The novel coronavirus disease 19 (COVID-19) has resulted in an estimated 20 million excess deaths and the recent resurgence of COVID-19 in China is predicted to result in up to 1 million deaths over the next few months. With vaccines unable to halt transmission it is important to continue our quest for safe, effective, affordable drugs that will be available to all countries. Drug repurposing is one of the strategies being explored in this context. Recently, out of 7,817 approved drugs, 214 candidates were systematically down-selected using a combination of 11 filters including approval status, assay data against SARS-CoV-2, pharmacokinetic, pharmacodynamic and toxicity profiles. These drugs were subjected in this study to virtual screening against various targets of SARS-CoV-2 followed by molecular dynamic studies of the best scoring ligands against each target. The chosen molecular targets were Spike receptor binding domain, Nucleocapsid protein RNA binding domain, and key non-structural proteins 3, 5, 12, 13 and 14. Four drugs approved for other indications — alendronate, cromolyn, natamycin and treprostinil — look sufficiently promising from our in silicostudies to warrant further in vitro and in vivo investigations as appropriate to ascertain their extent of anti-viral activities.

A field experiment was conducted at farmer field of Sundarbazar, Lamjung during rainy season of 2020 with an objective to determine the dynamics of weed with respect different planting methods and varieties. The experiment was laid out in split plot design with three replications where five Varieties (KabreKodo 1, KabreKodo 2, Dalle 1, Okhale 1 and local) were used as the main plot factor and three planting methods (Direct sowing;10*10cm, Conventional transplanting;10*10 cm with 15 days old seedlings and System of Crop Intensification;25*25 cm with 30 days old seedlings) as sub plot factor. Result showed that among 5 genotypes of weeds based on Importance value index, Cyperusrotundus was the most dominant during the initial stage but after the first weeding, Aegeratumhaustinianum dominated the field. Weed biomass and density was recorded highest in directly sown field than that in transplanted field. Among the transplanted crop, weed infestation was seen higher in SCI than in conventionally transplanted finger millet due to wider spacing. But after the first hand weeding, due to profuse root growth and tillering in SCI, weeds were suppressed and thus weed biomass was observed higher in CT. After one hand weeding, SCI showed higher weed control index, crop resistance index and planting method efficiency index in terms of yield. Weed infestation was observed higher in Dalle 1 among varieties.

The evolution and the emergence of new mutations of viruses affect their transmissibility and/or pathogenicity features, depending on different evolutionary scenarios of virus adaptation to the host. A typical trade-off scenario of SARS-CoV-2 evolution has been proposed, which leads to the appearance of an Omicron strain with lowered lethality, yet enhanced transmissibility. This direction of evolution might be partly explained by virus adaptation to therapeutic agents and enhanced escape from vaccine-induced and natural immunity formed by other SARS-CoV-2 strains. Omicron’s high mutation rate in the Spike protein, as well as its previously described high genome mutation rate (Kandeel et al., 2021), revealed a gap between it and other SARS-CoV-2 strains, indicating the absence of a transitional evolutionary form to the Omicron strain. Therefore, Omicron has emerged as a new serotype and divergent from the evolutionary lineage of other SARS-CoV-2 strains. Omicron is a rapidly evolving variant of high concern, whose new subvariants continue to manifest. Its further understanding and the further monitoring of key mutations that provide virus immune escape and/or high affinity towards the receptor could be useful for vaccine and therapeutic development in order to control the evolutionary direction of the COVID-19 pandemic.

Principal component analysis (PCA) is used to reduce the dimensionalities of high dimensional datasets in a variety of research areas. For example, biological macromolecules, such as proteins, exhibit many degrees of freedom, allowing them to adopt intricate structures and exhibit complex functions by undergoing large conformational changes. Therefore, molecular simulations of and experiments on proteins generate a large number of structure variations in high dimensional space. PCA and many PCA-related methods have been developed to extract key features from such structural data, and these approaches have been widely applied for over 30 years to elucidate macromolecular dynamics. This review mainly focuses on the methodological aspects of PCA and related methods, and their applications for investigating protein dynamics.

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

COVID-19 emerged in Wuhan and is later declared as a pandemic by World Health Organization. Different-aged people have varying gender-wise immunity control properties that necessitates understanding COVID-19 impact on age and gender which does not exist, currently. In this paper, COVID-19 surveillance variables are extensively studied along with hospitalization, tests-performed, and recovery data. Dataset is curated from three sources; however, age and gender data belong to Belgium, particularly. Visualizations, frequencies, Pearson’s and polyserial correlation, student’s t-test, and Cramer’s V are used for enhanced analysis. Results show higher mortality rate in males and need of more ventilators to combat severe symptoms.

Background: Since March 2020, Spain is severely hit by the ongoing pandemic of coronavirus disease 19 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Understanding and disrupting the early transmission dynamics of the infection is crucial for impeding sustained transmission. Methods: We recorded all COVID-19 cases and traced their contacts in an isolated rural community. We also sampled 10 households, 6 public service sites and the wastewater from the village sewage for environmental SARS-CoV-2 RNA. Results: The first village patient diagnosed with COVID-19-compatible symptoms occurred on March 3, 2020, twelve days before lockdown. A peak of 39 cases occurred on March 30. By May 15, the accumulated number of symptomatic cases was 53 (6% of the population), of which only 22 (41%) had been tested and confirmed by RT-PCR as SARS-CoV-2 infected, including 16 hospitalized patients. Contacts (n=144) were six times more likely to develop symptoms. Environmental sampling detected SARS-CoV-2 RNA in two households with known active cases and in two public service sites: the petrol station and the pharmacy. Samples from other sites and the wastewater tested negative. Conclusions: The low proportion of patients tested by RT-PCR calls for urgent changes in disease management. We propose that early testing of all cases and their close contacts would reduce infection spread, reducing the disease burden and fatalities. In a context of restricted testing, environmental RNA surveillance might prove useful for early warning and to identify high-risk settings enabling a targeted resource deployment.

The bipolar mitotic spindle drives accurate chromosome segregation by capturing the kinetochore and pulling each set of sister chromatids to the opposite poles. In this review, we describe recent findings on the multiple pathways leading to bipolar spindle formation in fission yeast and discuss these results from a broader perspective. Roles of four mitotic kinesins (Kinesin-5, Kinesin-6, Kinesin-12 and Kinesin-14) in spindle assembly are depicted, and how a group of microtubule-associated proteins, sister chromatid cohesion and the kinetochore collaborates with these motors is shown. We have paid special attention to the molecular pathways that render otherwise essential Kinesin-5 to become non-essential: how cells build bipolar mitotic spindles without the need for Kinesin-5 and where the alternate forces come from are considered. We highlight the force balance for bipolar spindle assembly and explain how outward and inward forces are generated by various ways, in which the proper fine-tuning of microtubule dynamics plays a crucial role. Overall, these new pathways have illuminated remarkable plasticity and adaptability of spindle mechanics. Kinesin molecules are regarded as prospective targets for cancer chemotherapy and many specific inhibitors have been developed. However, several hurdles have arisen against their clinical implementation. This review provides insight into possible strategies to overcome these challenges.

We derive time evolution equations, namely the Schrodinger-like equations and the Klein-Gordon equations for coherent fi elds and the Kadanoff-Baym (KB) equations for quantum fluctuations, in Quantum Electrodynamics (QED) with electric dipoles in 2 + 1 dimensions. Next we introduce a kinetic entropy current based on the KB equations in the 1st order of the gradient expansion. We show the H-theorem for the Leading-Order self-energy in the coupling expansion (the Hartree-Fock approximation). We show a conserved energy in the spatially homogeneous systems in the time evolution. We derive aspects of the super-radiance and the equilibration in our single Lagrangian. Our analysis can be applied to Quantum Brain Dynamics, that is QED with water electric dipoles. The total energy consumption to maintain super-radiant states in microtubules seems to be within the energy consumption to maintain the ordered systems in a brain.

Li₂MnO₃ is critical component in the well-studied Li-excess cathode materials xLi₂MnO₃•(1- x)LiMO₂ for achieving high lithium storage capacity. In this article, the diffusion of Li ions in Li₂MnO₃ is studied using molecular dynamics (MD) simulation with well-behaved empirical force fields obtained by fitting against the crystal structure from experiment and phonons calculated using Density Function Theory (DFT). We have found two possible tetrahedral hopping channels, 0-TM and 1-TM(Mn⁴⁺) channel, which are differentiated by the face sharing octahedral cations. Simulation results show that the 0-TM channel is active for Li hopping, while 1-TM(Mn4+) channel is inactive. During the delithiation process, the Li ions in the TM layered are firstly removed, then those in the Li layer. However, the Li ions will be trapped in the tetrahedral 0-TM channels as long as the four face sharing octahedral sites are cleared. Up to x=1.0 for Li₂-xMnO₃, almost all the Li ions are located at the tetrahedral sites, forming a regular array along a axis. The de-intercalation of tetrahedral Li ions requires a high voltage (>5.2 V vs. Li/Li+), limiting the practical capacities measured in lab. The diffusion of Mn ions into the Li layers is observed in a deeper delithiated structure (x=1.2 for Li₂-xMnO₃), indicating an initial phase transformation to a spinel-like structure. However, the Mn ions are mainly trapped in the tetrahedral sites in the Li layer, instead of the octahedral sites fin spinel-like structure. A few of Mn ions diffusing into the octahedral sites in Li layers have no face sharing tetrahedral Li ions, revealing a further Li de-intercalation is imperative for the complete phase transformation. Our model is not stable for x≥1.4 in Li₂-xMnO₃. Other charge compensation mechanism should be considered in this high delithiation stage, eg. oxygen release.

Measurements of optical properties have been used for decades to study particle distributions in the ocean. They have been found useful to constrain suspended mass concentration as well as particle-related properties such as size, composition, packing (particle porosity or density) and settling velocity. Optical properties, however, provide measurements that are biased, as certain particles (based on size, composition, shape or packing) contribute to a specific property more than others. Here we study this issue both theoretically as well as by contrasting different optical properties collected simultaneously in a bottom boundary layer, to highlight the utility of such measurements as well as the biases we are likely to encounter using different optical properties to study suspended particles. In particular, we investigate the possibility to infer settling velocity from vertical profiles of optical measurements, finding that the effects of aggregation dynamics can seldom be ignored.

The result of the multidisciplinary collaboration of researchers from different areas of knowledge to validate a solar radiation model is presented. The MAPsol is a 3D local-scale adaptive solar radiation model that allows to estimate direct, diffuse and reflected irradiance for clear sky conditions. The model includes the adaptation of the mesh to complex orography and albedo, and considers the shadows cast by the terrain and buildings. The surface mesh generation is based on surface refinement, smoothing and parameterisation techniques and allows the generation of high quality adapted meshes with a reasonable number of elements. Another key aspect of the paper is the generation of a high-resolution digital elevation model (DEM). This high-resolution DEM is constructed from LiDAR data and its resolution if two times more accurate than the publicly available DEMs. The validation process uses direct and global solar irradiance data obtained from pyranometers at the University of Salamanca located in an urban area affected by systematic shading from nearby buildings. This work provides an efficient protocol for studying solar resources, with particular emphasis on areas of complex orography and dense buildings where shadows can potentially make solar energy production facilities less efficient.

We propose a theoretical Photocurrent - Voltage characteristic (PC-V) model to assess the interfacial phenom-ena for a photo-electrochemical cell (PEC). The origin of voltage deficits and the distribution of the photocur-rent across the semiconductor-electrolyte interface (SEI) are reported for the cell. The model predicts the hole exchange current parameter to extract the cell polarization data at the SEI. The potential drop across the SEI across the cell is mapped for the n-type cells. The simulation results of the Pc-V model are used to differentiate the effect of the bulk and space charge region (SCR) recombination in the semiconductor cells. A deep neural network model is developed to assess the electron-hole transfer mechanism using the Pc-V characteristic curve. The applicability of the model is tested and validated with the real time data. The results show good agreement with the experimental data.

