Predicting the outcome of a future game between two National Basketball Association (NBA) teams poses a challenging problem of interest to statistical scientists as well as the general public. In this article, we formalize the problem of predicting the game results as a classification problem and apply the principle of maximum entropy to construct NBA maximum entropy (NBAME) model that fits to discrete statistics for NBA games, and then predict the outcomes of NBA playoffs by the NBAME model. The best NBAME model is able to correctly predict the winning team 74.4 percent of the time as compared to some other machine learning algorithms which is correct 69.3 percent of the time.

Huperzine A is an herbal reversible inhibitor of Acetylcholinesterase (AChE). A molecular docking analysis on Huperzine A molecule has been carried out to understand its structure, conformational flexibility, intermolecular interaction and the binding affinity in the active site of AChE enzyme. Further, the charge density distribution of huperzine A molecule (lifted from the active site of AChE) was determined from the high level quantum chemical calculations coupled with charge density analysis. The binding affinity of Huperzine A towards AChE was calculated from the molecular docking; the lowest docked energy is -8.46 kcal/mol. In the active site, huperzine A molecule interacts with acyl binding pocket-Phe330 of AChE, that is, the bicyclo ring group of huperzine A forms an intermolecular interaction with the oxygen atom of main chain of the amino acid residue Phe330 at the distances 3.02 and 3.25 Å respectively. On the other hand, a gas phase study on huperzine A molecule also performed using HF and DFT (B3LYP) methods with the basis set 6-311G**. The molecular structure, conformation, and the charge density distribution of huperzine A molecule in the gas phase have determined using quantum chemical calculations and the charge density analysis. The comparative studies between the gas phase and the active site forms of huperzine A molecule, explicitly reveals the degree of conformational modification and the charge density redistribution of huperzine A when present in the active site. The dipole moment of the molecule in the active site is 6.85 D, which is slightly higher than its gas phase value (5.91 D). The electrostatic potential (ESP) surface of active site molecule clearly shows the strong electronegative and positive ESP regions of the molecule, which are the expected strong reactive locations of the molecule.

The emergence of electric vehicles has brought new issues such as the problem of rolling element bearings (REBs) operating at high speeds. Losses due to these components in mechanical transmissions are a key issue and must therefore be taken into account right from the design stage of these systems. Among these losses, the one induced by the motion of rolling elements , known as drag loss, becomes predominant in high-speed REBs. Although an experimental approach is still possible, it is difficult to isolate this loss in order to study it properly. A numerical approach based on CFD is therefore a possible way forward, even if other issues arise. The aim of this article is to study the ability of such an approach to correctly estimate the drag coefficient associated with the motion of rolling elements. The influence of the numerical domain extension, the mesh refinement, the simplification of the ring shape and the presence of the cage, on the values of the drag coefficient is presented. While it seems possible to compromise on the calculation domain and mesh size, it appears that the other parameters must be taken into account as much as possible to obtain realistic results.

Optimal control has emerged as an indispensable tool in the domain of mechanical robotic systems. The dynamic processes under consideration in this paper are characterized by differential equations with an unknown coefficient. The problem addressed is time-optimal and exhibits bilinear characteristics. To investigate this inverse optimal problem, the classical method has been employed alongside Pontryagin’s Maximum Principle (PMP). This article aims to provide an exact piecewise function for controlling trajectories, specifically accounting for viscous friction. The goal is to determine the reachability set and to find the minimal process time. Notably, no simplifying assumptions were made during the analytical transformations.

Nanoporous membranes promise energy-efficient water desalination. Hexagonal boron nitride (h-BN), like graphene, exhibits outstanding physical and chemical properties, making it a promising candidate for water treatment. We employed Car–Parrinello molecular dynamics simulations to establish accurate modeling of Na+ and Cl- permeation through hydrogen passivated nanopores in graphene and h-BN membranes. In these complex systems the classical potentials cannot properly account for the physics at play. We demonstrate that ion separation works well for the h-BN by imposing a barrier of 0.13 eV and 0.24 eV for Na+ and Cl- permeation respectively, compared to the graphene where the Cl- ion faces a negative barrier of 0.68 eV and is prone toward blockade and Na+ permeation is associated with a slightly negative barrier of 0.03 eV. From the change in the solvation shell, we get the following trend: Na/h-BN > Na/G > Cl/G > Cl/h-BN. We argue that the trend in the permeation barrier changes to Cl-h-BN > Na-h-BN > Na-G > Cl-G due to a combination of several interactions, including the distortion of the water network induced by the ions, the ion-water interaction, and the ion-nanopore interaction. Overall, the desalination performance of h-BN surpasses that of their graphene counterparts.

Accurate diagnosis for the 400 million people with rare diseases is critical for healthcare decisions, prognosis, understanding disease mechanisms, and identification of treatments. Despite advances in genome sequencing, barriers such as high interpretation costs, diagnostic expertise, throughput associated delays, and uncertain variant classifications persist, with demand exceeding capacity. Many variant classification methods focus narrowly on specific consequences, leading to the use of complex integrative pipelines that often overlook transcript variability and lack prediction transparency. To overcome these limitations, we introduce DITTO. This transparent, transcript-aware machine-learning method demonstrates superior overall performance in accuracy, recall, and precision when compared to existing tools. DITTO is publicly available at https://github.com/uab-cgds-worthey/DITTO

Precise monitoring of individual crop growth and health status is crucial for precision agriculture practices. However, traditional manual inspection methods are time-consuming, labor-intensive, and often lack the spatial resolution required for detailed analysis. This research addresses the need for efficient and high-resolution crop monitoring by leveraging Unmanned Aerial Vehicle (UAV) imagery and advanced computational techniques. The primary objective was to develop a methodology for precise identification, extraction, and monitoring of individual corn crops throughout their growth cycle. This was achieved by integrating UAV-derived data with image processing, computational geometry, and machine learning techniques. UAV imagery was ac-quired bi-weekly at altitudes of 40m and 70m, capturing the entire growth cycle of a corn crop from planting to harvest. A time-series Canopy Height Model (CHM) was generated by analyzing the differences between the Digital Terrain Model (DTM) and the Digital Surface Model (DSM) derived from the UAV data. Local spatial analysis and image processing techniques were em-ployed to determine the local maximum height of each crop. Subsequently, a Voronoi data model was developed to delineate individual crop canopies, successfully identifying 13,000 out of 13,050 corn crops in the study area. For enhanced accuracy in canopy size delineation, vegetation indices were incorporated into the Voronoi model segmentation, refining the initial canopy area esti-mates by eliminating interference from soil and shadows. The proposed methodology enables precise estimation and monitoring of crop canopy size, height, biomass reduction, lodging, and stunted growth over time, providing valuable insights for precision agriculture practices. This work contributes to the scientific community by demonstrating the potential of integrating UAV technology, computational geometry, and machine learning for accurate and efficient crop mon-itoring at the individual plant level.

Although Eulerian approaches are standard in computational acoustics, they are less effective for certain classes of problems like bubble acoustics and combustion noise. A different approach for solving acoustic problems is to compute with individual particles following particle motion. In this paper, a Lagrangian approach to model sound propagation in moving fluid is presented and implemented numerically, using three meshfree methods to solve the Lagrangian acoustic perturbation equations (LAPE) in the time domain. The LAPE split the fluid dynamic equations into a set of hydrodynamic equations for the motion of fluid particles and perturbation equations for the acoustic quantities corresponding to each fluid particle. Then, three meshfree methods, the smoothed particle hydrodynamics (SPH) method, the corrective smoothed particle (CSP) method, and the generalized finite difference (GFD) method, are introduced to solve the LAPE and the linearized LAPE (LLAPE). The SPH and CSP methods are widely used meshfree methods, while the GFD method based on the Taylor series expansion can be easily extended to higher orders. Applications to modeling sound propagation in steady or unsteady fluids in motion are outlined, treating a number of different cases in one and two space dimensions. A comparison of the LAPE and the LLAPE using the three meshfree methods is also presented. The Lagrangian approach shows good agreement with exact solutions. The comparison indicates that the CSP and GFD method exhibit convergence in cases with different background flow. The GFD method is more accurate, while the CSP method can handle higher Courant numbers.

Due to the vast conformational space proteins can adopt, accurate and efficient prediction of protein structure remains still a challenging task, coupled with the intricacies of interatomic interactions and the limitations of current computational models in effectively navigating this complex molecular landscape. Additionally, the lack of comprehensive experimental data for all protein structures further exacerbates the difficulty in reliable machine learning-based prediction of the three-dimensional conformations of the proteios building block of life. Geometrically, Cartesian coordinate system (CCS, X, Y and Z) and spherical coordinate system (SCS, ρ, θ and φ) are two interconvertible coordinate systems, and are like two sides of one coin. Since the beginning of Protein Data Bank (PDB) in 1971, CCS has been the default approach to specify atomic positions with X, Y and Z in PDB. In this manuscript, therefore, I present a novel method for the reversible spherical geometric conversion of protein backbone structure coordinate matrices to three independent vectors: ρ, θ and φ. This reversible conversion facilitates lossless extraction of essential structural features from protein backbone structural data, enabling the development of advanced novel algorithms for protein structure prediction in future. In short, this inter-atomic SCS approach offers a comprehensive yet efficient means of representing protein backbone geometry, leveraging spherical coordinates to capture spatial relationships in a compact and intuitive inter-atomic manner, and to provide a robust framework for reversible feature extraction for the ongoing efforts in advancing the field of protein structure prediction, the holy grail of computational structural biology.

As a key mediator of chronic pain, neurotrophin nerve growth factor (NGF) binds to two neurotrophin receptors: p75 neurotrophin receptor (p75NTR) and tyrosine kinase receptor A (TrkA). The formation of the p75NTR-NGF-TrkA complex is implicated in the potentiation of chronic pain signals, making it an attractive target for therapeutic explorations. NGF analogues and monoclonal antibodies (mAbs) targeting NGF represent two distinct approaches in modulating the intricate signaling pathways involved in pain transduction mediated by the p75NTR-NGF-TrkA complex. While NGF analogues offer the advantage of tailored design to fine-tune neurotrophic responses, monoclonal antibodies provide a more systemic and comprehensive blockade of NGF, inhibiting its interactions with both p75NTR and TrkA receptors. However, the use of mAbs may pose challenges related to potential side effects and interference with the physiological functions of NGF. As a result, balancing the benefits and drawbacks of the two approaches is critical for advancing therapeutic strategies towards the alleviation of p75NTR-NGF-TrkA-mediated pain. In this study, therefore, a novel structural and biophysical approach was employed for the design of NGF analogues to suppress p75NTR-NGF-TrkA-related chronic pain signaling. Employing high-throughput structural modeling and biophysics-based intermolecular binding affinity calculations, this article for the first time puts forward a set of NGF analogues, including in particular NGF analogues with four site-specific mutations, for whose dimerizations the K d at 37 ^◦C were reduced by three orders of magnitude (from 10^-9 M to 10^-6 M) compared to the K d at 37 ^◦C for the dimerization of native NGFs. Overall, the integration of structural and biophysical perspectives enhances our understanding of the rational design of NGF analogues as promising candidates for the development of NGF-targeted analgesic therapies, which balances the benefits and drawbacks of anti-NGF antibodies and NGF analogues for advancing therapeutic strategies towards the alleviation of p75NTR-NGF-TrkA-mediated pain.

AgW materials exhibit excellent properties and are widely used as contact materials in low- and medium-voltage switches. In this study, a pre-sintering and infiltration method was employed to pre-sinter W powder with Cu, Ni, and (Cu+Ni) addition in the low temperature range of 950–1050 °C. The low-temperature sintering behaviours of W skeletons with different additives were investigated. Subsequently, AgW70, AgW75, AgW80, and AgW85 materials were prepared through infiltration at 1050 °C. The microstructure morphology and physical properties of high-W contact materials were investigated using a metallographic microscope and scanning electron microscope. The mechanism of low-temperature sintering-infiltration of high-W contact materials was elucidated. The results indicated that pure W and 1% Cu-added W skeletons experience minimal linear shrinkage within the temperature range of 950–1050 °C. The linear shrinkage curves of W skeletons with different additives coincided under the conditions of 950–1000 °C/90 min. At 1050 °C, after sintering for 150 min, the particle boundaries in the W skeleton were fully spheroidised, with a dihedral angle of 120°. At 1050 °C and after 150 min of infiltration, cross-sectional micrographs of the AgW material revealed the presence of irregular Ni layers, where Ni spatially enveloped/encapsulated Ag. With an increase in the W content, the electrical conductivity and relative density of AgW(70–85) materials decreased, whereas the hardness of the materials increased.

