized controlled trials on larger samples would be an important next step. Trial registration: ISRCTN15684371 [ABSTRACT FROM AUTHOR]

The total electron content (TEC) is a critical parameter of ionosphere morphology. Precise modeling and prediction of the TEC time series can significantly aid the functioning of the Global Navigation Satellite System (GNSS), satellite as well as shortwave communications. An improved Transformer-based TEC prediction model (ITM) is proposed in this study, in response to the high noise characteristics of the temporal data for TEC in the global ionosphere. The ITM model forecasts the global ionospheric TEC data provided by the Center for Orbit Determination in Europe (CODE) for the year 2018. Experimental results indicate that the model obtains an annual average root mean square error of 1.4 TECU, which represents a 6.67 % advancement over the daily forecast product C1PG published by the CODE center. The model also attains an annual average mean absolute error of 1 TECU, representing a 9.09 % improvement over the accuracy of C1PG. The annual average correlation coefficient is 0.98, which indicates a 0.62 % upgrade in C1PG's accuracy. Additionally, the model exhibits a maximum increase of 23.53 % in monthly average root mean square error over C1PG, a maximum increase of 25 % in monthly average mean absolute error, and a maximum increase of 1.55 % in monthly average correlation coefficient. During the more geomagnetically active phases of 2018, the ITM model's forecast accuracy exhibited an overall improvement of 5 % in RMSE, 7.14 % in MAE, and 0.83 % in correlation coefficient R compared to the C1PG product. [ABSTRACT FROM AUTHOR]

Autonomic dysreflexia (AD) is a common autonomic complication of spinal cord injury (SCI) characterized by a sudden increase is blood pressure triggered by peripheral stimulation, such as bladder distention. Iatrogenic AD events often occur during various medical procedures including urodynamic assessments (UDSs) used to evaluate lower urinary tract (LUT) function in individuals with SCI. To date, there are no established clinical practices that would allow early detection of the development of episodes of AD. Heart rate variability (HRV) is a reliable and non-invasive metric for evaluating autonomic regulation of the cardiovascular system, with demonstrated utility in people with SCI during UDSs. We aim to provide a comprehensive evaluation of cardiovascular function during UDS-induced AD using ultra-short-term HRV analysis and identify changes in cardiovascular dynamics to predict the onset of AD. We assessed cardiovascular data in a total of 24 participants with sensorimotor complete SCI above T6 (17 males, 7 females, median age = 43 [36–50] years) who experienced AD during UDS. We used continuous electrocardiographic recordings to evaluate HRV in 60 sec overlapping windows during filling cystometry. The mean of "normal-to-normal" heartbeats (meanNN), its standard deviation (SDNN), and the root mean square of successive differences (RMSSD) were calculated and used in all subsequent analyses. We found that SDNN and RMSSD diminished during the early phase of bladder filling and sharply increased during AD. Using the lowest point of statistical variability in heart rate (i.e., SDNN), we were able to predict AD events within 240 sec (percentile 25–percentile 75: 172–339 sec) before the first systolic blood pressure peak after AD onset (sensitivity = 0.667; specificity = 0.875). Our results indicated a temporary increase in sympathetic activity during the early phase of bladder filling, which is followed by an increase in parasympathetic outflow to the heart when AD occurs. These findings have significant clinical implications that extend beyond the context of UDS and demonstrate the importance of identifying early changes in HRV in order to accurately predict AD episodes in people living with SCI. [ABSTRACT FROM AUTHOR]