The intricate functionality of the vertebrate retina relies on the interplay between neurotransmitter activity and calcium dynamics, offering important insights into de-velopmental processes, physiological functioning, and disease progression. Neuro-transmitters orchestrate cellular processes to shape the behavior of the retina under diverse circumstances. Despite research to elucidate the roles of individual neuro-transmitters in the visual system, there remains a gap in our understanding of the holistic integration of their interplay with calcium dynamics in the broader context of neuronal development, health, and disease. To address this gap, the present review explores the mechanisms used by the neurotransmitters glutamate, GABA, glycine, dopamine, and acetylcholine and their interplay with calcium dynamics. This con-ceptual outline is intended to inform and guide future research, underpinning novel therapeutic avenues for retinal-associated disorders.

Non-standard Lagrangians do not display any discernible energy-like terms, yet they give the same equations of motion as standard Lagrangians, which have easily identifiable energy-like terms. A new method to derive non-standard Lagrangians for second-order nonlinear differential equations with damping is developed and the limitations of this method are explored. It is shown that the limitations do not exist only for those nonlinear dynamical systems that can be converted into linear ones. The obtained results are applied to selected population dynamics models for which non-standard Lagrangians and their corresponding null Lagrangians and gauge functions are derived, and their roles in the population dynamics are discussed.

This study aims to explore the possibility of estimating a multitude of kinematic and dynamic quantities using subject-specific musculoskeletal models in real-time. The framework was designed to operate with marker-based and inertial measurement units enabling extensions far beyond dedicated motion capture laboratories. We present the technical details for calculating the kinematics, generalized forces, muscle forces, joint reaction loads, and predicting ground reaction wrenches during walking. Emphasis was given to reduce computational latency while maintaining accuracy as compared to the offline counterpart. Notably, we highlight the influence of adequate filtering and differentiation under noisy conditions and its importance for consequent dynamic calculations. Real-time estimates of the joint moments, muscle forces, and reaction loads closely resemble OpenSim's offline analyses. Model-based estimation of ground reaction wrenches demonstrates that even a small error can negatively affect other estimated quantities. An application of the developed system is demonstrated in the context of rehabilitation and gait retraining. We expect that such a system will find numerous applications in laboratory settings and outdoor conditions with the advent of predicting or sensing environment interactions. Therefore, we hope that this open-source framework will be a significant milestone for solving this grand challenge.

The unexploited unification of general relativity and quantum physics is a painstaking issue that prevents physicists to properly understanding the whole of Nature. Here we propose a pure mathematical approach that introduces the problem in terms of group theory. Indeed, we build a cyclic groupoid (a nonempty set with a binary operation defined on it) that encompasses both the theories as subsets, making it possible to join together two of their most dissimilar experimental results, i.e., the commutativity detectable in our macroscopic relativistic world and the noncommutativity detectable in the quantum, microscopic world. This approach, combined with the Connes fusion operator, leads to a mathematical framework useful in the investigation of relativity/quantum mechanics relationships.

(1) Background: The rapid evolution of the internet and technological infrastructure has led to a surge in data generation across various contexts, increasing the use of machine learning tools to extract valuable information. Clustering, particularly using the K-means algorithm, is a common technique. However, determining the optimal number of clusters in K-means is challenging, as traditional methods like the elbow method can be imprecise and subjective. This study proposes a more accurate and objective method to identify the optimal number of clusters. (2) Methods: The proposed method utilizes the numerical derivative of cluster inertias and the maximum value of the ratio between contiguous derivatives. Implemented in Python using sklearn, numpy, and matplotlib, the method was validated with synthetic datasets generated by artificial intelligence, where cluster numbers are clearly distinguishable. (3) Results: The method proved to be more precise and less subjective than the traditional elbow method, accurately identifying the optimal number of clusters in all tested synthetic datasets. Additionally, it demonstrated computational efficiency with minimal RAM usage and execution time, making it suitable for practical data analysis applications. (4) Conclusions: This new mathematical and computational method significantly improves the determination of the optimal number of clusters in K-means, offering a more accurate and objective alternative to traditional techniques. Future work will extend this method to hierarchical clustering and develop a cloud service for wider accessibility.

A Pt(II) complex featuring chelating tridentate bis-aryloxide tetrahydropyrimidinium based N-heterocyclic carbene (NHC) was synthesized and characterized by using different techniques. The electrochemical properties of the complex were investigated by cyclic voltammetry as well as differential pulse voltammetry, which revealed two reversible one-electron oxidation processes. The chemical generation and isolation of one-electron-oxidized species were performed oxidizing the initial complex by means of AgBF4. The combined UV-Vis/NIR- and EPR-spectroscopy studies supported by density functional theory (DFT) calculations suggest the formation of Pt(II)-phenoxyl radical complex. The latter open-shell derivative was structurally characterized by means of X-ray diffraction analysis. Finally, the neutral platinum complex was tested as a mediator in the process of electrocatalytic oxidation of 2-(methylamino)ethanol (MEA).

PG16 is a broadly neutralizing antibody that binds to the gp120 subunit of the HIV-1 Env protein. The major interaction site is formed by the unusually long complementarity determining region (CDR) H3. The CDRH3 residue Tyr100H is known to represent a tyrosine sulfation site; however, this modification is not present in the experimental complex structure of PG16 with full-length HIV-1 Env. To investigate the role of sulfation for this complex, we modeled the sulfation of Tyr100H and compared the dynamics and energetics of the modified and unmodified complex by atomistic molecular dynamics simulations. Our results show that sulfation does not affect the overall conformation of CDRH3, but still enhances gp120 interactions both at the site of mutation and for the neighboring residues. This stabilization affects not only protein-protein contacts, but also the interactions between PG16 and the gp120 glycan shield. Further, we also investigated whether PG16-CDRH3 is a suitable template for the development of peptide mimetics. For a peptide spanning residues 93-105 of PG16 we obtained an experimental EC50 value of 3nM for the binding of gp120 to the peptide. This affinity can be enhanced by almost one order of magnitude by artificial disulfide bonding between residues 99 and 100F. In contrast, any truncation results in significantly lower affinity, suggesting that the entire peptide segment is involved in gp120 recognition. Their high affinity makes PG16-derived peptides useful building blocks for further optimization to obtain a potent inhibitor that efficiently blocks HIV-1 infection.

Endophytic fungi are a diverse group of microorganisms that colonize the inter- or intracellular spaces of plants for mutual benefits. The interactions with a host plant and other microbiomes are multidimensional and play a crucial role in the production of secondary metabolites. We screened bioactive compounds present in the extracts of Aspergillus flavus, an endophytic fungus isolated from the roots of the medicinal grass Cynodon dactylon, for its anticancer potential. Ethyl acetate extract from isolated A. flavus showed significant cytostatic effects (IC50: 16.25 μg mL−1) against breast cancer cells (MCF-7). Morphology of cells and DAPI stained nuclei along with the results of flow cytometry annexin V/PI assay suggested apoptosis to be the main process leading to cells’ death. While investigating the mechanism that triggers apoptosis, we found that the extract of A. flavus increased ROS generation and caused loss of mitochondrial membrane potential of MCF-7 cells. To identify the metabolites that might be responsible for the anticancer effect, the extract was examined using gas chromatography-mass spectrometry (GC-MS). Interestingly, nine phytochemicals were found to have potential inhibitory effects of anti-apoptotic protein (Bcl-2) in the breast cancer cells. In the in silico molecular docking and molecular dynamics simulation studies revealed that two compounds: 2,4,7-Trinitrofluorenone and 3alpha, 5alpha-Cyclo-ergosta-7,9(11),22t-triene-6beta-ol exhibited significant binding affinities (-9.20, and -9.50 Kcal mol-1, respectively) against Bcl-2 along with binding stability and intermolecular interactions of its ligand-Bcl-2 complexes. Overall, the study found that the endophytic A. flavus from C. dactylon contains plant-like bioactive compounds that have a promising effect in breast cancer.

The current work aims to develop an approximation of the slice of Minkowski sum of finite number of ellipsoids, sliced up by an arbitrarily oriented plane in Euclidean space $\mathbb{R}^3$ that, to the best of the author's knowledge, has not been addressed yet. This approximation of the actual slice is in a closed form of an explicit parametric equation in the case that the slice is not passing through those zones of the Minkowski surface with high curvatures, namely the "corners". At corners with high curvatures an alternative computational algorithm is introduced in which a family of ellipsoidal inner and outer bounds of the Minkowski's sum are used to construct a "narrow strip" for the actual slice of Minkowski sum. This strip can narrow persistently for a few more number of constructing bounds to precisely coincide on the actual slice of Minkowski sum. This algorithm is also applicable to the cases of slice of Minkowski sum of ellipsoids with high aspect ratio. In line with the main goal, some ellipsoidal inner and outer bounds of the Minkowski sum are reviewed, including the so called "Kurzhanski's" bounds. Also some ellipsoidal approximations are suggested for the Minkowski sum, which they can be used, as well as the inner and outer bounds, in calculation of the suggested parametric approximation of the slice of Minkowski sum.

Manzamines are complex polycyclic marine-derived β-carboline alkaloids with reported anticancer, immunostimulatory, anti-inflammatory, antibacterial, antiviral, antimalarial, neuritogenic, hyperlipidemia and atherosclerosis suppression bioactivities, putatively associated with inhibition of glycogen synthase kinase-3, cyclin-dependent kinase 5, and vacuolar ATPases. We hypothesized that additional and yet undiscovered molecular targets might be associated with Manzamine A (MZA) reported pharmacological properties. We report herein for the first time to our knowledge that MZA inhibited a 90kDa ribosomal protein kinase S6 (RSK1) when screened against a panel of 30 protein kinases. Furthermore in vitro RSK kinase assays demonstrated a 10-fold selectivity in potency of MZA against RSK1 versus RSK2. MZA’s differential binding and selectivity toward the two isoforms is also supported by computational docking experiments. Specifically, the RSK1-MZA (N- and C-termini) complexes appear to have stronger interactions and preferable energetics contrary to the RSK2-MZA ones. In addition, our computational strategy suggests that MZA binds to the N-terminal kinase domain of RSK1 rather than the C-terminal domain. RSK is a vertebrate family of cytosolic serine-threonine kinases that act downstream of the ras-ERK1/2 (extracellular-signal-regulated kinase 1/2) pathway, which phosphorylates substrates shown to regulate several cellular processes including growth, survival and proliferation. Consequently, our findings have lead us to hypothesize that MZA and the 80 currently known manzamine-type alkaloids isolated from several sponge genera, may have novel pharmacological properties.

Digital recruitment systems have revolutionized the hiring paradigm, imparting exceptional efficiencies and extending the reach for both employers and job seekers. This investigation scrutinizes the efficacy of classical machine learning methodologies alongside advanced large language models (LLMs) in aligning resumes with job categories. Traditional matching techniques, such as Logistic Regression, Decision Trees, Naïve Bayes, and Support Vector Machines, are constrained by the necessity of manual feature extraction, limited feature representation, and performance degradation, particularly as dataset size escalates, rendering them less suitable for large-scale applications. Conversely, LLMs like GPT-4, GPT-3, and LLAMA, adeptly process unstructured textual content, capturing nuanced language and context with greater precision. We evaluate these methodologies utilizing two datasets comprising resumes and job descriptions to ascertain accuracy, efficiency, and scalability. Our results reveal that while conventional models excel with structured data, LLMs significantly enhance the interpretation and matching of intricate textual information. This study highlights the transformative potential of LLMs in recruitment, offering insights into their application and future research avenues.

Fragile X syndrome (FXS), the most common monogenic cause of inherited intellectual disability and autism spectrum disorder, is caused by a full mutation (>200 CGG repeats) in the Fragile X Messenger Ribonucleoprotein 1 (FMR1) gene. Individuals with FXS experience a wide range of challenges related to social interaction (SI). Animal models, such as Drosophila melanogaster model for FXS where the only ortholog of human FMR1 (dFMR1) is mutated, have played a crucial role in understanding of FXS. The aim of this study was to investigate SI in the dFMR1B55 mutants using the novel Drosophila Shallow Chamber and a Python data processing pipeline based on social network analysis (SNA). In comparison with wild-type flies (w1118), SNA analysis in dFMR1B55 mutants revealed hypoactivity, fewer connections in their networks, a lower ability to efficiently transmit information, fewer alternative pathways for information transmission, a higher variability in the number of interactions they achieved, and tended to stay near the boundaries of the testing chamber. These observed alterations indicate the presence of characteristic strain-dependent social networks in dFMR1B55 flies, commonly referred to as the group phenotype. Finally, a combination of novel research tools is a valuable method for SI research in fruit flies.