Recent discovery of triangular boron Nanotubes makes it a competitor of carbon in many respects. Closed forms of M-polynomial of nanotubes produce closed forms of many degree-based topological indices which are numerical parameters of the structure and, in combination, determine properties of the concerned nanotubes. In this report, we give M-polynomials of triangular boron nanotubes and recover many important topological degree-based indices of these nanotubes. We also plot surfaces associated to these nanotubes.

In 1975, Fuller and Tabor have shown that roughness can destroy macroscopic adhesion. This means that in spite of the presence of adhesion at the microscopic scale, the macrosopic force of adhesion vanishes. The mechanism of vanishing macroscopic adhesion is very simple: during approach of elastic bodies, asperities are elastically deformed so strongly that after unloading they destroy the microscopic adhesive junctions. However, both in the moment of formation of microscopic adhesive junctions in the loading phase and their destruction during unloading, mechanical energy disappears. This means that the microscopic adhesion makes the contact dissipative even if there is no macroscopic force of adhesion. In particular, the force-distance dependency during indentation and pull-off do not coincide with each other showing some "adhesive hysteresis". When a ball rolls on such rough surface, there will be a final energy dissipation due to formation of a new contact at the frontline of the contact and its destruction at the rear part. Thus, microscopic adhesion will lead to appearance of rolling friction in an apparently non-adhesive contact. In the present paper, we calculate the approach and pull-off dependencies of force on distance, the dissipated energy in one loading-unloading cycle and estimate the force of rolling friction due to microscopic adhesion.

From a structural point of view, understanding interfacial electrostatic features of ligand-receptor complexes is crucial for biophysics-based design of therapeutics with improved efficacy and safety. Here, with a high-throughput structural feature extraction approach, this article reports a set of electrostatic structural features from glucagon-like peptide-1 (GLP-1) and GLP-1 receptor (GLP-1R) complex structures determined using experimental tools. Leveraging a set of computational structural biophysical analyses, this article systematically characterized the electrostatic interactions within the GLP-1-GLP-1R complexes with two sets of criteria to identify interfacial salt bridges and hydrogen bonds. Overall, the results here reveal intricate details of electrostatic interactions critical for GLP-1 binding to its receptor GLP-1R, providing biophysical insights into the stabilization of the GLP-1-GLP-1R complex structure and the molecular basis of GLP-1/GLP-1R signaling. Furthermore, the electrostatic structural features extracted from GLP-1 and GLP-1R complex structures are useful in the development of a machine learning-based ligand-receptor binding affinity calculating model, i.e., a GLP-1-GLP-1R-specific general intermolecular binding affinity calculator (GIBAC), paving the way for accelerated discovery and structure-based design of drug candidates targeting the GLP-1/GLP-1R system with improved efficacy and safety.

Considering that cryptocurrencies are now present in practically every financial transaction because they are widely accepted as an alternate means of making payments and exchanging currencies, academics and economists have more opportunities to study cryptocurrency prices. Over the years, investors, traders and investment banks have found it difficult to predict the closing daily price of Ethereum due to its rapid price fluctuation. The daily closing price of cryptocurrency is essential to consider when trading or investing in Ethereum. This report focuses on carrying out a comparative study of the predictive capabilities of deep machine learning algorithms with a stacking ensemble modelling framework using daily historical observations of the price of Ethereum obtained from Coindesk, tweets extracted from Twitter ranging from the 1st of August 2022 to the 8th of August 2022 and other five covariates (closing price lag1, closing price lag2, noltrend, daytype and month) engineered from the closing price of Ethereum. Seven models are used to compute the forecasts for the daily closing price of Ethereum; these are the recurrent neural network, ensemble stacked recurrent neural network, gradient boosting machine, generalized linear model, distributed random forest, deep neural networks and stacked ensemble for gradient boosting machine, generalized linear model, distributed random forest and deep neural networks. The main evaluation metric used is the mean absolute error. According to MAE, RNN forecasts outperform the other model’s forecasts in this study, producing an MAE of 0.0309.

The Vu Gia - Thu Bon River Basin (VG-TB) is confronting numerous challenges related to water security (WS), particularly in the face of the impacts of climate change. These challenges manifest in salinity intrusion, altered rainfall patterns, and reduced water supply in downstream areas. To assess the current state of water security in the basin, the study employed statistical analysis methods, Process Analysis Method (PAM), SMART, and Analytic Hierarchy Process (AHP) to develop a comprehensive Assessment Framework for Water Security (AFWS) in the VG-TB. The AFWS encompasses five key dimensions, 17 indicators, and 28 variables, aligning with the UN-Water definition of water security and addressing the Sustainable Development Goal 6 (SDG6) criteria for global water sustainability. It also adheres to the Asian Development Bank's (ADB) approach to water security assessment as outlined in the Asian Water Development Outlook (AWDO) reports. This allows for the computation of a comprehensive Water Security Index (WSI) for specific regions, serving as a foundation for decision-making and policy formulation aimed at enhancing water security in the context of climate change and facilitating sustainable basin development in the future.

Every finite simple group P can be generated by two of its elements. Pairs of generators forP are available in the Atlas of finite group representations as (not necessarily minimal) permutation representations P . It is unusual but significant to recognize that a P is a Grothendieck’s dessin d’enfant D and that a wealth of standard graphs and finite geometries G - such as near polygons and their generalizations - are stabilized by a D. In our paper, tripods P − D − G of rank larger than two,corresponding to simple groups, are organized into classes, e.g. symplectic, unitary, sporadic, etc (as in the Atlas). An exhaustive search and characterization of non-trivial point-line configurationsdefined from small index representations of simple groups is performed, with the goal to recognize their quantum physical significance. All the defined geometries G's have a contextuality parameterclose to its maximal value 1.

In this paper we describe a method which combines sentiment analysis with machine learning techniques and/or multivariate statistical analysis. By applying this methodology it is possible to classify a collection of texts into two or more groups or clusters. On the basis of a number of previously defined clusters, the novelty of the outlined approach is the use of the sentiment analysis results as input to the machine learning model or multivariate statistical analysis. Once the classifier has been obtained, we can assign a given text into one of the pre-established clusters. The groups or clusters can represent different time periods, classes of texts transcribed from different conversations, etc. The method is illustrated through an example taken from one of the two studies in which we have applied this methodology. In one of the studies, the method was used to classify press news of a volcanic eruption, while in the other study it was used to classify the conversations recorded between a chatbot with different kinds of speakers (humans or chatbots). This last study was the seminal work in which we introduced this methodology.

The apicomplexan parasite, Sarcocystis neurona causes the degenerative neurological equine protozoal myeloencephalitis (EPM) disease of horses. Due to its host range expansion, S. neurona is an emerging threat that requires close monitoring. In apicomplexans, protein kinases (PKs) have been implicated in a myriad of critical functions such as host cell invasion, cell cycle progression and host immune responses evasion. Here, we used various bioinformatics methods to define the kinome of S. neurona and phylogenetic relatedness of its PKs to other apicomplexans. Further, three-dimensional (3D) homology models for selected S. neurona putative PKs were constructed and evaluated for inhibitor docking. We identified 92 putative PKs clustering within the AGC, CAMK, CK1, CMGC, STE, TKL, aPK and OPK groups. Although containing the universally conserved PKA (AGC group), S. neurona kinome was devoid of PKB and PKC, but contained the six apicomplexan conserved CDPKs (CAMK group). The OPK group was represented by ROPKs 19A, 27, 30, 33, 35 and 37, but was devoid of the virulence-associated ROPKs 5, 6, 18 and 38. Two out of the three S. neurona CK1 enzymes had high sequence similarities to T. gondii TgCK1-α and TgCK1-β and the Plasmodium PfCK1. Docking of four inhibitors onto homology models of putative ROP27 and PKA indicated that inhibition of S. neurona PKs is feasible, but needs to be experimentally tested. The essentiality of apicomplexan PKs makes the elucidation of S. neurona kinome a key milestone for development of novel therapeutics for EPM.

In this paper, the synthesis of two novel luminescent Eu3+ ion complexes [Eu(TFT)3(phen) (1) and Eu(TFT)3(bpy)•Hex (2)] based on the combination of 2-(2,2,2-trifluoroethyl)-1-tetralone (TFT), containing n-donor ligands (1,10-phenanthroline or 2,2'-Bipyridine) and Eu3+ ion is reported herein, and their structural features are discussed on the basis of X-ray crystallographic and thermal analyses. We observed that the ligands transfer energy effectively to the metal center by fluorescence, IR and UV spectrograms studies. The structures and properties of complexes 1-2 were optimized by the DFT theoretical calculation, and the calculation results were consistent with the experimental X-ray structure data and spectral analysis.

This research study focuses on addressing practical optimization challenges in audio-visual content using advanced computational intelligence methods, with a specific emphasis on privacy-preserving issues. The research will be presented as a proposal and can be conducted based on the provided ideas. Computational intelligence encompasses various approaches, including evolutionary algorithms, learning methods, fuzzy systems, and neural networks, which have become essential tools for tackling complex engineering optimization problems due to computational expenses, dimensional complexities, and interdisciplinary integration. The research objectives include a thorough investigation of optimization challenges in audio-visual content, the delineation of problem characteristics, and the development of relevant methodologies based on these specifications. The main goals of the study, titled "Advanced Computational Intelligence Assisted Less-Expensive Privacy-Preserving Optimization," encompass the development of a metamodel-based learning algorithm integrated with evolutionary computation for privacy-preserving optimization, less-expensive signal watermarking optimization using hybrid metamodeling and evolutionary algorithms, and a closed-loop robust intelligent PID control system applied in real-time dynamic signal watermarking. Additional objectives may be defined as the research progresses and further background review is conducted.

The susceptible-infected-recovered-vaccinated-deceased (SIRVD) epidemic compartment model extends the SIR model to include the effects of vaccination campaigns and time-dependent fatality rates on epidemic outbreaks. It encompasses the SIR, SIRV, SIRD, and SI models as special cases, with individual time-dependent rates governing transitions between different fractions. We investigate a special class of exact solutions and accurate analytical approximations for the SIRVD and SIRD compartment models. While the SIRVD and SIRD equations pose complex integro-differential equations for the rate of new infections and the fractions as a function of time, a simpler approach considers determining equations for the sum of ratios for given variations. This approach enables us to derive fully exact analytical solutions for the SIRVD and SIRD models. For nonlinear models with a high-dimensional parameter space, such as the SIRVD and SIRD models, analytical solutions, exact or accurately approximative, are of high importance and interest: not only as suitable benchmarks for numerical codes, but especially as they allow us to understand the critical behavior of epidemic outbursts as well as the decisive role of certain parameters. In the second part of our study, we apply a recently developed analytical approximation for the SIR and SIRV models to the more general SIRVD model. This approximation offers accurate analytical expressions for epidemic quantities, such as the rate of new infections and the fraction of infected persons, particularly when the cumulative fraction of infections is small. The distinction between recovered and deceased individuals in the SIRVD model affects the calculation of the death rate, which is proportional to the infected fraction in the SIRVD/SIRD cases but often proportional to the rate of new infections in many SIR models using a posteriori approach. We demonstrate that the temporal dependence of the infected fraction and the rate of new infections differs when considering the effects of vaccinations and when the real-time dependence of fatality and recovery rates diverge. These differences are highlighted for stationary ratios and gradually decreasing fatality rates. \Revised{The case of stationary ratios allows one to construct a new powerful diagnostics method to extract analytically all SIRVD model parameters from measured COVID-19 data of a completed pandemic wave.