Oil-Gan, also known as emblica, is the fruit of the genus Phyllanthus emblica L. The fruits of these trees are high in nutrients and have excellent effects on health care and development values. There are many methods for the management of diabetic nephropathy (DN). However, there is a lack of effective drugs for treating DN from throughout the disease course. The primary aim of this study was to examine the protective effects (including urine analyses, the measurement of inflammatory cytokine levels, and histological examination) and mechanisms of action of an ethyl acetate extract of P. emblica (EPE) on db/db mice, an animal model of diabetic nephropathy, as well as a secondary aim of examining the expression levels of protein kinase Cα (PKCα) in the kidney and its downregulation of vascular endothelial growth factor (VEGF) and fibrosis gene transforming growth factor-β1 (TGF-β1) by Western blot analyses. Eight db/m C57BLKS/J mice were used as the control group. Forty db/db mice were randomly divided into five groups. Treatments included vehicle, EPE1, EPE2, EPE3 (at doses of 100, 200, or 400 mg/kg EPE), or the comparative drug aminoguanidine for 8 weeks. After 8 weeks of treatment, blood samples were collected for analyses of blood glucose, insulin, and HbA1c levels, and pancreatic and kidney tissues were dissected for histological analyses. The present study indicated that the administration of EPE to db/db mice effectively controlled hyperglycemia and hyperinsulinemia by markedly lowering blood glucose, insulin, and glycosylated HbA1c levels. Administration of EPE to db/db mice decreased the levels of BUN and creatinine both in blood and urine and reduced urinary albumin excretion and the albumin creatine ratio (UACR) in urine. Moreover, EPE treatment decreased the blood levels of inflammatory cytokines, including kidney injury molecule-1 (KIM-1), C-reactive protein (CRP), and NLR family pyrin domain containing (NLRP3). Our findings showed that EPE not only had antihyperglycemic effects but also improved renal function in db/db mice. Histological examination of the kidney by immunohistochemistry indicated that EPE can improve kidney function by ameliorating glomerular morphological damage following glomerular injury; alleviating proteinuria by upregulating the expression of nephrin, a biomarker of early glomerular damage; and inhibiting glomerular expansion and tubular fibrosis. Moreover, the administration of EPE to db/db mice increased the expression levels of p- PKCα/t-PKCα but decreased the expression levels of VEGF and renal fibrosis biomarkers (TGF-β1, collagen IV, p-Smad2, p-Smad3, and Smad4), as shown by Western blot analyses. These results implied that EPE as a supplement has a protective effect against renal dysfunction through the amelioration of insulin resistance as well as the suppression of nephritis and fibrosis in a DN model.

Convolutional Neural Networks (CNNs) are often criticized for their lack of transparency, acting as 'black boxes' in decision-making, a challenge compounded by class imbalance in ECG datasets, which limits their clinical application. This study introduces a CNN-based ECG signal classification model that enhances interpretability and addresses class imbalance through the Synthetic Minority Over-sampling Technique (SMOTE). The model also integrates Uniform Manifold Approximation and Projection (UMAP) for dimensionality reduction and SHAP value analysis, facilitating the visualization of decision boundaries and the assessment of feature contributions. Our evaluation using the MIT-BIH Arrhythmia Database highlights the model's high performance, with accuracy and precision nearing 1.00 for Normal ECG (NOR), Left Bundle Branch Block (LBBB), Right Bundle Branch Block (RBBB), and Ventricular Premature Beat (PVC) in the six-class task. In the ten-class task, the model demonstrated robustness, particularly with an accuracy of 0.9846, precision of 0.9783, recall of 0.9736, and F1 score of 0.9760 in Pacemaker Fusion Beat (PFHB), supported by an AUC of 0.9999 and AP of 0.9885. These results underscore the model's efficacy in cardiac rhythm recognition and resilience to class imbalance. Future research will explore sophisticated model architectures and feature extraction methods to enhance the model's generalization and clinical applicability for early heart disease diagnosis and personalized treatment.

Educational institutions must identify students who are academically struggling to provide them with necessary support to improve their performance. In this context, recommendation systems powered by deep learning techniques are vital for detecting and categorizing such students. These systems help students plan their future by uncovering patterns in their historical academic data. This study introduces a new deep learning model designed to classify academically underperforming students in educational settings. The model incorporates a Gated Recurrent Neural Network (GRU) and includes specific neural network features like a dense layer, max-pooling layer, and the ADAM optimization algorithm. The model's training and evaluation were conducted using a dataset comprising 15,165 student assessment records from various academic institutions. The performance of the developed GRU model was benchmarked against other educational recommendation systems, including Recurrent Neural Network models, AdaBoost, and the Artificial Immune Recognition System v2. The proposed GRU model demonstrated remarkable accuracy, achieving an overall rate of 99.70%.

The strategy of any organization is based on the growth of its customer base, and one of 5 its principles is that selling a product to an existing customer is much more profitable than acquiring 6 a new customer. However, this approach has several opportunities for improvement, since it usu- 7 ally has a totally reactive approach, which does not give opportunity to the areas specialized in 8 customer experience and recovery, to give an effective response for that moment, since the customer 9 is gone at the time of the intervention. This happens because usually a diagnostic analysis of cus- 10 tomers who have stopped buying products or services in a defined period, commonly three (3) pe- 11 riods or months, is performed. This paper challenges the way to face this problem, and proposes 12 the development of a complete solution, which does not focus exclusively on the prediction of 13 churn, as is usually done in the state of the art research, but to intervene in different interactions 14 that can be carried out with customers. The above focused not only to prevent customer churn, but 15 to generate an added value of continuous improvement in sales processes, increase customer pene- 16 tration, leading to an improvement in customer experience and consequently, an increase in cus- 17 tomer loyalty.

The sustainability of ecotourism is the backbone of tourism development of a country. Ecotourism can contribute to both conservation and development in which involves dynamic relationship between tourism, biodiversity and communities, facilitate by great management. The purpose of this study is to analyze the dimensions of the socio-economic and environmental impacts of ecotourism in communities surrounding the Tasik Kenyir in Terengganu, Malaysia. This study provides a framework for the development and evaluation of ecotourism. The framework will determine if the relationships between indicators are positively correlated which will result in positive contribution to the other by using System Dynamic. Socio-cultural and economic data will be collected through interviews and group discussions in selected communities in Tasik Kenyir. Data on wildlife will be extracted from secondary data from Kenyir Research Institute, Universiti Malaysia Terengganu. The data analysis will explore the socio-cultural and economic differences between and within different communities due to ecotourism development, the contribution of ecotourism to conservation activities, local support for conservation and ecotourism as well as the influence of tourist activities on the distribution of wildlife species in Tasik Kenyir. This study aims to contribute toward understanding the natural resource community-ecotourism inter-relationship and help to bridge the knowledge gap that hinders biodiversity conservation initiatives. The findings will be used as a base for further development of ecotourism and will recommend alternative management options where necessary for the study area.

The in vitro cultivation of M. leprae has not been possible since it was described as causing leprosy, and the limitation of animal models for clinical aspects makes studies on leprosy and bacteria-human host interaction a challenge. Our aim was to standardize the ex vivo skin model (hOSEC) to maintenance and study of M. leprae as an alternative animal model. Bacillary suspensions were inoculated into human skin explants and sustained in DMEM medium until 60 days. Explants were evaluated by RT-PCR-16SrRNA, and cytokines gene expression. Viability and infectivity of bacilli recovered from explant (D28 and D60) were evaluated using the Shepard’s model. All explants were RT-PCR-16srRNA positive. Viability and infectivity of recovered bacilli from explants, analyzed after 5 months of inoculation in mice showed an average positivity of 31%, being the highest positivity in the D28 groups (80%). Furthermore, our work showed different pattern in cytokines gene expression (TGF-β, IL-10, IL-8 and TNF-α) in the presence of alive or dead bacilli. Although changes can be made for improve future experiments, our results have demonstrated that it is possible to use the hOSEC to maintain M. leprae for 60 days, interacting with the host system, an important step in the development of experimental models for studies on the biology of the bacillus, its interactions, and drug susceptibility.

Cytokinesis, the process by which the cytoplasm divides to generate two daughter cells after mitosis, is a crucial stage of the cell cycle. Successful cytokinesis must be coordinated with chromosome segregation and requires the fine orchestration of several processes, such as constriction of the actomyosin ring, membrane reorganisation, and, in fungi, cell wall deposition. In Saccharomyces cerevisiae, commonly known as budding yeast, septins play a pivotal role in the control of cytokinesis by assisting the assembly of the cytokinetic machinery at the division site and controlling its activity. Yeast septins form a collar at the division site that undergoes major dynamic transitions during the cell cycle. This review will discuss the functions of septins in yeast cytokinesis, their regulation and the implications of their dynamic remodelling for cell division.

This study investigates the application of deep residual networks for predicting the dynamics of interacting three-dimensional rigid bodies. We present a framework combining a 3D physics simulator implemented in C++ with a deep learning model constructed using PyTorch. The simulator generates training data encompassing linear and angular motion, elastic collisions, fluid friction, gravitational effects, and damping. Our deep residual network, consisting of an input layer, multiple residual blocks, and an output layer, is designed to handle the complexities of 3D dynamics. We evaluate the network's performance using a dataset of 10,000 simulated scenarios, each involving 3-5 interacting rigid bodies. The model achieves a mean squared error of 0.015 for position predictions and 0.022 for orientation predictions, representing a 25% improvement over baseline methods. Our results demonstrate the network's ability to capture intricate physical interactions, with particular success in predicting elastic collisions and rotational dynamics. This work significantly contributes to physics-informed machine learning by showcasing the immense potential of deep residual networks in modeling complex 3D physical systems. We discuss our approach's limitations and propose future directions for improving generalization to more diverse object shapes and materials.

This qualitative study explores the dynamics of supplier relationships among Italian restaurant managers, aiming to uncover the strategic practices and challenges in supplier relationship management (SRM) within the culinary industry. Through semi-structured interviews with a diverse sample of restaurant managers across Italy, the study examines how trust, communication, adaptive sourcing strategies, and innovation influence supplier interactions and operational outcomes. Findings reveal that trust-building is foundational to establishing reliable supplier partnerships, crucial for ensuring consistent delivery of high-quality ingredients essential for culinary excellence. Effective communication channels and negotiation techniques are pivotal in clarifying expectations, resolving conflicts, and fostering collaborative relationships with suppliers. Adaptive sourcing strategies, including diversification of supplier bases and local sourcing initiatives, enable managers to navigate market dynamics and meet consumer demands effectively. Innovation emerges as a catalyst for differentiation and sustainability in supplier relationships, with managers engaging in collaborative product development and embracing sustainability initiatives to align with consumer preferences and corporate values. Despite facing challenges such as pricing pressures, supply chain logistics complexities, and regulatory compliance, proactive management strategies and operational agility enable managers to mitigate risks and capitalize on opportunities in supplier management. Theoretical implications enrich understanding of SRM dynamics in the culinary sector, while practical implications suggest strategies for optimizing supplier relationships, enhancing operational efficiency, and sustaining competitive advantage. Future research could explore technological advancements, consumer trends, and longitudinal impacts of SRM practices on business performance within the restaurant industry.

The current investigation scrutinized the strategic approaches employed by the top four teams in the Brazilian Men's Volleyball Superliga, according to the match's opponent. The study encompasses the analysis of 22 matches, involving teams ranked first through fourth, competing against each of the 12 teams participating in the 21-22 season of the Brazilian Men's Volleyball Superliga, including one home and one away match for each team. Utilizing social network analysis facilitated the identification of the interconnections and particularities among all variables, offering a comprehensive perspective. The findings unveiled that during the offensive phase, the second, third, and fourth-ranked teams consistently exhibited higher eigenvector values, irrespective of the opposing team, notably when the middle-blocker positioned themselves in front and near the setter. Conversely, the championship-winning team displayed variations in offensive tactics. The team securing the second position demonstrated alterations in setting placement, whereas the other teams executed settings aimed at zones 3 and 4. Additionally, the initial setter's position at the commencement of a rally displayed varying eigenvector values based on the opponent, indicating team rotation as a performance determinant. Thus, barring the finalist team, the performance of the remaining teams is intricately intertwined with the individual characteristics of players.

The pressing threat of global warming poses significant risks to plant survival, adversely affecting their growth and agricultural productivity. It is crucial to understand how plants react to heat stress at the molecular level to develop crops that can withstand higher temperatures. In our study, we investigated the proteome dynamics of *Arabidopsis thaliana* seedlings under moderate heat stress conditions (30°C) using a combination of 15N-stable isotope labeling and the ProteinTurnover algorithm. This approach allowed us to closely examine the proteomic changes across different cellular compartments. Our findings revealed significant changes in the turnover rates of 571 proteins, with an average increase of 1.4-fold, indicating enhanced protein dynamics under heat stress. Notably, root soluble proteins showed more subtle changes, suggesting tissue-specific responses. We also detected significant turnover variations in proteins involved in redox signaling, stress response, and metabolism, highlighting the complex nature of these adaptive mechanisms. In contrast, proteins related to carbohydrate metabolism and mitochondrial ATP synthesis showed little change, underscoring their stability. This detailed analysis illuminates the proteomic adaptations of *Arabidopsis* seedlings to moderate heat stress, enhancing our understanding of plant thermal resilience and supporting efforts to develop thermotolerant crops.

This short paper briefly explores the interplay between quantum mechanics and gravity, drawing from the principle of gravitational redshift and bringing it into quantum mechanical frameworks. The exploration looks through quantum mechanical relations and equations such as Planck-Einstein relation, De-Broglie’s relation and the relativistic wave equations, and propagators, accounting for the presence of gravitational fields through gravitational redshift of its momentum.

This article objective was to identify a centenary trend in the growth and development of girls in the metropolis of Moscow. Material and methods — The physical development (body length and weight, chest circumference, right hand muscle strength, and menstrual function development) of Moscow girls was studied during the period from 1920 to 2020. The amount of own observations was 4581 girls aged 8-17 years. Results – A comparative analysis of the physical development of Moscow school girls of different decades revealed a statistically significant increase in body length by 3-5 cm and a significant increase in chest circumference in all age groups of girls of the beginning of the XXI century, compared with their peers in the 1960s and 1980s, which indicates the completion of the gracialization processes that have been observed since the 1980s. However, in all age groups, a decrease in the muscle strength of the right hand is still being noticed. Earlier terms of menarshe onset in modern Moscow school girls (12 years 9 months) and a shift in growth jumps to earlier terms were established. It is shown that the age of menstruation depends on the level of family wealth. Conclusions. In Moscow girls in the centenary dynamics, a tendency to increase the total body size and shift the terms of biological maturation to earlier terms was revealed.

Mammalian fertilization initiates the reprogramming of oocytes and sperm, leading to the formation of a totipotent zygote. The zygotic genome remains transcriptionally silent throughout this intricate process, undergoing the maternal-to-zygotic transition (MZT) and subsequent zygotic genome activation (ZGA). Histone modifications are pivotal in shaping cellular identity and gene expression in many mammals. Recent advances in chromatin analysis enable a detailed exploration of histone modifications during ZGA. This review delves into conserved and unique regulatory strategies, providing essential insights into the dynamic changes in histone modifications and their variants during ZGA in mammals. The objective is to explore recent advancements in leading mechanisms related to histone modifications governing this embryonic development phase in depth. These considerations will be useful for informing future therapeutic approaches that target epigenetic regulation in diverse biological contexts, ranging from regenerative medicine to cancer research. It will also contribute to the extensive areas of evolutionary and developmental biology and possibly lay the foundation for future research and discussion on this seminal topic.

The phenomenon of droplet impact on moving surfaces is widely observed in fields such as transportation, rotating machinery, and inkjet printing. Droplets exhibit non-axisymmetric behavior due to the motion of solid surfaces which significantly determines core parameters such as contact time, maximum spreading radius, and bounding velocity, thereby affecting the efficiency of related applications. In this study, we focus on kinetics and morphology of the non-axisymmetric bouncing behaviors for droplets impacting on a moving superhydrophobic surface (SHPS) within the normal (Wen) and tangential (Wet) Weber numbers. Considering the influences of moving surface on the contact area and contact time, the previous scaling formula for the horizontal velocity of droplets has been improved. Based on the velocity superposition hypothesis, we establish a theoretical model for the ratio of the maximum spreading radius at both ends depending on Wen and Wet. This research provides both experimental and theoretical evidence for understanding and controlling the non-axisymmetric behavior of droplets impacting on moving surfaces.

This article is the fourth part of a scientific project under the general title “Geometrized vacuum physics based on the Algebra of Signatures". In the first three articles [1,2,3], the foundations of the Algebra of Stignatures were laid and the main aspects of the kinematics of vacuum layers were considered. This article continues the development of the mathematical apparatus of the proposed project, in particular, the dynamics of vacuum layers is developed based on the Algebra of Signatures. The development of this direction of research (with simplifications related to Riemann's differential geometry) led to the possibility of a geometrized representation of the electric field strength and magnetic field induction. This geometrized mathematical apparatus allows one to interpret the electromagnetic field as an interweaving of accelerated and rotational flows of the adjacent layers of vacuum. The proposed dynamic models of accelerated movements and rotations of vacuum layers can provide a theoretical basis for the development of “zero” (i.e. vacuum) technologies.

Non-normal mode stability analysis has long been employed to study linear transient characteristics of wall bounded shear flows. However, the application of this approach to investigate shear flows with stratified thermal conditions (STCF) has received limited attention. This paper examines thermal effects on Taylor-Couette flow. The results in this study indicate the possibility of a subcritical bifurcation in stratified Taylor-Couette flow.

Social insects, such as honey bees exhibit complex behavioral patterns and their inconspicuous coordination enables decision-making on the colony level. It is thus proposed, that a high-level description of their collective behavior might share commonalities with neural processes in the brains. At the same time, recent research concerning overarching features of neural activity implies that brains are poised at the edge of the critical phase transition and that such a state is enabling maximal computational power and adaptability. In our research, we applied some tools developed in the computational neuroscience field to the dataset of bee trajectories recorded within the hive, during the course of many days. Our results imply that certain characteristics of the system are remarkably similar to the Ising model when it operates at critical temperature and also shares some of the features with the human brain at the resting state

The Physics Informed Neural Networks framework is applied to the understanding of the dynamics of Coronavirus of 2019. To provide the governing system of equations used by the framework, the Susceptible-Infected-Recovered-Death mathematical model is used. The study focused on finding the patterns of the dynamics of the disease which involves predicting the infection rate, recovery rate and death rate; thus predicting the active infections, total recovered, susceptible and deceased at any required time. The study used data that was collected on the dynamics of COVID-19 from the Kingdom of Eswatini between March 2020 and September 2021. The obtained results showed less errors thus making highly accurate predictions.

Water plays a crucial role in maintaining plant functionality and drives many ecophysiological processes. The distribution of water resources is in a continuous change due to global warming affecting the productivity of ecosystems around the globe, but there is a lack of non-destructive methods capable of continuous monitoring of plant and leaf water content that would help us in understanding the consequences of the redistribution of water. We studied the utilization of novel small hyperspectral sensors in the 1350-2450 nm spectral range in non-destructive estimation of leaf water content in laboratory and field conditions. We found that the sensors captured up to 96% of the variation in equivalent water thickness (EWT, g/m²) and up to 90% of the variation in relative water content (RWC). These laboratory findings were supported by field measurements, where repeated leaf spectra measurements were in good agreement (R²=0.79) with a time-lagged change of tree xylem diameter. Further tests were done with an indoor plant (Dracaena marginate Lem.) by continuously measuring leaf spectra while drought conditions developed, which revealed detailed diurnal dynamics of leaf water content. We conclude that close-range hyperspectral spectroscopy can provide a novel tool for continuous measurement of leaf water content at the single leaf level and help us to better understand plant responses to varying environmental conditions.

We examine the nonequilibrium production of topological defects -- braids -- in semiflexible filament bundles under cycles of compression and tension. During these cycles, the period of compression facilitates the thermally activated pair production of braid/anti-braid pairs, which then may separate when the bundle is under tension. As result, appropriately tuned alternating periods of compression and extension should lead to the proliferation of braid defects in a bundle so that linear density of these pairs far exceeds that expected in thermal equilibrium. Secondly, we examine the slow extension of braided bundles under tension, showing that their end-to-end length creeps nonmonotonically under a fixed force due to braid deformation and the motion of the braid pair along the bundle. We conclude with a few speculations regarding experiments on semiflexible filament bundles and their networks.

In this article we have presented a new perception of herd immunity threshold (HIT) which considers that only a “band of population” are susceptible to any pathogenic infection. This is termed as the “effective herd immunity threshold” (EHIT) and the progression of the disease (caused by this pathogenic infection) is mainly determined by this EHIT value. We have argued here that this EHIT value (considering the immunity band picture in the population) will be substantially lower than the estimated canonical HIT values obtained from various existing models. We propose that the actual prediction of the disease progression should now be calculated using the EHIT values.

Trachsummaroma is an eye infectious disease caused by Chlamydia Trachomatis bacterium, which may lead to irreversible blindness. The disease is spread directly or indirectly by contacting a contaminated material. It can also be transmitted through the disease vector known as “Musca sorbens” or “Bazaar fly”. To curtail the spread of the disease in a population, a meaningful information on the spread and possible control of the disease is required. Mathematical modeling provides efficient tools that can be used to understand and analyze the dynamics of the disease and its control. Several compartmental epidemic models have been proposed in the literature to study the dynamics of trachoma; including SI, SIR and SEIR. However, majority of the existing trachoma models consider only person to person transmission. Thus, the information provided by such models is insufficient since they did not capture the disease vector transmission. The current study proposed a novel SEIR-SEI model that consider both person-person and vector transmission dynamics. The threshold quantity, basic reproduction number R0 is obtained using the next generation matrix, and it was proved that the disease-free equilibrium is asymptotically stable when R0 < 1, and the endemic equilibrium is globally asymptotically stable when R0 > 1. Some simulation results with the aid of mesh plots for the reproductive number as a function of two different biological parameters were obtained. Furthermore, a comprehensive sensitivity analysis is conducted to identify the influence of the individual parameters on the R0. Numerical results show that the vector contact rate has the highest sensitivity with respect to R0, and the value of R0 increases with increase in, hence, the disease can be controlled by decreasing the vector contact rate. Similarly, improving the rate of environmental hygiene and facial cleanliness will decrease the size of R0 and result in the declination of the disease transmission. Moreover, a detailed parameter estimation of the model parameters and model fitting was presented with the use of field data cases from Northern Nigeria using least-square fitting method. The study provides alternative tools that can be used for planning trachoma control program to achieve global eradication of trachoma as a public heath challenge as targeted by WHO in 2030.

Our earlier work has tentatively shown that the hierarchy of fermion masses and mixing angles follows from the universal behavior of nonlinear dynamics. In this brief sequel we survey a similar scenario in which the Cabibbo angle arises from the nonlinear dynamics of charged-current interactions.

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

Micro-plasma is generated in ultra-high-pure hydrogen gas filled inside a cell at a pressure of (1.08 ± 0.033) × 10⁵ Pa (810 ± 25 Torr) by using a Q-switched Nd:YAG laser device operated at 1064 nm wavelength and 14 ns pulse duration. Micro-plasma emission spectra of the hydrogen Balmer alpha line, H_α, are recorded with a Czerny-Turner type spectrometer and an intensified charge-coupled device. The spectra are calibrated for wavelength and corrected for detector sensitivity. During the first few tens of nanoseconds after initiating optical breakdown, significantly Stark-broadened and Stark-shifted H_α lines mark the well-above hypersonic outward expansion. The vertical diameters of the spectrally resolved plasma images are measured for time delays of 10 ns to 35 ns to determine expansion speeds of the order of 100 km/s to 10 km/s. For time delays of the order of 0.5 µs to 1 µs, the expansion decreases to the speed of sound of 1.3 km/s in the near ambient temperature and pressure hydrogen gas.