Maritime data not only identify financial resources that can significantly enhance the efficiency of shipping companies but also play a pivotal role in promoting eco-friendly and sustainable shipping practices. However, active corporate strategies are required to include maritime data essential for the commercial operation of autonomous ships in the form of corporate assets by transparent evaluating the data. The aim of this study is to review previous studies on da-ta-valuation models, identify a valuation model suitable for maritime business, consider the characteristics of maritime data. The analytic hierarchy process (AHP) method is used to derive priorities for valuing maritime data assets, with emphasis placed on the characteristics of mari-time data, followed by the character of the future-oriented maritime-data market and the da-ta-valuation model. The results obtained that the most important factors in selecting a maritime data-valuation model by analyzing the AHP method were identified as the characteristics of the maritime data(M1). The next most important factors analyzed were the features of the mari-time-data market(M2) and the features of the maritime data-valuation model(M3) in order. In addition, the characteristics of maritime data were preferentially considered among the main criteria, and the market approach (A2) was selected as the most optimal valuation model. The potential impact of this implementation could contribute to the establishment of an intelligent technology market by estimating the value of data and developing a platform for maritime data trading, allowing for more efficient data sharing and utilization by maritime autonomous sur-face ship(MASS).

Brain is the most complex organ in the human body and it is divided into two hemispheres - left and right hemispheres. Left hemisphere is responsible for control of right side of our body whereas right hemisphere is responsible for control of left side of our body. Brain image segmentation from different neuroimaging modalities is one of the important parts in clinical diagnostic tools. Neuroimaging based digital imagery generally contain noise, inhomogeneity, aliasing artifacts, and orientational deviations. Therefore, accurate segmentation of brain images is a very difficult task. However, the development of accurate segmentation of brain images is very important and crucial for a correct diagnosis of any brain related diseases. One of the fundamental segmentation tasks is to identify and segment inter-hemispheric fissure/mid-sagittal plane, which separate the two hemispheres of the brain. Moreover, the symmetric/asymmetric analyses of left and right hemispheres of brain structures are important for radiologists to analyze diseases such as Alzheimer's, Autism, Schizophrenia, Lesions and Epilepsy. Therefore, in this paper we have analyzed the existing computational techniques used to find brain symmetric/asymmetric analysis in various neuroimaging techniques (MRI/CT/PET/SPECT), which are utilized for detecting various brain related disorders.

Caveolin-1 (Cav-1) is 22 kDa caveolae protein, acts as a scaffold within caveolar membranes. It interacts with alpha subunits of G-protein and thereby regulates their activity. Earlier studies reported elevated or up-regulated levels of caveolin-1 in the serum of prostate cancer patients. Secreted Cav-1 promotes angiogenesis, cell proliferation and anti-apoptotic activities in prostate cancer patients. Cav-1 upregulation is mainly related to prostate cancer metastasis. Keeping above facts in view, the present study was designed to explore Cav-1 as a target for prostate cancer therapy using computational approach. Molecular docking, structural base molecular modelling and molecular dynamics simulations were performed to investigate Cav-1 inhibitors. A predictive model was generated and validated to establish a stable structure. ZINC database of biogenic compounds was used for induced fit docking (IFD) and high throughput virtual screening. The H-bond interactions of the compounds with active site residues of Cav-1 were estimated by IFD and 100 ns long molecular dynamic simulations. The reported compounds showed significant binding and thus can be considered as potent therapeutic inhibitors of Cav-1. This study provides a valuable insight into biochemical interactions of Cav-1 for therapeutic applications and warrants for experimental validation of the predicted ‘active(s)’.

The application of dry lubrication in rolling contacts is challenging due to wear. In previous studies graphene platelets applied as dry lubricants on the surfaces of angular contact ball bearings demonstrated superior properties. These specific bearings, experiencing both rolling and spinning motion, create more severe conditions for dry lubricants. The applied graphene platelets have a thickness of few graphene layers in the nm range and a diameter in the µm range. Such platelets can be produced by mechanical exfoliation from graphite. To delve deeper into the lubrication effects, investigations were carried out using a milli tribometer. In the tests, a fixed steel ball is sliding against an oscillating counterpart under defined load. During the measurements, the applied load and tangential forces on the ball are recorded to calculate the friction. In our case, a steel ball with a diameter of 6 mm was used against graphene-based films on flat bearing surfaces (axial bearing washer). Comparative investigations included nano graphite particles and fullerene as dry lubricants, in addition to graphene platelets of various staple thicknesses. To increase the adhesion of the films to the surfaces, a pre-rolling process was implemented. Afterwards, the friction on the compressed films was measured. The results indicate that the pre-rolling process effectively reduces the friction of the system. After testing, the surfaces underwent analysis using laser scanning microscopy to assess the formed films, wear, and material transfer. It has been demonstrated that the pre-rolling process leads to the formation of a very thin compacted film with surface protective properties. On the ball as counterpart, the graphene platelets generate a transfer film on the contacting surface.

True contact between solids with randomly rough surfaces tends to occur at a large number of microscopic contact patches. So far, two scaling regimes have been identified for the number density n(A) of contact-patch sizes A in elastic, non-adhesive, self-affine contacts. At small A, n(A) is approximately constant, while n(A) decreases as a power law at large A. Using Green’s function molecular dynamics, we identify a characteristic (maximum) contact area Ac above which a superexponential decay of n(A) becomes apparent if the contact pressure is below the pressure p_cp at which contact percolates. We also find that A_c increases with load relatively slowly far away from contact percolation. Results for A_c can be estimated from the stress autocorrelation function G_σσ (r) with the following argument: the radius of characteristic contact patches, r_c, cannot be so large that G_σσ (r_c) is much less than p_c². Our findings provide a possible mechanism for the breakdown of the proportionality between friction and wear with load at large contact pressures and/or for surfaces with a large roll-off wavelength.

This study introduces a novel computational approach for testing conditional independence (BB CI test) within causal Directed Acyclic Graphs (DAGs), leveraging Bayesian non-parametric bootstrap and machine learning techniques. Our method offers an alternative for validating the assumptions underpinning causal DAGs. Through simulation studies and an industrial case analysis, we demonstrate the test procedure in accurately assessing conditional independence, comparing it with the Generalized Covariance Measure (GCM) test. Our findings suggest that the BB CI test is advantageous in scenarios where existing methods may falter due to violations of model assumptions. This research contributes to the causal inference literature by providing a computational tool for researchers and practitioners to validate causal models.

Count data analysis presents unique challenges due to its discrete nature, often exhibiting excessive zeros and overdispersion. To address these complexities, count models, such as Poisson regression and Negative Binomial regression, have been developed, enabling modeling and prediction of count-based phenomena. Additionally, it’s important to notice that zero inflation, a phenomenon commonly observed in count data, requires specialized techniques for robust analysis. This article provides an overview of count data and count models, explores zero inflation, introduces Likelihood Ratio Tests, and explains how the Vuong Test can be used as a model selection criteria. Furthermore, we created a Vuong Test implementation from scratch using the Python programming language. This implementation enhances the accessibility and applicability of the Vuong Test in real-world scenarios, providing a valuable contribution to the academic community, since Python didn’t have an implementation of this statistical test.

Predictive numerical models in the study of ground-borne vibrations generated by railway sys-tems have traditionally relied on the segmented approach of subsystems. In this approach, loads are individually applied, and the cumulative effect of rolling stock is obtained through superposi-tion. While this method serves to mitigate computational costs, it may not fully capture the com-plex interactions involved in ground-borne vibrations. Recent advancements in computational and software tools have enabled the development of more sophisticated vibrational pollution models. These advanced models encompass the entire dynamic system, from the rolling stock to the terrain, allowing for continuous simulations with a defined time step. Furthermore, the incorporation of computational contact tools between various ele-ments not only ensures temporal accuracy but also extends the analysis to the frequency domain. This paper explores the evolution of predictive numerical models in the context of ground-borne vibrations generated by trains on ballasted tracks. It highlights the shift from segmented models to continuous simulations, demonstrating the progressive advancement towards more comprehen-sive and accurate representations of railway-induced and generated vibrations in the track sur-roundings as an additional way of evaluate sustainability of infrastructures. In particular, this development of a numerical model from its inception aimed to expand upon ex-isting emission - prediction models by enriching the data with frequency-domain information. This approach has been driven by the aspiration to bridge the gap between numerical predictions and measured signals, striving for a higher level of accuracy in our obtained results. This model can predict the impact of a high-speed rail (HSR) vehicle passing on its own track. It possesses sufficient information in both the time and frequency domains to precisely characterize vibrations. This initiative marks a pivotal advancement, enabling us to more effectively capture the intricacies of ground-borne vibrations and their impact on the surrounding environment due to a deeper comprehension of the occurrences in the frequency domain, there's a heightened ca-pability to accurately characterize vibrations.

The relationship between pangolin-CoV and SARS-CoV-2 has been a subject of debate. Further evidence of a special relationship between the two viruses can be found by the fact that all known COVID-19 viruses have abnormally hard outer shell (low M disorder; i.e., low content of intrinsically disordered residues in the membrane (M) protein) that so far was found in CoVs associated with burrowing animals, such as rabbits and pangolins, in which transmission involves virus remaining in buried feces for a long time. While a hard outer shell is necessary for viral survival, a harder inner shell could also help. For this reason, the N disorder range of pangolin-CoVs, not bat-CoVs, more closely matches that of SARS-CoV-2 especially when Omicron is included. The low N disorder (i.e., low content of intrinsically disordered residues in the nucleocapsid (N) protein), first observed in pangolin-CoV-2017 amd later in Omicron, is associated with attenuation according to the Shell-Disorder-Model. Our experimental study revealed that pangolin-CoV-2017 and SARS-CoV-2 Omicron (XBB.1.16 subvariant) show similar attenuations with respect to viral growth and plaque formation. Subtle differences have been observed that are consistent with disorder-centric computational analysis.

Water footprint has been widely used to illustrate the consumption of water in many situations; for instance, in products, processes or regions of interest. In this work, we analyzed – using a sensitivity analysis approach – the effect of some variables in the calculation of the water footprint in the viticulture in Brazilian Serra Gaúcha (the major producing region of Brazilian Wine).The classical Penman-Monteith model for evapotransporation was considered, with uncertainties in some parameters (dead mulch covering fraction in the vineyard, maximum temperatures for some months, altitudes and latitudes of the site). The sensitivity analysis was conducted using the SAFE toolbox under Octave framework. The results indicated that the the portion of the water footprint corresponding to the evapotranspiration is more sensitive to the values of mulch covering fraction and the altitude of the site in comparison with the latitude and the maximum temperatures.

Kiribati is a Pacific Island nation with a widely dispersed population and one of the highest rates of leprosy worldwide. Single dose rifampicin post exposure prophylaxis (SDR-PEP) of leprosy contacts has reduced new case detection rates in controlled trials. In 2018, a SDR-PEP programme was introduced in Kiribati that included screening and chemoprophylaxis of household contacts of leprosy cases both retrospectively (2010-2017) and prospectively (2018 onwards). We conducted a retrospective audit to determine comprehensiveness, timeliness and feasibility of the SDR-PEP programme. Overall, 13,643 household contacts were identified (9,791 in the retrospective and 3,850 in the prospective cohort). In the retrospective cohort, 1,044 (11%) contacts were absent, 403 (4%) were ineligible for SDR and 42 new cases were detected (0.4%) Overall SDR coverage was 84.7%. In the prospective cohort, 164 (4%) contacts were absent, 251 (7%) were ineligible for SDR and 23 new cases were diagnosed (0.6%). Overall, SDR coverage was 88.1%. Across both cohorts, there were a total of 23 SDR refusals. The median time to SDR ad-ministration was 220 days (IQR 162-468) and 120 days (IQR 36-283) for the retrospective and prospective cohorts respectively. SDR was readily accepted in both cohorts. The new case detec-tion rate (0.5%) is consistent with that seen in other studies. Overall SDR coverage in both the retrospective and prospective phases met programmatic expectations.

History is often thought to be dull and boring – where large numbers of facts are memorized for passing exams. But the past informs the present and future, especially in delineating the context surrounding specific events that, in turn, help provide a deeper understanding of their causes and implications. Scientific progress (whether incremental or breakthroughs) is built upon prior work. Chronological examination of computational chemistry’s evolution reveals the existence of major “epochs” (e.g., transition from semi-empirical methods to first principles calculations), and the centrality of key ideas (e.g., Schrodinger equation and Born Oppenheimer approximation) in potentiating progress in the field. The longstanding question of whether computing power (both capacity and speed) or theoretical insights play a more important role in advancing computational chemistry was examined by taking into account the field’s development holistically. Specifically, availability of large amount of computing power at declining cost, and advent of graphics processing unit (GPU) powered parallel computing are enabling tools for solving hitherto intractable problems. On the other hand, this essay argues (using Born Oppenheimer approximation as an example) that theoretical insights’ role in unlocking problems through simple (but insightful) assumptions is often overlooked. Collectively, the essay should be useful as a primer for appreciating major development periods in computational chemistry, from which counterfactual questions illuminate the relative importance of theoretical insights and advances in computer science in moving the field forward.

Lipid droplet (LD) accumulation in hepatocytes is one of the major symptoms associated with fatty liver disease. Mitochondria play a key role in catabolizing fatty acids for energy production through β-oxidation. The interplay between mitochondria and LD assumes a crucial role in lipid metabolism, while it is obscure how mitochondrial morphology affects systemic lipid metabolism in the liver. We previously reported that cilnidipine, an already existing anti-hypertensive drug, has potency to prevent pathological mitochondrial fission by inhibiting protein-protein interaction between dynamin-related protein 1 (Drp1) and filamin, an actin-binding protein. Here, we found that cilnidipine and its new dihydropyridine (DHP) derivative, 1,4-DHP, which lacks Ca2+ channel blocking action of cilnidipine, prevent the palmitic ac-id-induced Drp1-filamin interaction, LD accumulation and cytotoxicity of human hepatic HepG2 cells. Cilnidipine and 1,4-DHP also suppressed the LD accumulation accompanied by reducing mitochondrial contact with LD in obese model and high fat diet-fed mouse livers. These results propose that targeting Drp1-filimin interaction becomes a new strategy for the prevention or treatment of fatty liver disease.

This paper explores the transformative impact of computational pharmaceutics, integrating AI, multi-scale modeling, quantum computing, AI-driven drug discovery, and blockchain frameworks. Molecular dynamics simulations provide insights into atomic behaviors crucial for drug design. Quantum computing reduces computational costs for simulating protein-drug interactions. AI and Graph Neural Networks accelerate drug discovery and personalized medicine. Blockchain frameworks facilitate secure pharmacogenetic data sharing. These advancements revolutionize drug development, offering unprecedented efficiency, innovation, and personalized treatments.

Decades ago, when computational was expensive and limited, the structural design was mostly performed by hand calculations using simple mathematical models. For example, it was a common practice to design a structure as complex as the wing of an aircraft by simple beam analysis. However, ever since the classic paper by Turner et al., due to a rapid increase in computational, more complex mathematical models are being used to simulate the physical behavior of complex structural components. To solve intractable problems unsolvable by hand calculations, numerical techniques like Finite Element Analysis (FEA), Computational Fluid Dynamics (CFD), Finite Difference Method etc. are being employed. In fact, the availability of these methods has led to the development of an entirely new area of research known as Multidisciplinary Design Optimization (MDO) where various disciplines are considered in an optimization problem. The most important question while using a mathematical model to represent practical industrial problems is to what extent these models represent the real-life situation. Computational models are always built on upon assumptions. Simply at looking at the simulation outcomes i.e. the graphical and numerical results, it is often very difficult to ensure if the underlying assumption holds and that the results are reliable. This has led to the development of another field of research known as Verification and Validation (called V&V in short).

One of the industries with the fastest rate of growth is healthcare, and this industry's enormous data requires extensive cloud storage. The cloud may offer some protection, but there is no assurance that data owners can rely on it for refuge and privacy amenities. Therefore, it is essential to offer security and privacy protection. Increased customer satisfaction with security and privacy preservation is crucial since healthcare big data and its sources are stored in the cloud and contain increasingly private and sensitive information. However, maintaining privacy and security in an untrusted green cloud environment is difficult, thus the data owner should have complete data control. A new work SecPri-BGMPOP(security and privacy of Boost graph Convolutional Network -Pinpointing-Optimization Performance) is suggested that can offer a solution that involves several different steps in order to handle the numerous problems relating to security and protecting privacy. Initially Boost Graph Convolutional Network Clustering (BGCNC) algorithm, which reduces computational complexity in terms of time and memory measurements, is first applied to the input dataset to begin the clustering process. Second, enlarge by employing a piece of the magnifying bit string to generate a safe key, pinpointing based encryption avoids amplify leakage even if a rival or attacker decrypts the key or asymmetric encryption. Finally, to determine the accuracy of the method, an optimal key was created using a meta-heuristic algorithmic framework called Hybrid fragment horde bland lobo Optimization (HFHBLO). Our proposed method currently kept in a cloud environment, allowing analytics users to utilize it without risking their privacy or security.

One of the central criteria for free will is “Could I have done otherwise?” But because of a temporal asymmetry in human choice, the question makes no sense. The question is backward-looking, while human choices are forward-looking. At the time when any choice is actually made, there is as of yet no action to do otherwise. Expectation is the only thing to contradict (do other than). So the ability to do something not expected by the ultimate expecter, Laplace’s demon, is a better criterion for free will. If human action is fundamentally unpredictable, then we have free will. Scientists have studied a form of fundamental unpredictability, known as undecidability. The features that make a system capable of undecidable dynamics have been identified: program-data duality; potential to access an infinite computational medium; and the ability to implement negation. Humans have all three of these features, so we very likely are fundamentally unpredictable, so we have free will.

Based on a very fast numerical procedure for the determination of the subsurface stress field beneath frictional contacts of axisymmetric elastic bodies under arbitrary 2D oblique loading, the contact mechanical influences of loading parameters and contact profile geometry on the Smith-Watson-Topper (SWT) fatigue crack initiation parameter in elastic fretting contacts with superimposed normal and tangential oscillations are studied in detail. The efficiency of the stress calculation allows for a comprehensive physical analysis of the multi-dimensional parameter space of influencing variables. It is found that a superimposed normal oscillation of the contact can significantly increase or decrease the SWT parameter, depending on the initial phase difference and frequency ratio between the normal and tangential oscillation. Written in proper non-dimensional variables, the rounded flat punch always exhibits smaller values of the SWT parameter, compared to a full paraboloid with the same curvature, while the truncated paraboloid exhibits larger values. A small superimposed profile waviness also significantly increased or decreased the SWT parameter, depending on the amplitude and wave length of the waviness. While both the load protocol and the profile geometry can significantly alter the SWT parameter, the coupling between both influencing factors is weak.

African swine fever (ASF) is a viral infection of pigs and represents a major threat to animal health and trade. Due to the high tenacity of the causative virus also in carcasses of wild boar, contacts of wild boar with infectious carcasses are regarded an important driver of the so-called habitat cycle. The latter is believed to play a major role in maintaining the present ASF situation in wild boar in Europe. Therefore, search campaigns and timely removal and disposal of carcasses are considered important disease control approaches. If timely disposal is not feasible due to logistic reasons, deterrence of wild boar could be a provisionary option. The performance of seven deterrents (physical and chemical) was tested in a forest near Greifswald, Germany. Carcasses as entities of attraction for wild boar were substituted by luring sites. It could be demonstrated that certain physical (LED-Blinkers, aluminum stripes) and chemical (Wildschwein-Stopp™, Hukinol™) deterrents are capable of reducing significantly the odds of wild boar contacts to one third. It is recommended to carry a choice of the aforementioned, reasonable and easy to apply deterrents, when carcass search campaigns are launched in case of an outbreak of ASF in wild boar.

Deep learning techniques, such as convolutional neural networks (CNN), generative adversarial networks (GAN), and graph neural networks (GNN), have over the past decade changed the ac-curacy of prediction in many diverse fields. In recent years, the application of deep learning tech-niques in computer vision tasks in pathology demonstrated extraordinary potential in assisting clinicians, automating diagnosis, and reducing costs for patients. Formerly unknown pathologi-cal evidence, such as morphological features related to specific biomarkers, copy number varia-tions, and other molecular features, were also able to be captured by deep learning models. In this paper, we review popular deep learning methods and some recent publications about their appli-cations in pathology.

Helical (frontier) molecular orbitals [Chem. Sci. 2013, 4, 4278] have been reported almost a decade ago. Yet, helical molecular spin densities [Mol. Phys. 2022, e2157774] have been observed by us only very recently. In this work, we have observed that some chiral boron clusters (B–16, B–20, B–24, and B–28) can simultaneously have helical molecular orbitals and helical spin densities. To our best knowledge, it is the first time we have discovered that inorganic boron clusters assume such an unprecedented property. We have unambiguously unraveled that it is chiral Jahn-Teller distortion of quasi-planar boron clusters that drives the formation of helical molecular spin densities. More interestingly, we have shown that elongation/enhancement of helical molecular orbitals can be achieved by simply adding more building blocks via a linker. Aromaticity properties of these boron clusters are also discussed. Implication of this work is straightforward that boron clusters may find potential applications in spintronics, such as molecular magnets.

Many clinical research datasets have a large percentage of missing values that directly impacts their usefulness in yielding high accuracy classifiers when used for training in supervised machine learning. While missing value imputation methods have been shown to work well with smaller percentages of missing values, their ability to impute sparse clinical research data can be problem specific. We previously attempted to learn quantitative guidelines for ordering cardiac magnetic resonance imaging during the evaluation for pediatric cardiomyopathy, but missing data significantly reduced our usable sample size. In this work, we sought to determine if increasing the usable sample size through imputation would allow us to learn better guidelines. We first review several machine learning methods for estimating missing data. Then, we apply four popular methods (mean imputation, decision tree, k-nearest neighbors, and self-organizing maps) to a clinical research dataset of pediatric patients undergoing evaluation for cardiomyopathy. Using Bayesian Rule Learning (BRL) to learn ruleset models, we compared the performance of imputation-augmented models versus unaugmented models. We found that all four imputation-augmented models performed similarly to unaugmented models. While imputation did not improve performance, it did provide evidence for the robustness of our learned models.

In the pre era of synthetic antibodies, pharmaceutical companies depend on finding novel drugs from medicinal plants and other traditional resources; while in present, technological advances in biology, computer and robotics give the researchers the ability to rewrite and edit DNA in order to synthesize very large sets of drug candidates; these novel and improved candidates serves the basis for creating another library of drug candidates and so on until we find the right biomolecule for the disease of interest. all these technologies combined together to synthesize therapeutic antibodies for many types of cancer, autoimmune diseases, and infectious diseases, that can address diseases much more readily to very rapidly get therapeutics into patients so that we can potentially have an impact on disease. The antibodies mechanism is recognize and bind to disease cells and pinpoint the immune system to attack those cells effectively. Now a days, they dependent on computational approach to guide and accelerate the process of antibodies engineering by combination of selection system and use of high-throughput data acquisition and analysis to build and construct populations of next generation antibodies that are thermo-stable, non-immunogenic as possible, and to be administered to many humans as possible. In this review, I will discuss the latest in silico methods for antibodies engineering.

Depth-sensing technology has led to broad applications of inexpensive depth cameras that can capture human motion and scenes in 3D space. Background subtraction algorithms can be improved by fusing color and depth cues, thereby allowing many issues encountered in classical color segmentation to be solved. In this paper, we propose a new fusion method that combines depth and color information for foreground segmentation based on an advanced color-based algorithm. First, a background model and a depth model are developed. Then, based on these models, we propose a new updating strategy that can eliminate ghosting and black shadows almost completely. Extensive experiments have been performed to compare the proposed algorithm with other, conventional RGB-D algorithms. The experimental results suggest that our method extracts foregrounds with higher effectiveness and efficiency.

I review previous attempts, including recent ones, to introduce technical aspects of digital information and computation into the discussion of ethics. I survey some limitations and advantages of these attempts to produce guiding principles at different scales. In particular, I briefly introduce and discuss questions, approaches, challenges, and limitations based on, or related to, simulation, information theory, integrated information, computer simulation, intractability, algorithmic complexity, and measures of computational organisation and sophistication. I discuss and propose a set of features that ethical frameworks must possess in order to be considered well-grounded, both in theoretical and methodological terms. I will show that while global ethical frameworks that are uncomputable are desirable because they provide non-teleological direction and open-ended meaning, constrained versions should be able to provide guidelines at more local and immediate time scales. In connection to the ethics of artificial intelligence, one point that must be underscored about computational approaches is that (General) AI should only embrace an ethical framework that we humans are willing to adopt. I think that such a framework is possible, taking the form of a general and universal (in the sense of computation) framework built from first computational principles.