Star block-copolymers (SBCs) are macromolecules formed by a number of diblock copolymers anchored to a common central core, being the internal monomers solvophilic and the end monomers solvophobic. Recent studies have demonstrated that SBCs constitute a self-assembling building blocks with specific softness, functionalization, shape, and flexibility. Depending on different physical and chemical parameters the SBCs can behave as flexible patchy particles. In this paper, we study the rotational dynamics of isolated SBCs using a hybrid mesoscale simulation technique. We compare three different approaches to analyse the dynamics: the laboratory frame, the non-inertial Eckart's frame, and a geometrical approximation relating the conformation of the SBC to the velocity profile of the solvent. We find that the geometrical approach is adequate when dealing with very soft systems while in the opposite extreme, the dynamics is best explained using the laboratory frame. On the other hand, the Eckart frame is found to be very general and to reproduced well both extreme cases. We also compare the rotational frequency and the kinetic energy with the definitions of the angular momentum and inertia tensor different from recent publications.

Nanoparticles -- regularly patterned or randomly dispersed -- are a key ingredient for emerging technologies in photonics. Of particular interest are scattering and field enhancement effects of metal nanoparticles for energy harvesting and converting systems. An often neglected aspect in the modeling of nanoparticles are light interaction effects beyond classical electrodynamics stemming from electron dynamics in confined and accelerated systems. We give a detailed account on free electron phenomena in metal nanoparticles and discuss analytic expressions, stemming from microscopic and semi-classical theories. These can improve standard computational schemes to produce more reliable results on the optical properties of metal nanoparticles. We combine these solutions into a single framework and study their joint impact on isolated Au, Ag, and Al nanoparticles as well as dimer structures.

Studies performed at single-cell resolution have demonstrated the physiological significance of cell-to-cell variability. Various types of mathematical models and systems analyses of biological networks have further been used to gain a better understanding of the sources and regulatory mechanisms of such variability. In this work, we present a novel sensitivity analysis method, called molecular density function perturbation (MDFP), for the dynamical analysis of cellular heterogeneity. The proposed analysis is based on introducing perturbations to the density or distribution function of the cellular state variables at specific time points, and quantifying how such perturbations affect the state distribution at later time points. We applied the MDFP analysis to a model of signal transduction pathway involved in TRAIL (tumor necrosis factor-related apoptosis-inducing ligand)-induced apoptosis in HeLa cells. The MDFP analysis showed that caspase-8 activation regulates the timing of the switch-like increase of cPARP (cleaved poly(ADP-ribose) polymerase), an indicator of apoptosis. Meanwhile, the cell-to-cell variability in the commitment to apoptosis depended on mitochondrial outer membrane permeabilization (MOMP) and events following MOMP, including the release of Smac (second mitochondria-derived activator of caspases) and cytochrome-C from mitochondria, the inhibition of XIAP (X-linked inhibitor of apoptosis) by Smac and the formation of apoptosome.

The open burning of sugarcane residue is commonly used as a low-cost and fast method during pre-harvest and post-harvest periods. However, this practice releases various pollutants, including dioxins. This study aims to predict polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs, or dioxins) emissions using the Grey Model (GM (1,1)) and to map the annual flux spatial distribution at the provincial level from 2023 to 2028. Using the activity rate of dry crop residue from national agencies and literature, and following the guidelines set by the United Nations Environment Programme (UNEP), an annual emission inventory was developed at the provincial level. The distribution of emissions from 2016 to 2022 was then mapped. The average PCDD/Fs emission values exhibit significant variation among the provinces, averaging 309 pg TEQ/year. Spatially, in line sugarcane production, South Sumatra and East Jawa consistently show high emissions, often exceeding 400 pg/m². Emissions based on the UNEP emission factor tend to be higher compared to other factors, due to its generic nature and lack of regional specificity. The emission predictions using the Grey Model GM (1,1) indicate that North Sumatra is expected to experience a steady increase in PCDD/Fs emissions, whereas South Sumatra and Lampung are projected to see a slight decline. This forecast assumes there will be any changes in regional intervention strategies. Most regions in Jawa Island show a gradual increase in emissions, except for East Jawa, which is predicted to have a slight decline from 416 pg/year in 2023 to 397 pg/year in 2028. Additionally, regions like Gorontalo and parts of East Jawa are projected to remain "hotspots" with consistently high emissions, suggesting the need for targeted interventions. Future studies should consider developing monthly emissions profiles to account for local agricultural practices and seasonal conditions. The emission data generated in this study, which includes both spatial and temporal distributions, is valuable for air quality modeling studies. Utilizing this data can help assess the impact of current and future emissions on ambient air quality.

This paper focuses on quantifying the economic and financial viability of NB-IoT and LoRaWAN technologies, two low-power wide-area network (LPWAN) technologies with unique characteristics that make them suitable for IoT applications. The purpose of the study is to propose an artefact for performing life cycle cost analysis and demonstrate its application to these technologies. The methodology uses pragmatic computational tools to facilitate the analysis and considers all relevant economic and financial factors, such as operating costs, equipment costs, and revenue potential. The main finding of the study is that NB-IoT and LoRaWAN technologies have different cost structures and revenue potentials, which may affect their economic and financial viability for different IoT applications. Ultimately, the study concludes that a comprehensive life cycle cost analysis is critical to making informed decisions about technology adoption, and that the proposed methodology can be applied to other IoT technologies to gain insight into their economic and financial viability.

Persistent land subsidence or uplift can cause serious latent hazards to urban infrastructure. To thoroughly investigate the causes and impacts of land surface deformation, this study examines the case of Wuxi City, focusing on the land fluctuation patterns in the region following the enforcement of the groundwater abstraction prohibition policy in 2005. This research utilizes the PS-InSAR technique to quantify land surface deformations in the Wuxi region from November 2015 to June 2023 and analyzes 100 SAR images to obtain comprehensive spatiotemporal evolution data of the land surface. Furthermore, this study conducts an in-depth analysis of the effects of various factors, including groundwater, precipitation, and soil geology, on the characteristics of land surface deformation. It pioneers the application of the GARCH (Generalized Autoregressive Conditional Heteroskedasticity) model to analyze the time-series displacement in the study area and innovatively introduces the "amplitude factor" index to assess land surface fluctuations. This study investigates the recent land surface deformation patterns and mechanisms in Wuxi City. By integrating the "amplitude factor", it provides a scientific foundation for future urban development and disaster mitigation strategies in Wuxi City, offering valuable insights for related research.

High-resolution forecasting of vegetation type shifts may prove essential for anticipating and mitigating the impacts of future climate change on bird populations. Here, we used the US Forest Service Ecological Response Unit (ERU) classification to develop and assess vegetation-based breeding habitat profiles for eight owl species occurring in foothills and mountains of the southwestern US. Shifts in mapped habitat were forecast using an ecosystem vulnerability model based on the pre-1990 climate envelopes of ERUs and the A1B moderate IPCC emission scenario of future climate. For five of the eight owl species, regional breeding habitat extent was projected to decline by at least 60% by 2090. Three species, the boreal owl (Aegolius funereus; at the trailing edge of its distribution), flammulated owl (Psiloscops flammeolus), and northern pygmy-owl (Glaucidium gnoma) were projected to experience the steepest habitat-loss rates, or 85%, 85%, and 76%, respectively. Projected vegetation shifts overlaid with well-documented flammulated owl breeding populations showed complete or near complete loss of habitat by 2090 in areas of montane forest currently supporting dense aggregations of owl territories. Generalist or lower-elevation owl species were predicted to be less impacted, while for the whiskered screech-owl (Megascops trichopsis), the contraction of current habitat was nearly offset by a projected northward expansion. In general, the results of this study suggest high exposure to climate change impacts for upper-elevation forest owls of semi-arid southwestern North America. Long distance migration and low natal philopatry may prove important to some montane owl populations for adapting to regional loss of habitat.

Bacillus subtilis is a model organism used to study molecular processes in Gram-positive bacteria. Sigma factor B, which associates with RNA polymerase, is one of the transcriptional regulators involved in the cell’s response to environmental stress. Experiments have proven that the amounts of free σB (SigB) are controlled by a system of anti- (RsbW) and anti-anti-sigma (RsbV) factors expressed from the same operon as SigB. Moreover, the phosphorylation state of RsbV is controlled by phosphatases RsbP and RsbU, which directly dephosphorylates RsbV. A set of chemical equations describing the network controlling the levels of free SigB was converted to a set of differential equations quantifying the dynamics of the network. The solution of these equations allowed the simulation of the kinetic behavior of the network and its components under real conditions. In this study, the time series of protein expression measured by mass spectrometry were utilized to investigate the role of the phosphatases RsbU/RsbP in transmitting the environmental signal. Additionally, the influence of kinetic constants and the amounts of other network components on the functioning of the network was investigated. A comparison with the same simulation performed using transcriptomic dataset showed that while the time series between the proteomic and transcriptomic datasets) are not correlated, the results are the same. This indicates that when modeling is done within one dataset, it does not matter whether the data come from the mRNA or protein level. In summary, the computational results based on experimental data provide quantitative insight into the functioning of the SigB-dependent circuit and offer a template for the quantitative study of similar systems.

In order to examine the impact of geometric configuration of the human vocal tract on the redistribution of acoustic energy in the frequency spectrum, it is necessary to assemble computation models, which facilitate simple modification of the model’s geometric characteristics. This article describes how the human vocal tract model was constructed using so-called super-elements using the improved reduced system method. The mentioned procedure allows using such a model for demanding optimization calculations, for which the model is modified on the super-element level. Furthermore, the article presents an alternative approach, in which an isoparametric element of a higher degree polynomial was derived. Both approaches were compared and used to find the geometric configuration of the human vocal tract amplifying acoustic energy values on the frequency spectrum to around 3kHz.

This study presents the numerical investigation of bioconvective nanofluid (NF) flow compris-ing gyrotactic microorganisms through convective boundary conditions (CBC) enclosing heat and mass transmission analysis above an inclined extending cylinder. Via appropriate transfor-mation, the set of Partial Differential Equations is transformed into a scheme of nonlinear ODEs. A new set of variables are presented in the directive to get the first-order convectional equations and, then solved numerically by using bvp4c. The influence of several factors on velocity, ener-gy, concentration, and the density of motile microorganisms (DMM) is investigated and exam-ined. The analysis describes and addresses all physical measures of concentration such as Skin Friction (SF), Sherwood number (SN), DMM, and Nusselt number (NN). The present conse-quences display a validation with published. For confirmation of bvp4c, the ND-solve approach is also applied. Error analysis is also examined for the confirmation of the mathematical model.

Today, air quality is one of the global concerns that governments are facing. One of the main air pollutants is the particulate matter (PM) that affects human health. This article presents the modeling of a purification system by means of negative air ions (NAIs) for air pollutant removal, using computational intelligence methods. The system uses a high voltage booster output to ionize air molecules from stainless steel electrodes; its particle-capturing efficiency reaches up to 97%. With two devices (5 x 2 x 2.5 cm), 2 trillion negative ions are produced per second, and the particulate matter (PM 2.5) can be reduced from 999 to 0 mg / m3 in a period of approximately 5 to 7 minutes (in a 40 x 40 x 40 cm acrylic chamber). This negative ion generator is a viable and sustainable alternative to reduce polluting emissions, with beneficial effects on human health.

This paper presents a numerical two-scale framework for the simulation of fiber reinforced concrete under impact loading. The numerical homogenization framework considers the full balance of linear momentum at the microscale. This allows for the study of microscopic inertia effects affecting the macroscale. After describing the ideas of the dynamic framework and the material models applied at the microscale, the experimental behavior of the fiber and the fiber-matrix bond under varying loading rates are discussed. To capture the most important features, a simplified matrix cracking and a strain rate sensitive fiber pullout model are utilized at the microscale. A split Hopkinson bar tension test is used as an example to present the capabilities of the framework to analyze different sources of dynamic behavior measured at the macroscale. The induced loading wave is studied and the influence of structural inertia on the measured signals within the simulation are verified. Further parameter studies allow the analysis of the macroscopic response resulting from the rate dependent fiber pullout as well as the direct study of the microscale inertia. Even though the material models and the microscale discretization used within this study are still simplified, the value of the numerical two-scale framework to study material behavior under impact loading is shown.

The growth of solid particles during liquid phase sintering was modeled by the Cellular Automata method. The binary phase diagram and Fickian approach for the diffusion process were applied to simulate the chemical composition variation in liquid and solid phases during sintering. The Oswald-Ripening effect was considered during the dissolution of the solid phase in the liquid phase. It is used to define the probability of solid-phase dissolution by the liquid phase and develop the model to simulate the alloy with solid solubility. So, the microstructure could be modeled in the liquid phase sintering process.