A central hypothesis on brain functioning is that plasticity regulates the signals transfer function by modifying the efficacy of synaptic transmission. In the cerebellum, granular layer has been shown to control the gain of signals transmitted through the mossy fiber pathway. Until now, the impact of plasticity on incoming activity patterns was analyzed by combining electrophysiological recordings in acute cerebellar slices and computational modeling, unraveling a broad spectrum of different forms of synaptic plasticity in the granular layer, often along with forms of intrinsic excitability changes. Here, we attempt to provide a brief overview of the most prominent forms of plasticity at excitatory synapses formed by mossy fibers onto principal neurons (granule cells, Golgi cells and unipolar brush cells) in the granular layer. Specifically, we will highlight current understanding of the mechanisms and their functional implications of the synaptic and intrinsic plasticity, providing valuable insights into how inputs are processed and reconfigured at the cerebellar input stage.

This study investigates the stochastic dynamics of hepatitis B virus (HBV) infection using a newly proposed stochastic model. Contrary to deterministic models that fail to encapsulate the inherent randomness and fluctuations in biological processes, our stochastic model provides a more realistic representation of HBV infection dynamics. It incorporates random variability, thereby acknowledging the changes in viral and cellular populations and uncertainties in parameters such as infection rates and immune responses. We examine the solution's existence, uniqueness, and positivity for the proposed model, followed by a comprehensive stability analysis. We provide the necessary and sufficient conditions for local and global stability, offering deep insight into the infection dynamics. Furthermore, we utilize numerical simulations to corroborate our theoretical results. This research provides a robust tool for understanding the complex behavior of HBV dynamics, contributing significantly to the ongoing quest for more effective HBV control and prevention strategies.

ZnO was synthesized by Sol gel method using zinc nitrate as precursor at different calcination temperatures. Nucleation of ZnO crystallites and their growth with rise in temperature was observed. Exciton bands and lattice imperfections affected the absorption spectra. The decrease in band gap with temperature was due to the formation of defect energy levels. Phonon assisted non-radiative transitions caused broadening of the peaks. The possibility of tuning the band gap of ZnO by changing the temperature was explored. Simulation studies showed transition to single phase with rise in temperature.

A new set of alkoxy alcohols were synthesised by reaction of eugenol oxirane with aliphatic and aromatic alcohols. These eugenol derivatives were evaluated against their effect upon the viability of the insect cell line Sf9 (Spodoptera frugiperda).The most promising compounds, 4-(3-(tert-butoxy)-2-hydroxypropyl)-2-methoxyphenol and 4-(2-((4-fluorobenzyl)oxy)-3-hydroxypropyl)-2-methoxyphenol were submitted to in silico assays to predict possible targets. Thought an Inverted Virtual Screening approach, 23 common pesticide targets were screened and the top 2 targets predicted were further evaluated through molecular dynamics simulations and free energy calculations. In addition, these to eugenol derivatives were subjected to encapsulation and release assays using liposome-based nanosystems of egg phosphatidylcholine/cholesterol (7:3), with encapsulation efficiencies higher than 90% and release profiles well described by both Korsmeyer-Peppas and Weibull models.

Computational neuroscience combines mathematics, computer science models, and neurosciences for theorizing, investigating, and simulating neural systems involved in the development, structure, physiology, and cognitive abilities of the brain. Computational models constitute a major stake in translational neuroscience: the analytical understanding of these models seems fundamental to consider a translation towards clinical applications. Method: We propose a minimal typology of computational models, which allows distinguishing between more realistic models (e.g., mechanistic models) and pragmatic models (e.g., phenomenological models). Result: Understanding the translational aspects of computational models goes far beyond the intrinsic characteristics of models. First, we assume that a computational model is rarely uniquely mechanistic or phenomenological. Idealization seems necessary because of i) the researcher’s perspectives on the phenomena and the purposes of the study (i.e., by the relativity of the model); ii) The complexity of reality across different levels and therefore the nature and number of dimensions required to consider a phenomenon. Especially, the use of models goes far beyond their function, and requires considering external characteristics rooted in path dependence, interdisciplinarity, and pluralism in neurosciences. Conclusion: The unreasonable use of computational models, which are highly complex and subject to a shift in their initial function, could be limited by bringing to light such factors.

This paper presents GeoFlood, a new open-source software package for solving shallow water equations (SWE) on a quadtree hierarchy of mapped, logically Cartesian grids managed by the parallel, adaptive library ForestClaw (Calhoun and Burstedde, 2017). The GeoFlood model is validated using standard benchmark tests from Neelz and Pender (2013) and against George (2011) results obtained from the GeoClaw software (Clawpack Development Team, 2020) for the historical Malpasset dam failure problem. The benchmark test results are compared against GeoClaw and software package HEC-RAS (Hydraulic Engineering Center - River Analysis System, Army Corp of Engineers) results (Brunner, 2018). This comparison demonstrates the capability of GeoFlood to accurately and efficiently predict flood wave propagation on complex terrain. The results from comparisons with the Malpasset dam break show good agreement with the GeoClaw results and are consistent with the historical records of the event.

This study addresses the central question that how can a precise measurement of the gluon Parton Distribution Function (PDF) be attained, thereby enhancing our understanding of the intricate quark-gluon composition within nucleons? Through a dual approach involving Quantum Chromodynamics (QCD) and high-energy particle collisions, the research combines computational tools and experimental techniques, focusing on protons and neutrons. Scattering experiments and advanced detectors are utilized to probe nucleon structure. Theoretical frameworks like QCD equations and the Momentum Sum Rule investigate Parton Distribution Functions at specific momentum fractions and energy scales. The primary goal is to achieve an accurate measurement of the gluon PDF, crucial for unraveling strong force complexities and internal nucleon dynamics. The study's theoretical plots and equations illustrate hypothetical behaviors of gluon distribution, quark distribution, and splitting functions, contributing to a deeper understanding of fundamental particles.

This paper analyzes the collection of George Viau (1855-1939) from a computational perspective. Indeed, this dental surgeon, close to the Impressionists, collected several hundred works of art in the first half of the 20th century: the auctions of his collection, in 1907, 1930 and after his death, in 1942, 1943 and 1948, accounted for 642 artworks and, during the Occupation, the 1942 sale produced a total of more than 46 million francs. Thanks to statistics, econometrics, network analysis and cartography, it is possible to understand the salient features of the collection and its place in the world of Parisian auctions.

In this work we study the following problem, from a computational point of view: If three points are selected in the unit square at random, what is the probability that the triangle obtained is obtuse, acute or right? We provide two convergent strategies: the frst derived from the ideas introduced in [2] and the second built on the combinatorics theory. The combined use of these two methods allows us to address the random triangle theory from a new perspective and, we hope, to work out a general method of dealing with some classes of computational problems.

Concrete is a heterogeneous material with a disordered material morphology that strongly governs the behavior of the material. In this contribution, we present a computational tool called the Concrete Mesostructure Generator (CMG) for the generation of ultra-realistic virtual concrete morphologies for mesoscale and multiscale computational modeling and simulation of concrete. Given an aggregate size distribution, realistic generic concrete aggregates are generated by a sequential reduction of a cuboid to generate a polyhedron with multiple faces. Thereafter, concave depressions are introduced in the polyhedron using gaussian surfaces. The generated aggregates are assembled into the mesostructure using a hierarchic random sequential adsorption algorithm. The virtual mesostructures are first calibrated using laboratory measurements of aggregate distributions. The model is validated by comparing the elastic properties obtained from laboratory testing of concrete specimens with the elastic properties obtained using computational homogenisation of virtual concrete mesostructures. Finally, a 3D-convolutional neural network is trained to directly generate elastic properties from voxel data.

In the power plant industry, the turbine inlet temperature (TIT) plays a key role in the efficiency of the gas turbine and, therefore, the overall—in most cases combined—thermal power cycle efficiency. Gas turbine efficiency increases by increasing TIT. However, an increase of TIT would increase the turbine component temperature which can be critical (e.g., hot gas attack). Thermal barrier coatings (TBCs)—porous media coatings—can avoid this case and protect the surface of the turbine blade. This combination of TBC and film cooling produces a better cooling performance than conventional cooling processes. The effective thermal conductivity of this composite is highly important in design and other thermal/structural assessments. In this article, the effective thermal conductivity of a simplified model of TBC is evaluated. This work details a numerical study on the steady-state thermal response of two-phase porous media in two dimensions using personal finite element analysis (FEA) code. Specifically, the system response quantity (SRQ) under investigation is the dimensionless effective thermal conductivity of the domain. A thermally conductive matrix domain is modeled with a thermally conductive circular pore arranged in a uniform packing configuration. Both the pore size and the pore thermal conductivity are varied over a range of values to investigate the relative effects on the SRQ. In this investigation, an emphasis is placed on using code and solution verification techniques to evaluate the obtained results. The method of manufactured solutions (MMS) was used to perform code verification for the study, showing the FEA code to be second-order accurate. Solution verification was performed using the grid convergence index (GCI) approach with the global deviation uncertainty estimator on a series of five systematically refined meshes for each porosity and thermal conductivity model configuration. A comparison of the SRQs across all domain configurations is made, including uncertainty derived through the GCI analysis.

Maximizing the indications potential and revenue from drugs that are already marketed offers a new take on the famous mantra of the Nobel Prize-winning pharmacologist, Sir James Black, “The most fruitful basis for the discovery of a new drug is to start with an old drug”. However, rational design of drug mixtures poses formidable challenges because of the lack of or limited information about in vivo cell regulation, mechanisms of genetic pathway activation, and in vivo pathway interactions. Most of the repositioned drugs therefore are the result of “serendipity” - based on late phase clinical studies of unexpected findings. One of the reasons that the connection between drug candidates and their potential adverse drug reactions or new applications could not be identified earlier is that the underlying mechanism associating them is either very intricate and unknown or dispersed and buried in a sea of information. Discovery of such multi-domain pharmacomodules - pharmacologically relevant sub-networks of biomolecules and/or pathways - from collection of databases by independent/simultaneous mining of multiple datasets is an active area of research. Here, while presenting some of the promising bioinformatics approaches and pipelines, we summarize and discuss the current and evolving landscape of computational drug repositioning.

In the rapidly evolving landscape of the AI era, the measurement of Computational Thinking ability among Computer Science (CS) University students is of paramount importance. This study introduces UniCTCheck, a novel method designed to assess the main components of Computational Thinking in CS students. Utilizing two key instruments, namely the web application CTScore and the psychometric scale CTProg, this research aims to precisely evaluate seven core components of Computational Thinking and six programming concepts skills essential for CS students. The study, conducted at Rey Juan Carlos University and Atlantic Technological University Galway, involved a diverse sample of students from different year levels and program specializations. Through a rigorous research design, including sampling strategies and data collection tools, this study seeks to address critical research questions related to measurement of variations in students' Computational Thinking and programming skills by gender, university level, and location. By shedding light on the significance of Computational Thinking and programming in the educational realm, this research contributes to the existing literature and underscores the essential role of computational skills in the modern era.

The flux of opinions in newsletters and social media platforms significantly influences market perceptions regarding corporate entities and their financial instruments. This paper introduces an advanced model, the Sentiment Dynamics Analyzer (SDA), which leverages a refined hierarchical architecture of Transformers to effectively discern the sentiment embedded within financial texts, ranging from news headlines to microblogs. We have enhanced a RoBERTa model with specialized sentiment lexicons and an augmented layer of Transformer models tailored for nuanced sentence-level sentiment detection, aiming to assign a sentiment score from -1 to +1. Our evaluations demonstrate that SDA not only surpasses the previous best methods but also exhibits superior performance over robust baseline models. This success underscores the utility of integrating tailored contextual analyses with sector-specific sentiment insights in improving predictive accuracy.

Pathological Brain Detection (PBD) is a crucial field aimed at identifying and diagnosing structural or functional abnormalities in the brain related to neurological, neurodegenerative, or psychiatric disorders. This detection process typically employs medical imaging technologies such as MRI, CT, or PET scans, along with neurological evaluations, blood tests, and other diagnostic tools. Early detection is essential for effective treatment, improving prognosis, and enhancing the quality of life for affected individuals. Each common computational method provides unique insights into brain pathologies. Despite significant advancements in technology and methodology, PBD faces challenges such as variability in brain anatomy, the complexity of disorders, data quality, standardization issues, interpretability of models, and ethical concerns. Addressing these challenges necessitates collaboration among researchers, clinicians, and policymakers to develop robust and ethical methods for improving the detection and diagnosis of brain disorders.

The paper deals with exploration of subsequences of polygonal numbers of different sides derived through step-by-step elimination of terms of the original sequences. Eliminations are based on special rules similarly to how the classic sieve of Eratosthenes was developed through the elimination of multiples of primes. These elementary number theory activities, appropriate for technology-enhanced secondary mathematics education courses, are supported by a spreadsheet, Wolfram Alpha, Maple, and the Online Encyclopedia of Integer Sequences. General formulas for subsequences of polygonal numbers referred to in the paper as polygonal number sieves of order k that include base-two exponential functions of k have been developed. Different problem-solving approaches to the derivation of such and other sieves based on the technology-immune/technology-enabled framework have been used. The accuracy of computations and mathematical reasoning is confirmed through the technique of computational triangulation enabled by using more than one digital tool. A few relevant excerpts from the history of mathematics are briefly featured.

As cancer remains resistant to several modes of treatment, novel therapeutics are still under active investigation to overcome treatment inefficacy in cancer. Given the high attrition rate of de novo drug discovery, drug screening, and drug repurposing have offered time- and cost-effective alternative strategies for the identification of potentially effective therapeutics. In contrast to large-scale drug screens, computational approaches for drug repurposing leverage the increasing amounts of biomedical data to predict candidate therapeutic agents prior to testing in biological models. Current studies in drug repurposing for cancer therapy prediction have increasingly focused on the prediction of combination therapies, as combination therapies have numerous advantages over monotherapies. These include increased effect from synergistic interactions, reduced toxicity from lowered drug doses, and a reduced risk of resistance due to multiple non-overlapping mechanisms of action. This review provides a summary of several classes of computational methods used for drug combination therapy prediction in cancer research, including networks, regression-based machine learning, classifier machine learning models, and deep learning approaches, with the goal of presenting current progress in the field, particularly to non-computational cancer biologists. We conclude by discussing the need for further advancements in technologies that incorporate disease mechanisms, drug characteristics, multi-omics data, and clinical considerations to generate effective patient-specific drug combinations, as holistic data integration will inevitably result in optimal targeted therapeutics for cancer.

Enzymes are in high demand for very diverse biotechnological applications. However, natural biocatalysts often need to be engineered for fine-tuning their properties towards the end applications, such as the activity, selectivity, stability to temperature or co-solvents, and solubility. Computational methods are increasingly used in this task, providing predictions that narrow down the space of possible mutations significantly and can enormously reduce the experimental burden. Many computational tools are available as web-based platforms, making them accessible to non-expert users. These platforms are typically user-friendly, contain walk-throughs, and do not require deep expertise and installations. Here we describe some of the most recent outstanding web-tools for enzyme engineering and formulate future perspectives in this field.

High-quality chromosome-scale haplotype sequences— of diploid genomes, polyploid genomes and metagenomes — provide important insights into genetic variation associated with disease and biodiversity. However, whole-genome short read sequencing does not yield haplotype information that spans whole chromosomes directly. Computational assembly of shorter haplotype fragments is required for haplotype reconstruction, which can be challenging owing to limited fragment lengths and high haplotype and repeat variability across genomes. Recent advancements in long-read and chromosome-scale sequencing technologies, alongside computational innovations, are improving the reconstruction of haplotypes at the level of whole chromosomes. Here, we review recent methodological progress in these areas and discuss perspectives that could enable routine high-quality haplotype reconstruction in clinical and evolutionary studies.

Electricity demand forecasting has been a real challenge for power system scheduling in the different levels of the energy sectors. Various computational intelligence techniques and methodologies have been employed in the electricity market for load forecasting; although, scant evidence is available about the feasibility of each of these methods considering the type of data and other potential factors. This work introduces several scientific, technical rationale behind intelligent forecasting methods, based on the work of previous researchers in the field of energy. The fundamental benefits and main drawbacks of the aforementioned methods are discussed in order to depict the efficiency of each approach in various situations. In the end, a proposed hybrid strategy is represented.

Electricity demand forecasting has been a real challenge for power system scheduling in the different levels of the energy sectors. Various computational intelligence techniques and methodologies have been employed in the electricity market for load forecasting; although, scant evidence is available about the feasibility of each of these methods considering the type of data and other potential factors. This work introduces several scientific, technical rationale behind intelligent forecasting methods, based on the work of previous researchers in the field of energy. The fundamental benefits and main drawbacks of the aforementioned methods are discussed in order to depict the efficiency of each approach in various situations. In the end, a proposed hybrid strategy is represented.

The topological index is a numerical quantity based on the characteristics of various invariants or molecular graph. For ease of discussion, these indices are classified according to their logical derivation from topological invariants rather than their temporal development. Degree based topological indices depends upon the degree of vertices. This paper computes Zagreb polynomials and redefined first, second and third Zagrebindices of Bismuth Tri-Iodide chains and sheets.

This work deals with the numerical investigation of the delivery of potential therapeutic agents through dentinal discs (i.e. a cylindrical segment of the dentinal tissue) towards the dentin-pulp junction. The aim is to assess the main key features (i.e. molecular size, initial concentration, consumption rate, disc porosity and thickness) that affect the delivery of therapeutic substances to the dental pulp and consequently to define the necessary quantitative and qualitative issues related to a specific agent before its potential application in clinical practice. The CFD code used for the computational study is validated with relevant experimental data obtained using micro Laser Induced Fluorescence (μ-LIF) a non-intrusive optical measuring technique. As the phenomenon is diffusion dominated and strongly dependent on the molecular size, the time needed for the concentration of released molecules to attain a required value can be controlled by their initial concentration. Finally, a model is proposed which, given the maximum acceptable time for the drug concentration to attain a required value at the pulpal side of the tissue along with the aforementioned key design parameters, is able to estimate the initial concentration to be imposed and vice versa.

The soil-structure interaction represents an important parameter when analyzing the dynamic behavior of bridges, taking into account the integration between soil, foundation, and structure to ensure an adequate structural representation. In this paper, a computational modeling strategy using soil-structure interaction (SSI) methodology was applied to represent the dynamic behavior of a pedestrian bridge (LOP). The computational models were validated using monitoring results from an extensive structural health monitoring campaign. The bridge monitoring program was characterized using embedded sensors and cutting-edge technology for remote monitoring: ground-based radar interferometry and video motion amplification. The instrumentation results were compared to establish the capabilities and advantages of this novel remote monitoring technique. The experimental results obtained from free and forced vibrations in the asset served as a basis for validating the developed computational model and allowed evaluating the asset be-havior in service for different loading conditions. This paper emphasizes the SSI approach to represent the pedestrian bridge dynamic behavior more accurately, allowing computational models to represent the LOP structural responses over the course of its life-cycle.

This research will examine the computational methods to calculate the nonlinear optical process of second harmonic generation (SHG) that will be hypothesized to be present during lithium ion insertion into silicon nanowires. First it will be determined whether the medium in which SHG is conveyed is non-centrosymmetric or whether the medium is inversion symmetric where SHG as a part of the second-order nonlinear optical phenomenon does not exist. It will be demonstrated that the main interaction that determines SHG is multiphoton absorption on lithium ions. The quantum harmonic oscillator (QHO) is used as the background that generates coherent states for electrons and photons that transverse the length of the silicon nanowire. The matrix elements of the Hamiltonian which represents the energy of the system will be used to calculate the probability density of second-order nonlinear optical interactions which includes collectively SHG, sum-frequency generation (SFG) and difference-frequency generation (DFG). As a result it will be seen that at varies concentrations of lithium ions (Li+) within the crystallized silicon (c-Si) matrix the second-order nonlinear optical process has probabilities substantial enough to create second harmonic generation that could possibly be used for such applications as second harmonic imaging microscopy.

The microbiome, by virtue of its interactions with the host, is implicated in various host functions including its influence on inflammation, nutrition, and homeostasis. Although driven by a complex combination of intrinsic and extrinsic factors, many chronic diseases such as diabetes, cancer, Inflammatory Bowel Disease among others are characterized by a disruption of microbial communities in at least one biological niche/organ system. Various molecular mechanisms between microbial and host components such as proteins, RNAs, metabolites etc have recently been elucidated, thus filling many gaps in our understanding of how the microbiome modulates host processes. Concurrently, high throughput technologies have enabled the profiling of heterogeneous datasets capturing community level changes in the microbiome as well as the host responses. However, due to pragmatic limitations with respect to parallel sampling and analytical procedures, big gaps still exist in terms of how the microbiome mechanistically influences host functions at a systems and community level. In the past decade, various computational biology and machine learning methodologies and approaches have been developed with an aim to fill these existing gaps. Due to the agnostic nature of the tools, they have been applied in various disease contexts to analyze and infer the interactions between the microbiome and host molecular components, and in the case of a few selected tools, on downstream host processes. Generally, most of the tools are enabled by frameworks to statistically or mechanistically integrate different types of -omic and meta -omic datasets followed by functional/biological interpretation. In this review, we provide an overview of the landscape of computational approaches for investigating mechanistic microbiome-host interactions and their potential benefit for basic and clinical research. These could include but are not limited to the development of activity and mechanism based biomarkers, uncovering mechanisms for therapeutic interventions and generating integrated signatures to stratify patients.

A new series of 1,3,4-oxadiazoles derivatives was synthesized, characterized and evaluated for their in vitro and in vivo anti-thrombotic activity. Compounds (3a-3i) exhibited significant clot lysis with respect to negative control and reference drug streptokinase (30,000 IU) while enhanced clotting time (CT) values were observed (130-342 sec) for these tested compounds than the standard drug heparin (110 sec.). High affinity towards 1NFY with greater docking score was observed for the compounds (3a, 3i, 3e, 3d and 3h) than the control ligand RPR200095. In addition, very good inhibitory potential against factor Xa (F-Xa) was observed with higher docking scores (5612-6270) with ACE values (–189.68 to –352.28 kcal/mol) than the control ligand RPR200095 (Docking score 5192; ACE –197.81 kcal/mol. In vitro, in vivo and in silico results proposed that these newly synthesized compounds can be used as anti-coagulant agents.

Many of engineering’s problems are about to optimise equations, functions and process models equations which appear on common or even complex science’s cases. Most applied optimisation methods nowadays can only be used on particular cases, so the main objective of this article is to define a computational method that can optimise or even find target values for specified objective functions and variables, by just using computer effort. Chemical plants involve many differential equations and they can be optimised with more facility now. On this paper, there are shown as example, an optimisation for a chemical reactor, which is found the optimal temperature and volumetric flow rate of feed, for the given objective function being the composition of the desired product. Named Domain’s Sweep, it is an algorithm that evaluate given(s) mathematical function(s) and/or equation(s) by varying your(s) independent variable(s) through loops with a given step size and solving it after closing the degrees of freedom, and finally, with some condition statements, store all the optimum values of given or created objective functions with its respective independent variables. In another words, the user create an objective function and this method find the function’s maximum, minimum or a certain chosen target value, even if it does not have an inflection point in the given search interval of the independent variables.

This study presents the complexity and sensitivity of chaotic system dynamics in the case of the double pendulum. It applied detailed numerical analyses of the double pendulum in multiple computing platforms in order to demonstrate the complexity in behavior of the system of double pendulums. The equations of motion were derived from the Euler-Lagrange formalism, in order to capture the system's dynamics, which is coupled nonlinearly. These were solved numerically using the efficient Runge-Kutta-Fehlberg method, implemented in Python, R, GNU Octave, and Julia, while runtimes and memory usage were extensively benchmarked across these environments. Time series analyses, including the calculation of Shannon entropy and the Kolmogorov-Smirnov test, quantified the system's unpredictability and sensitivity to infinitesimal perturbations of the initial conditions. Phase space diagrams illustrated the intricate trajectories and strange attractors, as further confirmation of the chaotic nature of the double pendulum. All the findings have a clear indication of the importance of accurate measurements of the initial condition in a chaotic system, contributing to an increased understanding of nonlinear dynamics. Future research directions are faster simulations using Numba and GPU computing, stochastic effects, chaotic synchronization, and applications in climate modeling. This work will be useful for understanding chaos theory and efficient computational approaches in complex systems of dynamical nature.