Chemical versatility of organic semiconductors provides nearly unlimited opportunities for tuning their electronic properties. However, despite decades of research, relationship between molecular structure, molecular packing and charge mobility in these materials remains poorly understood. This reduces the search for high-mobility organic semiconductors to the inefficient trial-and-error approach. For clarifying the abovementioned relationship, investigations of the effect of small changes in the chemical structure on OSs properties are particularly important. In this study, we address computationally the impact of substitution of C-H atom pairs by nitrogen atoms (N-substitution) on molecular properties, molecular packing and charge mobility of crystalline oligoacenes. Besides of decreasing frontier molecular orbital levels, N-substitution dramatically alters molecular electrostatic potential yielding pronounced electron-rich and electron-deficient areas. These changes in the molecular electrostatic potential strengthen face-to-face and edge-to-edge interactions in the corresponding crystals and result in the crossover from the herringbone packing motif to π-stacking. When the electron-rich and electron-deficient areas are large, sharply defined and, probably, have certain symmetry, charge mobility increases up to 3-4 cm2V-1s-1. The results obtained highlight the potential of azaacenes for application in organic electronic devices and are expected to facilitate rational design of organic semiconductors for steady improvement of organic electronics.

Drug induced liver injury (DILI) remains one of the challenges in the safety profile of both authorized drugs and candidate drugs and predicting hepatotoxicity from the chemical structure of a substance remains a challenge worth pursuing, being also coherent with the current tendency for replacing non-clinical tests with in vitro or in silico alternatives. In 2016 a group of researchers from FDA published an improved annotated list of drugs with respect to their DILI risk, constituting “the largest reference drug list ranked by the risk for developing drug-induced liver injury in humans”, DILIrank. This paper is one of the few attempting to predict liver toxicity using the DILIrank dataset. Molecular descriptors were computed with the Dragon 7.0 software, and a variety of feature selection and machine learning algorithms were implemented in the R computing environment. Nested (double) cross-validation was used to externally validate the models selected. A number of 78 models with reasonable performance have been selected and stacked through several approaches, including the building of multiple meta-models. The performance of the stacked models was slightly superior to other models published. The models were applied in a virtual screening exercise on over 100,000 compounds from the ZINC database and about 20% of them were predicted to be non-hepatotoxic.

Pneumatic nebulizers (as variations based on the Collison nebulizer) have been widely used for producing fine aerosol droplets from a liquid material. The basic working principle of those nebulizers has been qualitatively described as utilization of the negative pressure associated with an expanding gas jet to syphon liquid into the jet stream, then to blow and shear into liquid sheets, filaments, and eventually droplets. Detailed quantitative analysis based on fluid mechanics theory is desirable, to gain in-depth understanding of the liquid aspiration mechanism among other aspects of the Collison nebulizer behaviour. The purpose of present work is to investigate the nature of negative pressure distribution associated with compressible gas jet flow in the Collison nebulizer by a computational fluid dynamics (CFD) analysis, using an OpenFOAM® compressible flow solver. The value of the negative pressure associated with a gas jet flow is examined by varying geometric parameters of the jet expansion channel adjacent to the outlet of jet orifice. Such an analysis can provide valuable insights into fundamental mechanisms for liquid aspiration, helpful for designing improved pneumatic atomizer in the Aerosol Jet® direct-write system for micro-feature, high-aspect-ratio material deposition

Orthogonal Frequency Division Multiplexing (OFDM) while being an efficient scheme for high data rate wireless communications has drawbacks such as higher Peak-to-Average Power Ratio (PAPR). To reduce PAPR, use of multiple signal representation technique such as Partial Transmit Sequence (PTS) is one of the favored techniques. However, the use of conventional PTS technique need excessive number of complex calculations in order to search for all permissible combinations of phase sequences causing steep increase in complexity in terms of complex computations. Paper aims to reduce the cumbersome process of phase selection by making use of the similarity of the phase vectors. The phase vectors are obtained sequentially and thus minimize the number of changes from one phase vector to another. Theoretical analysis shows that computational complexity is significantly reduced with the help of this proposed novel technique. We have also demonstrated that PAPR values are similar i.e. PAPR reduction capability remains similar but at reduced complexity.

Soil water balance (SWB) in woody crops is sometimes difficult to estimate with one-dimensional models because these crops do not completely cover the soil and usually have a deep root system, particularly when cropped under rainfed conditions in a Mediterranean climate. In this study, the actual crop evapotranspiration (ETc act) is estimated with the soil water balance model SIMDualKc which uses the dual-Kc approach (relating the fraction of soil cover with the crop coefficients) to improve the estimation of the water requirements of a rainfed vineyard, using data from a deep soil profile. The actual basal crop coefficient (Kcb act) obtained using the SIMDualKc model was compared with the Kcb act estimated using the A&amp;P approach, which is a simplified approach based on measurements of the fraction of ground cover and crop height. Spectral vegetation indices derived from Landsat-5 satellite data were used to determine the fraction of ground cover (fc VI) and thus, the density coefficient (Kd). The SIMDualKc model was calibrated using soil water content (SWC) measurements down to a depth of 1.85 meters, which significantly improved the conditions for using a SWB estimation model. The test of the model was performed using a different SWC dataset. A good agreement between simulated and field measured SWC was observed for both data sets along the crop season, with RMSE&lt;12.0 mm, NRMSE &lt;13%. The calibrated Kcb values were 0.15, 0.60 and 0.52 for the initial, mid-season, and end season, respectively. The ratio between actual (ETc act) and crop evapotranspiration (ETc) was quite low between veraison and maturity (mid-season), corresponding to 36%, indicating that the rainfall was not sufficient to satisfy the vineyards water requirements. Spectral vegetation indices used to compute fc VI were unable to fully track the plants’ conditions when water stress. However, ingestion of data from remote sensing showed promising results that could be used to support decisions making in irrigation scheduling. Further studies on the use of the A&amp;P approach using remote sensing data are required.

An intricate relationship between impaired immune functions and the age-related accumulation of tissue senescent cells (SC) is rapidly emerging. The immune system is unique as it undergoes mutually inclusive and deleterious processes of immunosenescence and cellular senescence with advancing age. While factors inducing immunosenescence and cellular senescence may be shared, however, both these processes are fundamentally different which holistically influence the aging immune system. Immunosenescence is a well-characterized phenomenon, but our understanding and biological impact of cellular senescence in immune cells, especially in the innate immune cells such as macrophages, is only beginning to be understood. Tissue-resident macrophages are long-lived, and while functioning in tissue-specific and niche-specific microenvironments, senescence in macrophages can be directly influenced by senescent host cells which may impact organismal aging. In addition, evidence of age-associated immunometabolic changes as drivers of altered macrophage phenotype and functions such as inflamm-aging is also emerging. The present review describes the emerging impact of cellular senescence vis-à-vis immunosenescence in aging macrophages, its biological relevance with other senescent non-immune cells, and known immunometabolic regulators. Gaps in our present knowledge, as well as strategies aimed at understanding cellular senescence and its therapeutics in the context of macrophages, have been reviewed.

Protein dynamics play a crucial role in biological function, encompassing motions ranging from atomic vibrations to large-scale conformational changes. Recent advancements in experimental techniques, computational methods, and artificial intelligence have revolutionized our understanding of protein dynamics. Nuclear magnetic resonance spectroscopy provides atomic-resolution insights, while molecular dynamics simulations offer detailed trajectories of protein motions. The integration of machine learning, exemplified by AlphaFold2, has accelerated structure prediction and dynamics analysis. These approaches have revealed the importance of protein dynamics in allosteric regulation, enzyme catalysis, and intrinsically disordered proteins. The shift towards ensemble representations of protein structures and the application of single-molecule techniques have further enhanced our ability to capture the dynamic nature of proteins. Understanding protein dynamics is essential for elucidating biological mechanisms, designing drugs, and developing novel biocatalysts, marking a significant paradigm shift in structural biology and drug discovery.

This study presents a novel approach to understanding evolutionary dynamics through topological analysis of genotypic structures. We model the genome of a simple organism as a topological torus undergoing mutations at a constant rate of 1% per generation. Employing persistent homology and other topological data analysis techniques, we investigate how these mutations influence the overall topology of the genomic structure over time. Our simulations reveal that specific critical mutations lead to significant changes in the homotopic and homologic properties of the torus. We interpret these topological shifts as potential markers for the formation of new subspecies. By identifying the precise points of topological "breaks" within the toroidal genomic representation, our model provides a quantitative framework for observing the incremental transformations that underpin major evolutionary developments. The results offer new insights into the thresholds of speciation and adaptation, demonstrating how gradual genetic changes can accumulate to produce qualitative shifts in organismal traits. This approach bridges the gap between microscopic genetic mutations and macroscopic evolutionary outcomes, potentially revolutionizing our understanding of evolutionary processes. Our findings have implications for various fields, including theoretical biology, genetic engineering, and conservation biology. The model provides a novel perspective on genetic resilience and adaptability, offering a foundation for future research on the relationship between genomic topology and evolutionary trajectories. It also emphasizes the innovative nature of the research and its potential impact on multiple fields of study.

Ab initio density functional theory molecular dynamics extensive calculations were used for the first time to evaluate stability conditions for relevant phases of InN. In particular, thermal decomposition of InN with formation of N2 molecules and pressure induced wurtzite – rocksalt solid-solid phase transition were established. The results consistent with available experimental data allowed a critical evaluation of potential and limitations of the proposed simulation method. The ab initio molecular dynamics as an efficient tool for simulations of phase transformations of InN including solid-solid structural transition and thermal decomposition with formation of N2 molecules has been demonstrated. It is of high interest because InN being important component of epitaxial quantum structures has still not been obtained as a bulk single crystal making difficult a determination of its basic physical properties and designing new applications.

This study comprehensively investigates Al2O3's mechanical properties, focusing on fracture toughness, surface energy, Young's modulus, and crack propagation. The density functional theory (DFT) is employed to model the vacancies in Al2O3, providing essential insights into this material’s structural stability and defect formation. The DFT simulations reveal a deep understanding of vacancy-related properties and their impact on mechanical behavior. In conjunction with molecular dynamics (MD) simulations, the fracture toughness and crack propagation in Al2O3 are explored, offering valuable information on material strength and durability. The surface energy of Al2O3 is also assessed using DFT, shedding light on its interactions with the surrounding environment. The combination of DFT and MD simulations provides a robust framework for a comprehensive understanding of Al2O3's mechanical properties, with implications for material science and engineering applications.

A large number of microplastics (MPs) have been found in various stages of wastewater treatment plants, which may affect the functional microbial activity in activated sludge and lead to unstable pollutant removal performance. In this study, the effects of different concentrations of polylactic acid microplastics (PLA MPs) on system performance, nitrification and phosphorus (P) removal activities, and extracellular polymeric substances (EPS) were evaluated. The results showed that under the same influent conditions, low concentrations (50 particles/(g TS)) of PLA MPs had no significant effect on effluent quality. The average removal efficiencies of chemical oxygen demand, phosphate and ammonia were all above 80%, and the average removal efficiencies of total nitrogen remained above 70%. High concentrations (200 particles/(g TS)) of PLA MPs inhibited the activities of polyphosphate accumulating organisms (PAOs) and nitrifying bacteria. The specific anaerobic P release rate decreased from 37.7 to 23.1 mg P/(g VSS·h), and the specific aerobic P uptake rate also decreased significantly. The specific ammonia oxidation rate decreased from 0.67 to 0.34 mg N/(g VSS·h), while the change in specific nitrite oxidation rate was not significant. The dosing of PLA MPs decreased the total EPS and humic acid content. As the concentration of PLA MPs increased, microbial community diversity increased. The relative abundance of potential PAOs (i.e., Acinetobacter) increased from 0.08% to 12.57%, while the relative abundance of glycogen accumulating organisms (i.e., Competibacter and Defluviicoccus) showed no significant changes, which would lead to improved P removal performance. The relative abundance of denitrifying bacteria (i.e., Pseudomonas) decreased from 95.43% to 58.98%, potentially contributing to the decline in denitrification performance.

This book review addresses the contribution of Tim Marshall’s “The Power of Geography”. The purpose of this essay is to highlight the significant role of geography in shaping political landscapes, alliances, and global affairs through the book review. What is new about this essay is its accessible presentation of complex geopolitical concepts, making it a valuable resource for students of geography and readers interested in global politics. Through the analysis of case studies and historical background, the book illuminates the interplay between physical landscapes, territoriality, and power dynamics. The findings highlight the continuing influence of geography on nations, regional identities, and the evolving global order.