This article encapsulates an exploration of seizure dynamics through the lens of computational modeling in epilepsy. Starting with a foundational understanding of the FitzHugh-Nagumo model, asimplified representation of neuronal activity, we try to understand the intricacies of epileptic seizures. We methodically demonstrated the transition from normal neuronal activity to a seizure-like state by altering key parameters in the model, such as external current and coupling strength. This was followed by an extension of the model to a network of neurons, simulating the complex interactions and synchronization patterns indicative of seizure propagation. Numerical simulations were conducted to visualize the impact of varying coupling strengths on network dynamics, offering insights into the mechanisms of seizure initiation and spread. The study was complemented by a discussion on the implications of these findings for understanding epilepsy, highlighting the bridging of theoretical models with clinical understanding. Our approach not only illuminates the potential of computational models in epilepsy research but also underscores the significance of interdisciplinary collaboration in advancing our comprehension of neurological disorders. Through this article, we aim to provide a nuanced perspective on the modeling of epileptic seizures, offering a valuable resource for researchers and clinicians in the field.

The current theories of consciousness do not address the two major problems:What is the solution to the hard problem of consciousness or What is the experience of self-existence? and How is conscious perception computed? We address these questions using our hypothesized theory:The Self Simulation theory and propose a model of computation of consciousness.The components of the model are an interconnected network of auxiliary processors or Auxiliary Neural Networks(AN) which receives input from the external sensory modalities,computes a representation of the information and relays it to the NCC(Neural Correlates of Consciousness), the NCC – a processing unit which can be neuro anatomically distributed in location but computationally connected to each other and to the Auxiliary Networks,and a working memory which the NCC references for further computation of information.Computation of conscious perception is achieved via the decoding of the content of the memory by the NCC.The self simulation theory accounts not only for the various phenomenal experiences but also experimentation paradigms conducted in the past.

COVID-19 has been extremely difficult to control. The lack of understanding of key aspects of pandemics has affected virus transmission. On the other hand, there is a demand to incorporate Computational Thinking (CT) in the curricula with applications in STEM. However, there are still no exemplars in the curriculum that apply CT to real-world problems such as controlling a pandemic or other similar global crises. In this paper, we fill this gap by proposing exemplars of CT for modeling the pandemic. We designed exemplars following the three pillars of the APEC InMside framework for CT: algorithmic thinking, computational modeling, and machine learning. For each pillar, we designed a progressive sequence of activities that covers from elementary to high school. In an experimental study with elementary and middle school students from 2 schools of high vulnerability, we found that the computational modeling exemplar can be implemented by teachers and correctly understood by students. We conclude that it is feasible to introduce the exemplars at all grade levels, and that this is a powerful example of STEM integration that helps reflect and tackle real-world and challenging public health problems of great impact for students and their families.

Heart attacks and strokes are one of the leading causes of death in the world today, and heart attacks caused by clogged arteries that carry blood to the heart muscle are a significant part of these strokes. These are caused by the accumulation of fat particles in the walls of the arteries and the reduction of blood flow through it over a long process. The process of fat penetration in the underlying layers of the Artery wall has been the focus of many researchers, and various researches and Simulations have been done on it, in each of them, the effect of specific parameters has been considered. In the present study, the effect of blood flow rate on the flow pattern in a bifurcate artery with two ducts has been investigated using FLUENT software with Computation fluid dynamic Method. The effect of the angle between the two ducts of the Artery on the flow pattern has been investigated.

Wolfenden and his coworkers observed the astronomical numbers for the catalytic proficiency of some enzymes. We connected that pinnacle of biological evolution to the universal thermodynamic evolution. We added or multiplied a random noise with chosen rate constants to explore the correlation between dissipation and enzyme efficiency for ten enzymes: beta-galactosidase, glucose isomerase, β-lactamases from three bacterial strains, ketosteroid isomerase, triosephosphate isomerase, and carbonic anhydrase I, II, and T200H. The turnover number kcat and catalytic efficiency kcat/KM are proportional to the overall entropy production – the main parameter from irreversible thermodynamics. For most enzymes with the Michaelis-Menten type cycle kinetics, the best increase in the forward kcat/KM follows after increasing the equilibrium constant of substrate-enzyme association. The Discussion section emphasizes the role of biological evolution in harvesting order (high enzyme efficiency) from disorder (high noise and dissipation). It also connects the applications of the maximum partial entropy production theorem in optimizing enzyme kinetics (D. Juretić "Bioenergetics - A Bridge across Life and Universe") with the present total entropy production role analysis. De novo enzyme design and various attempts to speed up the rate-limiting catalytic steps may profit from our theoretical insights.

This study has developed a Matlab application for simulating statistical models project (SMp) probabilistic distributions that are similar to binomial and Poisson, which were created by mathematical procedures. The simulated distributions are graphically compared with these popular distributions. The application allows to obtain many probabilistic distributions, and shows the trend (τ ) for n trials with success probability p, i.e. the maximum probability as τ=np. While the Poisson distribution PD(x;µ) is a unique probabilistic distribution, where PD=0 in x=+∞, the application simulates many SMp(x;µ,Xmax) distributions, where µ is the Poisson parameter and value of x with generally the maximum probability, and Xmax is the upper limit of x with SMp(x;µ,Xmax) ≥ 0 and limit of the stochastic region of a random discrete variable. It is shown that by simulation via, one can get many and better probabilistic distributions than by mathematical one.

This study has developed a Matlab application for simulating statistical models project (SMp) probabilistic distributions that are similar to binomial and Poisson, which were created by mathematical procedures. The simulated distributions are graphically compared with these legendary distributions. The application allows to obtain many probabilistic distributions, and shows the trend (τ ) for n trials with success probability p, i.e. the maximum probability as τ=np. While the Poisson distribution PD(x;µ) is a unique probabilistic distribution, where PD=0 in x=+∞, the application simulates many SMp(x;µ,Xmax) distributions, where µ is the Poisson parameter and value of x with generally the maximum probability, and Xmax is upper limit of x with SMp(x;µ,Xmax) ≥ 0 and limit of the stochastic region of the random discrete variable X. It is shown that by simulation via, one can get many and better probabilistic distributions than by mathematical one.

The goal of this paper is to propose a dual version of the direct cosine simplex algorithm (DDCA) for general linear problems. Unlike the two-phase and the big-M methods, our technique does not involve artificial variables. Our technique solves the dual Klee-Minty problem in two iterations and solves the dual Clausen’s problem in four iterations. The utility of the proposed method is evident from the extensive computational results on test problems adapted from NETLIB. Preliminary results indicate that this dual direct cosine simplex algorithm (DDCA) reduces the number of iterations of two-phase method.

This study aims to determine the optimal configuration (position and operation duration) for wall mounted mechanical mixers based on the comparison of three-dimensional computational fluid dynamics (CFD) modelling results and physical data collected from the treatment plant. A three-dimensional model of anoxic zone 1, 2 and 3 of Northern Wastewater Treatment Plant (WWTP) located at Cairns Regional Council, Cairns, Queensland, Australia was developed and validated. The model was used to simulate the flow pattern of the WWTP and the simulation results are in good agreement with the physical data varying between 0% to 15% in key locations. The anoxic zones were subject to velocities less than the desired 0.3 metres per second however results for suspended solids concentration indicate that good mixing is being achieved. Results for suspended solids concentrations suggest that the anoxic zones are towards the upper limits recommended by literature for specific power dissipation. The duration for operation of mechanical mixers was investigated and identified that the duration could be reduced from 900 seconds down to 150 seconds. Alternative mixer positioning was also investigated and identified positioning which would increase the average flow velocity with decreased duration (150 seconds). The study identified that Council may achieve savings of $24,000 per year through optimisation of the mechanical mixers.

Regulation at the level of translation plays an essential role in modulating gene expression. Given the importance of knowledge about translationally active mRNAs as an indicator of translation efficiency, it is crucial for researchers to have at their disposal organised sources of functional information on translation - plant translatomic maps similar to transcription maps. The development of a general experimental and computational methodology for constructing translatome maps is essential to address this challenge. In this manuscript, we discuss what researchers can do to design plant translatome maps, namely, we review: (i) experimental methods to obtain translationally active mRNA fractions, considering their advantages and limitations; (ii) additional methodological approaches to obtain complete pools of translationally active mRNAs; (iii) sequencing methods to qualitatively and quantitatively assess different mRNA fractions; and (iv) multivariate analyses of sequencing results by bioinformatics methods, including metrics for assessing mRNA translational activity.

Curcuma longa is only a rich source of curcumin (1) and its major analogues demethoxycurcumin (2) and bisdemethoxycurcumin (3) among the Curcuma species. The content ratio of these three curcumins in turmeric is depended on the varieties and growing environment. Recently, curcumin (1) has been reported as potential inhibitor of hepatic and enzymatic protein tyrosine phosphatase 1B (PTP1B) and its related disorders such as hypertriglyceridemia, hyperlipidemia and liver steatosis. Thus, we further purified curcumins (1–3) from C. longa and investigated their inhibitory effects against PTP1B and α-glucosidase enzymes. As the result, curcumins (1–3) exhibited potential PTP1B inhibition with IC50 values of 37.8 ± 1.4, 45.3 ± 0.7, and 72.6 ± 1.1 μM, respectively, and α-glucosidase inhibition with similar manner (IC50 values of 78.2 ± 0.2, 82.4 ± 0.6, and 90.6 ± 1.0 μM, respectively). These results reveal a key role of methoxylation in the variation of PTP1B and α-glucosidase inhibitory activity for these curcumins. In addition, density functional theory (DFT) was used accompanying with molecular docking (MD) to analyze the ligand stability and the interaction of curcumins (1–3) with PTP1B and glucoside hydrolase proteins. Assay-based results and the MD data obtained are highly correlation suggesting that the deterioration of the enzyme activity caused by the distortion of structural conformation of PTP1B and glucoside hydrolase may be related to the arrangement of amino acids in protein structure. This reported for the first time that inhibitory effects of curcumins (1–3) against PTP1B and glucoside hydrolase have been examined in vitro and in silico as well.

The aim of the study was to identify factors associated with non-adherence to tuberculosis (TB) preventive treatment among contacts with latent TB infection of new cases of pulmonary TB cases reported in Catalonia in 2019-2021. All contacts aged 18 years or older with a latent TB infection who received a TB preventive treatment were included in the study. The Chi square test and the odds ratios (OR) were used to assess the association between non-adherence to TB preventive treatment and the study variables, considering a p < 0.05 as statistically significant. Multiple logistic regression analysis was used to detect the in-dependent factors associated with TB preventive treatment non-adherence, considering a p < 0.05 as statistically significant. The percentage of non-adherence to TB preventive treatment found in this study was 23.7%. A multivariable logistic regression analysis determined that the following factors were significantly associated with TB preventive treatment non-adherence among adult contacts: “exposure at school or workplace” (aOR = 3.34), “exposure to an index case without laboratory confirmation of TB” (aOR = 2.07), “immigrant contact” (aOR = 1.81), “male gender” (aOR = 1.75) and “exposure duration <6 hours per week or sporadic exposure” (aOR = 1.60). By contrast, the factor “short-term TB preventive treatment regimen” (aOR = 0.38) was significantly associated with a lower treatment non-adherence. Adherence to TB preventive treatment should be improved among adult contacts of TB pulmonary cases with latent TB infection by recommending short-term treatment regimens and by developing health education activities, with a greater focus on contacts with factors associated with treatment non-adherence.

In genetic conflicts, driver and killer elements achieve biased survival, replication, or transmission over sensitive and targeted elements through a wide range of molecular mechanisms, including mimicry. Driving mechanisms manifest at all organismal levels, from the biased propagation of individual genes, as demonstrated by transposable elements, to the biased transmission of genomes, as illustrated by viruses, to the biased transmission of cell lineages, as in cancer. Targeted genomes are vulnerable to molecular mimicry through the conserved motifs they use for their own signaling and regulation. Mimicking these motifs enables a selfish element to control core target processes, and can occur at the sequence, structure, or functional level. Molecular mimicry was first appreciated as an important phenomenon more than twenty years ago. Modern genomics technologies, databases, and machine learning approaches offer tremendous potential to study the distribution of molecular mimicry across genetic conflicts in nature. Here, we explore the theoretical expectations for molecular mimicry between conflicting genomes, the trends in molecular mimicry mechanisms across known genetic conflicts, and outline how new examples can be gleaned from population genomic datasets. We discuss how mimics involving short sequence-based motifs or gene duplications can evolve convergently from new mutations. Whereas, processes that involve divergent domains or fully-folded structures occur among genomes by horizontal gene transfer. These trends are largely based on a small number of organisms and should be reevaluated in a general, phylogenetically independent framework. Currently, publicly available databases can be mined for genotypes driving non-mendelian inheritance patterns, epistatic interactions, and convergent protein structures. A subset of these conflicting elements may be molecular mimics. We propose approaches for detecting genetic conflict and molecular mimicry from these datasets.