Our aim is to provide an insight of the procedures and the dynamics that lead the spread of contagious diseases through populations. Our simulation tool can increase our understanding on the spatial parameters which affect the diffusion of a virus. SIR models are based on the hypothesis that populations are “well mixed”. Our model constitutes an attempt to focus on the effects of the specific distribution of the initially infected individuals through the population and provide insights, considering the stochasticity of the transmission process. For this purpose, we represent the population using a square lattice of nodes. Each node represents an individual that may or may not carry the virus. Nodes that carry the virus can only transfer it to susceptible neighboring nodes. This important revision of the common SIR model provides a very realistic property: the same number of initially infected individuals can lead to multiple paths, depending on their initial distribution in the lattice. This property creates better predictions and probable scenarios to construct a probability function and appropriate confidence intervals. Finally, this structure permits realistic visualizations of the results to understand the procedure of contagion and spread of a disease and the effects of any measures applied.

Broadband reverse saturable absorption is systematically investigated via Z-scan, transient absorption spectrum (TAS). The excited state absorption and negative refraction of Orange IV are observed in the Z-scan experiment at 532 nm. Meanwhile, two-photon induced excited-state absorption and pure two-photon absorption are observed at 600 nm and 700 nm with the pulse width of 190 fs, respectively. An ultrafast broadband absorption in visible wavelength region is observed via TAS. The different nonlinear absorption mechanism at multiple wavelengths is discussed and interpreted from the results of TAS. In addition, the ultrafast dynamics of negative refraction in the excited state of Orange IV is investigated via degenerate phase object pump probe, from which the weak long-lived excited state is extracted. All studies indicate that Orange IV has the potential to be further optimized into a superior broadband reverse saturable absorption material and also has certain reference significance for the study of optical nonlinearity in organic molecules containing azobenzene groups.

The current epoch, known as the Anthropocene, is characterized by significant human impact on the global ecological system, including altered species survival and distribution patterns due to global warming resulting from industrialization. Accurately quantifying and assessing the extent of human impact on the environment is of utmost importance. To this end, four primary methods have been developed to measure human impact: (1) ecological footprint, (2) Human appropriation of net primary production (HANPP), (3) Planetary boundary, and (4) Living Planet Index. In this paper, we aim to provide a comprehensive understanding of these methods, including their strengths and weaknesses, to evaluate their efficacy in accurately assessing the impact of human activities on the global ecosystem. Furthermore, we explore the potential of utilizing novel machine learning modelling for future predictions in this area. By analyzing and comparing these methods, we can gain insight into the ways in which human activities impact the environment and use this knowledge to inform future policies and practices to mitigate negative effects.

Measles is a highly contagious airborne disease that is endemic in many developing countries with low levels of vaccination coverage. In this paper, we propose a deterministic compartmental mathematical model for measles disease dynamics. We establish the global stability conditions for the disease-free and endemic equilibria using the Lyapunov function stability method. \textcolor{red}{Using arbitrary parameters it is obtained that the proposed model exhibits forward bifurcation}. Numerical integration using MATLAB software was used to simulate the model solution of the forward problem. We calibrate the proposed model to estimate the parameters with a 95\% confidence interval (CI) using real data from Ethiopia by formulating an inverse problem. We notice that the model fits well with the real data of Ethiopia. The estimated basic reproduction number ($R_0$) is found to be $R_0=1.3973$ which proves that the disease is endemic. It is also obtained from the local sensitivity analysis that reducing the transmission rate and increasing the vaccination rate could effectively minimize the $R_0$.

E-petitioning is a useful object of study for observing the potential emergence of a new relationship to politics and new forms of political participation. Access to a dataset of hundreds of thousands of users of an electronic petitioning platform, provides the opportunity to overcome a certain number of limitations that are associated with traditional methods of studying political participation, since it allows us to focus on the reality of the signatories’ behaviour rather than on their declarations. We follow the traces left by the petitioners on this site to better understand the process of dissemination of an online petition, and its linked with offline activities. Our examination of the three most signed petitions in the ‘environment’ category, combining an analysis of their petitioning dynamics and an analysis of the comments attached to them, allows us to show: firstly, that there is an interwoven relationship between the local anchoring of the mobilisation and the processes of dissemination by which petitions extend from local signatories to signatories who are geographically more distant; and secondly, that it is not accurate to imagine that just anyone can sign any petition, since petitioning dynamics proceed from one person to the next, whether these dynamics start from a pre-existing local anchorage on the ground, or act through a platform effect which is dependent on the attractiveness of the petition in question.

Nuclear magnetic resonance (NMR) techniques are widely used to identify pure substances and probe protein dynamics. Edible oil is a complex mixture composed of hydrocarbons, which have a wide range of molecular size distribution. In this research, low field NMR (LF-NMR) relaxation characteristic data of various sample oils were analyzed. We also suggest a new method for prediction size of edible oil molecules using LF-NMR relaxation time distributions. According to the relative molecular mass, carbon chain length, transverse relaxation time of different sample oils, combined with oil viscosity and other factors, the relationship between carbon chain length and transverse relaxation time rate was analyzed. Various oils and fats in the mixed fluid are displayed, reflecting the composition information of different oils. To study the correlation between the rotation correlation time and molecular information of oil molecules. The molecular composition of the resulting fluid determines its properties, such as viscosity and phase behavior. The results show that low-field NMR can obtain information on the composition, macromolecular aggregation, and molecular dynamics of complex fluids. Measurements of grease in the free fluid state show that the relaxation time can reflect the intrinsic properties of the fluid. It is shown that the composition characteristics and states of complex fluids can be measured by low-field nuclear magnetic resonance.

The ongoing exponential growth of human population poses a risk to sustainable development goals (SDGs). Unless we understand the drivers of this growth and inform policy development accordingly, SDGs would remain a dream. One of the old theories of population growth known as the Malthusian theory predicts that resource availability drives population growth to a certain time when population growth outrun resource availability, leading to all sort of crises known as Malthusian crisis. Although the link between economic growth and population has been widely investigated while testing the theory, little is known about environmental and social factors po-tentially driving population growth. Here, because of various crises of our time recalling the Malthusian crisis, we revisited the theory by fitting structural equation models to environmental, social and economic data collected over 30-year period in South Africa. None of the social varia-bles tested predicts population growth. Instead, we found that biodiversity (species protection index) correlates positively with population growth. Biodiversity provides various resources through ecosystem goods and services to human, thus supporting population growth as pre-dicted in the Malthusian theory. However, we also found that this population growth may lead to conservation conflict as we found that biodiversity habitat (wetland area) correlates negatively with population growth, thus raising the compromising effect of population growth on life on earth. What’s more, we found a significant link between economic growth measured as GDP and population growth, further supporting the Malthusian prediction. Overall, our study re-affirms the value of biodiversity to human and suggests that the Malthusian theory should continuously be tested with predictors other than economic.

Social networks have become the scenario with the greatest potential for the circulation of disinformation, hence there is a growing interest in understanding how this type of information is spread, especially in relation to the mechanisms used by disinformation agents such as bots, trolls, among others. In this scenario, the potential of bots to facilitate the spread of disinformation is recognised, however, the analysis of how they do this is still in its initial stages. Taking into consideration what was previously stated, this paper aimed to model and simulate scenarios of disinformation propagation in social networks caused by bots based on the dynamics of this mechanism documented in the literature. For achieving the purpose, System dynamics was used as the main modelling technique. The results present a mathematical model, as far as disinformation by this mechanism is concerned, and the simulations carried out against the increase in the rate of activation and deactivation of bots. Thus, the preponderant role of social networks in controlling disinformation through this mechanism, and the potential of bots to affect citizens, is recognised.

Our work uses Iterative Boltzmann Inversion (IBI) to study the coarse-grained interaction between 20 amino acids and the representative carbon nanotube CNT55L3. IBI is a multi-scale simulation method that has attracted the attention of many researchers in recent years. It can effectively modify the coarse-grained model derived from the Potential of Mean Force (PMF). IBI is based on the distribution result obtained by All-Atom molecular dynamics simulation, that is, the target distribution function, the PMF potential energy is extracted, and then the initial potential energy extracted by the PMF is used to perform simulation iterations using IBI. Our research results have gone through more than 100 iterations, and finally, the distribution obtained by coarse-grained molecular simulation (CGMD) can effectively overlap with the results of all-atom molecular dynamics simulation (AAMD). In addition, our work lays the foundation for the study of force fields for the simulation of the coarse-graining of super-large proteins and other important nanoparticles.

Using data from the China Family Panel Studies, this study examines the socioeconomic characteristics of Internet users, as well as the relationships between the dynamics of different forms of online activities and the subjective well-being of urbanites and rural migrants in urban China. The study finds that online behaviour may clearly reflect differences in individuals’ personal traits and socioeconomic positions. Patterns of the association between online activities and subjective well-being tend to differ among rural migrants and urbanites, especially in terms of depression. A difference-in-differences model is employed to estimate the impact of intensified engagement in online activities on depression and life satisfaction from 2010 to 2016. The results show that increased frequency of online entertainment exhibits a comparatively positive effect on depression and life satisfaction. Spending more time on online social networking has a similar impact on rural migrants, but not on urbanites. These findings suggest that the rapid development of urban China’s online community has important implications for residents’ subjective well-being.

Liver is structurally organized into zonation where LSECs endothelial cells play a crucial role during chronic liver injury and early stages of fibrosis. Fibrosis can be reversed if diagnosed early at molecular level in zonation before progressing to advanced stages like bridging fibrosis. This study identified zonation marker genes using scRNA-seq and spatial transcriptomics molecular profiling technologies in normal and diseased fibrotic human liver. DGE analysis is performed over LSECs and identified the top 20 expressed genes in periportal, perivenous, and intermediate acinar zones. Multi-omics and scRNA-seq analysis over Visium images and ECs liver cells figured out OIT3, DNASE1L3, CLEC4G, LYVE1, FCN2, CRHBP as commonly expressed mid-lobular zonation-specific genes. Also, this study detected STAB2, F8, AQP1, TEK, TIMP3, TIE1, CTSL genes as expressed in DILI and NASH ECs populations. The connection between LSECs marker genes in zone 2 and liver fibrosis holds significant promise for advancing our understanding in developing new therapeutic strategies for fibrosis reversal and designing computational molecular biomarkers in NASH and DILI fibrotic liver diseases.

Fibroblasts, the most abundant cells in the connective tissue, are key modulators of the extracellular matrix (ECM) composition. These spindle-shaped cells are capable of synthesizing various extracellular matrix proteins and collagen. They also provide the structural framework (stroma) for tissues and play a pivotal role in the wound healing process. While they are maintainers of the ECM turnover and regulate several physiological processes, they can also undergo transformations responding to certain stimuli and display aggressive phenotypes that contribute to disease pathophysiology. In this review, we focus on the metabolic pathways of glucose and highlight metabolic reprogramming as a critical event that contributes to the transition of fibroblasts from quiescent to activated and aggressive cells. We also cover the emerging evidence that allows us to draw parallels between fibroblasts in autoimmune disorders and more specifically in rheumatoid arthritis and cancer. We link the metabolic changes of fibroblasts to the toxic environment created by the disease condition and discuss how targeting of metabolic reprogramming could be employed in the treatment of such diseases. Lastly, we discuss Systems Biology approaches, and more specifically, computational modelling, as a means to elucidate pathogenetic mechanisms and accelerate the identification of novel therapeutic targets.

Tornadoes remain an active subject of observational and numerical research due to the damage and fatalities they cause worldwide as well as poor understanding of their behavior, such as what processes result in their genesis and what determines their longevity and morphology. A numerical model executed on a supercomputer run at high resolution can serve as a powerful tool for exploring the rapidly evolving tornado-scale features within a simulated storm, but saving large amounts data for meaningful analysis can result in unacceptably slow model performance, an unwieldy amount of saved data, and saved data spread across millions of files. In this paper, a system for efficiently saving and managing hundreds of terabytes of compressed model output is described in order to support a supercomputer simulation of a tornadic supercell thunderstorm. The challenges of managing a simulation spanning over a quarter trillion grid volumes across the Blue Waters supercomputer are also described. The simulated supercell produces a long-track EF5 tornado, and the near-tornado environment is described during tornadogenesis, where single upward-growing vortex undergoes several vortex mergers before transitioning into a multiple vortex tornado.