The vast majority of autonomous driving systems are limited to applications on roads with clear lane markings and are implemented using commercial grade sensing systems coupled with specialized graphic accelerator hardware. This research reviews an alternative approach for autonomously steering vehicles that eliminates the dependency on road markings and specialized hardware. A combination of machine vision, machine learning and artificial intelligence based on popular pre-trained Convolutional Neural Networks (CNN) and Recurrent Neural Networks (RNN) was used to drive a vehicle along roads lacking lane markings (unmarked roads). The team developed and tested this approach on the ACTor (Autonomous Camus TranspORt) vehicle - an autonomous vehicle development and research platform coupled with a low-cost webcam based sensing system and minimal computational resources. The proposed solution was evaluated on real-world roads and varying environmental conditions. It was found that this solution may be used to successfully navigate unmarked roads autonomously with acceptable road following behavior.

Background: The gut microbiome plays a major role in chronic diseases, of which several are characterized by an altered composition and diversity of bacterial communities. Large-scale sequencing projects allowed characterizing the perturbations of these communities. However, translating these discoveries into clinical applications remains a challenges. To facilitate routine implementation of microbiome profiling in clinical settings, portable, real-time, and low-cost sequencing technologies are needed. Results: Here, we propose a computational and experimental protocol for whole genome quantitative metagenomics studies of human gut microbiome with Oxford Nanopore sequencing technology (ONT) that could be applied to other microbial ecosystems. We developed a bioinformatic protocol to analyse ONT sequences taxonomically and functionally and optimized pre-analytic protocols including stool collection and DNA extraction methods to maximize read length. This is a critical parameter for the sequence alignment and classification. Our protocol was evaluated using simulations of metagenomic communities which reflect naturally occuring compositional variations. Next, we validated both protocols using stool samples from a bariatric surgery cohort, sequenced with ONT, Illumina and SOLiD technologies. Results revealed similar diversity and microbial composition profiles. Conclusion: This protocol can be implemented in the clinical or research setting, bringing rapid personalized whole genome profiling of target microbiome species.

Proteins are the main active molecules of Life. While natural proteins play many roles, as enzymes or antibodies for example, there is a need to go beyond the repertoire of natural proteins to produce engineered proteins that precisely meet application requirements, in terms of function, stability, activity or other protein capacities. Computational Protein Design aims at designing new proteins from first principles, using full-atom molecular models. However, the size and complexity of proteins require approximations to make them amenable to energetic optimization queries. These approximations make the design process less reliable and a provable optimal solution may fail. In practice, expensive libraries of solutions are therefore generated and tested. In this paper, we explore the idea of generating libraries of provably diverse low energy solutions by extending Cost Function Network algorithms with dedicated automaton-based diversity constraints on a large set of realistic full protein redesign problems. We observe that it is possible to generate provably diverse libraries in reasonable time and that the produced libraries do enhance the Native Sequence Recovery, a traditional measure of design methods reliability.

In this paper, we introduce a computational procedure that enables autonomous LEO laser trackers endowed with INSs to increase the current accuracy when shooting at middle distant medium-size LEO debris targets. The code is designed for the trackers to throw the targets into the Atmosphere by means of ablations. In case that the targets are eclipsed to the trackers by the Earth, the motions of the trackers and targets are modeled by equations that contain post-Newtonian terms accounting for the curvature of space. Otherwise, when the approaching targets become visible for the trackers, we additionally use more accurate equations, which allow to account for the local bending of the laser beams aimed at the targets. We observe that under certain circumstances the correct shooting configurations that allow to safely and efficiently shoot down the targets, differ from the current estimations by distances that may be larger than the size of many targets. In short, this procedure enables to estimate the optimal shooting instants for any middle distant medium-size LEO debris target.

A new framework in quantum chemistry has been proposed recently ("An approach to first principles electronic structure calculation by symbolic-numeric computation'' by A. Kikuchi). It is based on the modern technique of computational algebraic geometry, viz. the symbolic computation of polynomial systems. Although this framework belongs to molecular orbital theory, it fully adopts the symbolic method. The analytic integrals in the secular equations are approximated by the polynomials. The indeterminate variables of polynomials represent the wave-functions and other parameters for the optimization, such as atomic positions and contraction coefficients of atomic orbitals. Then the symbolic computation digests and decomposes the polynomials into a tame form of the set of equations, to which numerical computations are easily applied. The key technique is Grröbner basis theory, by which one can investigate the electronic structure by unraveling the entangled relations of the involved variables. In this article, at first, we demonstrate the featured result of this new theory. Next, we expound the mathematical basics concerning computational algebraic geometry, which are necessitated in our study. We will see how highly abstract ideas of polynomial algebra would be applied to the solution of the definite problems in quantum mechanics. We solve simple problems in "quantum chemistry in algebraic variety'' by means of algebraic approach. Finally, we review several topics related to polynomial computation, whereby we shall have an outlook for the future direction of the research.

The evaluation of geometric defects is necessary in order to maintain the integrity of structures over time. These assessments are designed to detect damages of structures and ideally help inspectors to estimate the remaining life of structures. Current methodologies for monitoring structural systems, while providing useful information about the current state of a structure, are limited in the monitoring of defects over time and in linking them to predictive simulation. This paper presents a new approach to the predictive modeling of geometric defects. A combination of segmented from point clouds are parametrized using the convex hull algorithm to extract features from detected defects, and a stochastic dynamic model is then adapted to these features to model the evolution of the hull over time. Describing a defect in terms of its parameterized hull enables consistent temporal tracking for predictive purposes, while implicitly reducing data dimensionality and complexity as well. In this study, 2D point clouds analogous to information derived from point clouds were first generated over simulated life-cycles. The evolutions of point cloud hull parameterizations were modeled as stochastic dynamical processes via autoregressive integrated moving average (ARIMA) and vectorized autoregression (VAR) and compared against ground truth. The results indicate that this convex hull approach provides consistent and accurate representations of defect evolution across a range of defect topologies and is reasonably robust to noisy measurements, however assumptions regarding the underlying dynamical process play a significant the role in predictive accuracy. The results were then validated on experimental data from fatigue testing with high accuracy. Longer term, the results of this work will support finite element model updating for predictive analysis of structural capacity.

Mineral surfaces have been demonstrated to play a central role in prebiotic reaction, which are supposed to be at the basis of the origin of life. Among the various molecules proposed as precursors for these reactions, one of the most interesting is formamide. Formamide has been shown to be a pluripotent molecule, generating a wide distribution of relevant pre-biotic products. In particular, the outcomes of its reactivity are strongly related to the presence of mineral phases, acting as catalysts toward specific reaction pathways. Even if the mineral-products relationship has been deeply studied for a large pool of materials, the fundamental description of the formamide reactivity over the mineral surface at a microscopic level is missing in the literature. In particular, a key step of formamide chemistry at surfaces is its adsorption on the available interaction sites. This report aims to investigate the adsorption of formamide over a well-defined amorphous silica, chosen as model mineral surface. An experimental IR investigation of formamide adsorption has been carried out and its outcomes have been interpreted on the basis of first principles simulation of the process adopting a realistic model of the amorphous silica.

Silicates are among the most abundant and important inorganic materials, not only in the Earth’s crust but also in the interstellar medium in the form of micro-/nano-particles or embedded in the matrices of comets, meteorites and other asteroidal bodies. Although the crystalline phases of silicates are indeed present in Nature, amorphous forms are also highly abundant. Here we report a theoretical investigation of the structural, dielectric and vibrational properties of the amorphous bulk for forsterite (Mg₂SiO₄) as a silicate test case by a combined approach of classical molecular dynamics (MD) simulations for structure evolution, and periodic quantum mechanical DFT calculations for electronic structure analysis. Using classical MD based on an empirical partial charge rigid ionic model within a melt-quenching scheme at different temperatures performed with the GULP 4.0 code amorphous bulk structures for Mg₂SiO₄ were generated using as initial guess the crystalline phase. This has been done for bulks with three different unit cell sizes adopting a super-cell approach; i.e., 1×1×2, 2×1×2 and 2×2×2. The radial distribution functions indicated a good degree of amorphisation of the structures. Periodic B3LYP-geometry optimizations performed with the CRYSTAL14 code on the generated amorphous systems were used to analyze their structure, to calculate their high frequency dielectric constants (ε_∞), and to simulate the IR, Raman and reflectance spectra, which were compared with the experimental and theoretical crystalline Mg₂SiO₄. The most significant changes of the physico-chemical properties of the amorphous systems compared to the crystalline ones are presented and discussed (e.g., larger deviations in the bond distances and angles, broadening of the IR bands, etc.), which are consistent with their disordered nature. It is also shown that by increasing the unit cell size the bulk structures present larger degree of amorphisation.

At the Atsumi Wind Farm in Aichi Prefecture, Japan, damage to wind turbines occurred frequently due to terrain-induced turbulence. In the present study, numerical analyses of terrain-induced turbulence were conducted by reproducing the topography in the vicinity of the wind turbine sites in high resolution and using RIAM-COMPACT natural terrain version, which is based on large eddy simulation (LES). The results of the diagnoses indicated that, in the case of south-easterly wind, terrain-induced turbulence is generated at a small terrain feature located upstream of Wind Turbine (WT) #2, which serves as the origin of the turbulence. At the Atsumi Wind Farm, a combination of the series of wind diagnoses and on-site operation experience led to a decision to adopt an "automatic shutdown program" for WTs #1 and #2. Here, "automatic shutdown program" refers to the automatic suspension of wind turbine operation upon the wind speed and direction meeting the conditions associated with significant effects of terrain-induced turbulence at a wind turbine site. The adoption of the "automatic shutdown program" has successfully resulted in a large reduction in the number of occurrences of wind turbine damage, thus, creating major positive economic effects. 1) a reduction in the repair costs by 9.322 million yen per year per wind turbine, 2) an increase in the availability factor by 8.05%, and 3) an increase in the capacity factor by 1.7%.

Epidemiological surveillance and phylogenetic studies rely nowadays on processing and analysing huge volumes of data. Processing tasks consist on running and refining a series of intertwined computational tasks. And, despite of existing several web applications for data processing and interactive visualization for phylogenetic studies, integrating many different tools and algorithms, their execution is total or partially on the client side, making them unsuitable for dealing with huge volumes of data. Studies are often also not easy to reproduce. On the other hand, in recent years, data-centric workflow systems have been proposed, allowing to deal better with increasingly larger datasets. The integration of these systems within phylogenetic tools will allow to scale them as required, and will contribute also to promote studies reproducibility. We propose then the FLOWViZ middleware for facilitating the integration of a state of the art data-centric workflow system, Apache Airflow, within web applications for phylogenetic analyses. This framework abstracts contracts and a core API for defining tools and workflows, where tools are assumed to be containerized. FLOWViZ has been tested and evaluated within the PHYLOViZ web application, a tool supporting phylogenetic inference and data visualization.

Atrial fibrillation (AF) is a common arrhythmia. Better prevention and treatment of AF are needed to reduce AF-associated morbidity and mortality. Several major mechanisms cause AF in patients, including a genetic predisposition to develop AF. Genome-wide association studies have identified genetic variants associated with AF populations, with the strongest hits clustering on chromosome 4q25, close to the gene coding for the homeobox transcription PITX2. Because of the inherent complexity of the human heart, experimental and basic research on PITX2-dependent AF is not sufficient for understanding atrial functional proprieties. Linking PITX2 to ion channels, cells, tissues, atria and the whole heart, computational models are necessary for achieving a quantitative understanding of atrial structure and function in PITX2-dependent AF. Computational approaches are used to capture all that we know about PITX2-dependent AF and to develop improved therapies. In the present review, we discuss advances in atrial modelling and focus on the mechanistic links between PITX2 and AF. Challenges in applying models for improving patient health are described, as well as a summary of future perspectives.