Plant leaf diseases can affect the plants’ leaves to an extent that the plants can collapse and die completely. These diseases may drastically drop the supply of vegetables and fruits to the market, and result in a low agricultural economy. In the literature, different laboratory methods of plant leaf disease detection have been used. These methods were time consuming and could not cover large areas for the detection of leaf diseases. This study infiltrates through the facilitated principles of the Convolutional Neural Networks (CNN) in order to model a network for image recognition and classification of these diseases. Neuroph was used to perform the training of a CNN network that recognized and classified images of the maize leaf diseases that were collected by use of a smart phone camera. A novel way of training and the methodology used, expedite a quick and easy implementation of the system in practice. The developed model was able to recognize 3 different types of maize leaf diseases out of healthy leaves. The Northern Corn Leaf Blight (Exserohilum), Common Rust (Puccinia sorghi) and Gray Leaf Spot (Cerospora) diseases were chosen for this study as they affect most parts of Southern Africa’s maize fields.

Novel collector lead(II)-benzohydroxamic acid (Pb(II)-BHA) complexes in aqueous solution were characterized by using experimental approaches, including Ultraviolet-visible (UV-Vis) spectroscopy and electrospray ionization–mass spectrometry (ESI-MS), as well as first-principle density functional theory (DFT) calculations with consideration for solvation effects. The Job plot delineated that a single coordinated Pb(BHA)⁺ should be formed first, and the higher coordination number complexes can be formed subsequently. Moreover, the Pb(II)-BHA species can aggregate with each other to form complicated structures, such as Pb(BHA)₂ or highly complicated complexes. ESI-MS results validated the existence of Pb-(BHA)_n=1,2 under different solution pH values. Further, the first-principles calculations suggested that Pb(BHA)⁺ should be the most stable structure, and the Pb atom in Pb(BHA)⁺ will act as an active site to attack nucleophiles. These findings are meaningful to further illustrate the adsorption mechanism of Pb(II)-BHA complexes in mineral processing.

We studied the dynamics of stable carbon (δ13C) and nitrogen (δ15N) isotopes in litters from Norway spruce (NSL) (Picea abies) and Scots pine (SPL) (Pinus silvestris) during in situ decomposition over a period of more than 4 years. Relative to initial values, δ13CNSL showed a weak enrichment (0.33‰), whereas δ13CSPL resulted in depletion (-0.74‰) at the end of decomposition. Both litter types experienced a depletion in δ15N during decomposition; δ15NNSL decreased by -1.74‰ and δ15NSPL decreased by -1.99‰. The effect of the selective preservation of or acid unhydrolyzable residue (AUR) in lowering δ13C of the residual litter was evident only in SPL. In the NSL, only in the initial stage C/N had a large effect on the δ13C values. In the later stages, there was a non-linear decrease in δ13CNSL with a simultaneous increase in AUR concentrations , but the effect size was large, suggesting the role of lignin in driving δ13C of residues in later stages. Depletion in 15N of the residual litters concomitant with the increase in N concentration suggests bacterial transformation of the litter over fungal components. A consistent decline in δ15N values further implies that bacterial dominance prompted this by immobilizing nitrate depleted in 15N in the residual litter.

The oncogenic potential of high-risk HPVs is focused on producing the E6 and E7 oncoproteins responsible for disrupting the control of the cell cycle. Epidemiological studies propose the presence of the N29S and H51N variants of the HPV16 E7 protein as a significant association with cervical cancer. It has been suggested that changes in the amino acid sequence of E7 variants may affect the oncoprotein 3D structure; however, this remains unknown. Analysis of the structural differences of the HPV16 E7 protein and its variants (N29S and H51N) was performed through homology modeling and structural refinement by molecular dynamics simulation. We propose for the first time a 3D structure of the E7 reference protein and two of its variants (N29S and H51N) and conclude that the mutations induced by the variants in N29S and H51N have a significant influence on the 3D structure of the E7 protein of HPV16, which could be related to the oncogenic capacity of this protein.

This research article presents the integration of participatory modeling and system dynamics as a novel methodology for the consolidation of social dynamic models for the subsequent evaluation and prioritization of green projects in Colombian post-conflict communities. In the first instance, through participatory work carried out along with the community, it was possible to identify, evaluate and systematize citizen factors in relation to the problems and needs of the region. Second, based on the results obtained, to calibrate a simulation model based on system dynamics that facilitates decision making with regard to the evaluation of green projects. The proposed methodology leads to the conclusion that, with the participation of the community and with a model based on the dynamics of variables such as supply and demand for natural resources of water and land, it is possible to warn decision makers about the variables that can lead to the maximization of investments and thus prioritize and select the most appropriate environmental, social or economic initiatives, that certainly meet the needs or expectations of the involved community. In the future, the model could be used to facilitate the management, administration and control of water and land resources by creating alerts called reserve margins.

A lightweight image encryption algorithm based on chaos induction via a 5-dimensional hyperjerk oscillator (5DHO) is presented. First, the dynamics of our 5DHO network is investigated and shown to exhibit up to five coexisting hidden attractors in the state space that depend exclusively on the system’s initial values. Further, a simple implementation of the circuit was used to validate its ability to exhibit chaotic dynamical properties. Second, an Arduino UNO platform is used to confirm the usability of our oscillator in digital implementation of the system. Finally, an efficient image encryption application is executed using the proposed chaotic networks based on the use of permutation-substitution sequences. The superior qualities of the proposed strategy are traced to the dynamic set of keys used in the substitution process which heralds the generation of the final ciphered image. Based on the results obtained from the entropy analysis (7.9976), NPCR values (99.62), UACI tests (33.69) and encryption execution time for 512x512 images (0.1179 sec), the proposed algorithm is adjudged to be fast and robust to differential and statistical attacks relative to similar approaches.

Fluctuations of protein three-dimensional structures and large-scale conformational transitions are crucial for the biological function of proteins and their complexes. Experimental studies of such phenomena remain very challenging and therefore molecular modeling can be a good alternative or a valuable supporting tool for the investigation of large molecular systems and long-time events. In this mini-review, we present two alternative approaches to the coarse-grained (CG) modeling of dynamic properties of protein systems. We discuss two CG representations of polypeptide chains used for Monte Carlo dynamics simulations of protein local dynamics and conformational transitions and, on other hand, highly simplified structure-based Elastic Network Models of protein flexibility. In contrast to classical Molecular Dynamics the modeling strategies discussed here allow quite accurate modeling of much larger systems and longer time dynamic phenomena. We briefly describe the main features of these models and outline some of their applications, including modeling of near-native structure fluctuations, sampling of large regions of the protein conformational space, or possible support for the structure prediction of large proteins and their complexes.

Aims: A community-based multi-component intervention (increasing awareness of the importance of physical activity in chronic illness management through reading comic books, training regarding warm-up stretching exercises, identifying facilitators and barriers to exercise through photosharing, supporting self-reflection and development of action plans) was developed to promote physical activity (PA) among patients with diabetes and hypertension. This study aimed to evaluate the efficacy of this intervention on health behaviour (walking) and health outcomes. Design: A non-randomized controlled trial with waitlisted control and pre- and post-measures. Setting: Community centres for the elderly. Participants: A total of 204 older adults with diabetes and/or hypertension were recruited. They were assigned to either the intervention group (IG) or waitlisted to the control group (CG). Intervention: Under the supervision of a nurse, six weekly group meetings were arranged in community centres for the elderly in which the participants freely exchanged their views regarding the barriers and facilitators of regular physical activity. Participants were encouraged to take photos in their neighbourhood or at home and brought these photos to share at the group meetings. The photos showed both the barriers and the facilitators to PA. In the last meeting, each participant worked out a plan to perform PA in the coming four weeks. Measures: PA referred to the number of steps taken per day and it was measured by a Garmin Accelerometer at baseline, Week 6 and Week 10. Other measures included the nine-item Self-Efficacy Scale for Exercise - Chinese version (SEE-C), the 23-item Chinese Barriers to Exercise Scale and Senior Fitness Tests. Generalised Estimating Equations (GEE) models compared the outcomes over time between IG and CG. Results: A statistically significant difference in the changes in the average number of steps taken daily between the two groups at Week 10 (mean difference = 965.4; 95% confidence interval: 92.2, 1838.6, p = 0.030) was observed, although the difference at Week 6 was non-significant (mean difference = 777.6; 95% confidence interval: −35.3, 1590.5, p = 0.061). IG participants also showed significant improvements in lower body strength (mean difference = 0.967; 95% confidence interval: 0.029, 1.904, p = 0.043) and lower limb flexibility (mean difference = 2.068; 95% confidence interval: 0.404, 3.731, p = 0.015) at Week 10 compared to CG participants. Conclusion: This multi-component intervention improved the participants’ physical activity level and physical fitness, particularly in lower limb flexibility and body strength.

Meta-aminobenzoic acid, an important model system in the study of polymorphism and crystallization of active pharmaceutical ingredients, exist in water in both the nonionic (mABA) and zwitterionic (mABA^±) forms. However, the constituent molecules of the polymorph that crystallizes from aqueous solutions are zwitterionic. This study reports atomistic simulations of the events surrounding the early stage of crystal nucleation of meta-aminobenzoic acid from aqueous solutions. Ab initio molecular dynamics was used to simulate the hydration of mABA± and mABA, and to quantify the interaction of these molecules with the surrounding water molecules. Density functional theory calculations were conducted to determine the low-lying energy conformers of meta-aminobenzoic acid dimers and compute the Gibbs free energies in water of nonionic, (mABA)₂, zwitterionic, (mABA^±)₂ and nonionic-zwitterionic, (mABA)(mABA^±), species. Classical molecular dynamics simulations of mixed mABA–mABA^± aqueous solutions were carried out to examine the aggregation of meta-aminobenzoic acid. According to these simulations the selective crystallization of the polymorph which constituent molecules are zwitterionic is driven by the formation of zwitterionic dimers in solution, which are thermodynamically more stable than (mABA)₂ and (mABA)(mABA^±) pairs. This work represents a paradigm of the role of molecular processes during the early stages of crystal nucleation in affecting polymorph selection during crystallization from solution.

The morphology, internal architecture, and emplacement mechanisms of the Central Atlantic Magmatic Province (CAMP) lava flows of the Hartford and Deerfield basins (USA) are presented. The Talcott, Holyoke, and Hampden formations within the Hartford basin constitute distinct basaltic units, each exhibiting chemical, mineralogical, and structural differences corresponding to flow fields. Each flow field was the result of several sustained eruptions that produced both inflated pahoehoe flows and subaquatic extrusions: 1–5 eruptions in the Talcott formation and 1-2 in Holyoke and Hampden basalts, where simple flows are dominant. The Deerfield basin displays the Deerfield basalt unit, characterized by pillow lavas and sheet lobes, aligning chemically and mineralogically with the Holyoke basalt unit. Overall, the studied flow fields are composed of thick, simple pahoehoe flows that display the entire range of pahoehoe morphology, including inflated lobes. The three-partite structure of sheet lobes, vertical distribution of vesicles, and segregation structures are typical. The characteristics of the volcanic pile suggest slow emplacement during sustained eruptive episodes and are compatible with a continental basaltic succession facies model. The studied CAMP basalts of the eastern United States are correlated with the well-exposed examples on both sides of the Atlantic Ocean (Canada, Portugal, and Morocco).

High PM10 concentrations are still a significant problem in many parts of the world. In many countries, including Poland, 50μg/m3 is the permissible threshold for a daily averaged PM10 concentration. The number of people affected by this threshold’s exceedance is challenging to estimate and requires high-resolution concentration maps. This paper presents an application of random forests for downscaling regional model air quality results. As policymakers and other end users are eager to receive a detailed resolution PM10 concentration maps, we propose a technique which utilizes the results of regional CTM (GEM-AQ, with 2.5km resolution) and local Gaussian plume model. As a result, we receive a detailed, 250-meter resolution PM10 distribution, which resembles the complex emission pattern in a foothill area in southern Poland. The random forest results are highly consistent with the GEM-AQ and observed concentration. We also discuss different strategies of data training random forest - using additional features and selecting target variables.