One of the strategies to reduce the contents of the low density lipoproteins (LDLs) in a blood is a hemoperfusion, in which case they are selectively retracted from plasma by an adsorber located outside the patient body. Recently, a photo-controllable smart surface was developed for this purpose characterised by high selectivity and reusability [C.Guo et al., ACS Applied Materials & Interfaces 2022, DOI:10.1021/acsami.2c07193]. We present a mesoscopic model for such a setup involving the azobenzene-containing polymer brush and the model LDL particles. The latter comprise an uniform spherical core covered by a shell of elongated particles representing phospholipids. The system is studied using the coarse-grained molecular dynamics simulation. We examined the dependences of the binding energy on both the length of polymer chains and the grafting density of a brush, and established optimal conditions for the adsorption. These are explained by a competition between the concentration of azobenzenes and phospholipids in the same spatial region, flexibility of polymer chains, and excluded volume effects.

Interspecific competition between herbivorous insects is a major selection pressure affecting the distribution, abundance, and structure of their populations. Facilitator-mediated interactions, such as mutualism, can influence competition. Furthermore, the temporal dynamics of competitive relationships affect the interaction’s outcome. Here, we re-evaluated the data on the competition for space between two herbivorous insects commonly known as scales (Toumeyella martinezae and Opuntiaspis philococcus) in either the presence or absence of Liometopum apiculatum (a mutualistic species of T. martinezae) and its variations over time. We selected 27 Myrtillocactus geometrizans plants on which the studied insects were present; the plants were classified into one of five different conditions: either of the scale species were present on the plant, without its competitor; T. martinezae with neither its mutualistic species nor the competitor; and both scale species competing in either presence or absence of the mutualistic species. We kept a photographic record of each condition, measured the size of (as an indicator of the development stage) and area occupied by the individual scales, estimated the total coverage of each scale species, and assessed their relative occupation of space and their competitive intensity. We found temporal variations in competitive intensity. T. martinezae occupied more space during the first months, whereas O. philococcus did so towards the end of the study period. The population structure changed over time and between species, affecting the competitive interactions. In conclusion, the dynamics of competition change over time, and the mutualistic species has a positive effect on T. martinezae when the scales are in competition. However, temporal variations resulting from changes in the life cycle of the scales allow the two competitors to coexist in the same place at the same time.

Norepinephrine (NE) uptake through the NE transporter (NET) is the primary mechanism to ter-minate the action of this neurotransmitter. Dysregulation of brain NE levels is associated with various conditions, including attention deficits, depression, and Alzheimer's disease. Recently, we identified an interaction between the related dopamine (DA) transporter (DAT) and G protein βγ subunits. Activation of Gβγ in cells and brain slices leads to DA efflux through DAT. However, the potential interaction between Gβγ and NET has not been reported. Here, we used a combina-tion of molecular modeling approaches to elucidate the structural details of the NET/Gβγ inter-action, supported by experimental evidence. Through 1.5µs of molecular dynamic simulation, we observed a favorable NET/Gβγ interaction mediated by the intracellular carboxy terminus of NET. As a consequence, the binding energy of NE for NET also changes resulting in alterations of the electrostatic profile of NET. We propose that these changes mediate the NE efflux effect. Fi-nally, we provide experimental evidence demonstrating that Gβγ physically interacts with NET and that the Gβγ activator mSIRK induces NE efflux through the transporter. These findings identified a novel interaction between Gβγ and NET and highlighted its potential implications in the regulation of NE neurotransmission and associated disorders.

The chemical feedback between building blocks in templated polymerization of diblock copolymers and their consecutive micellization was studied for the first time by means of coarse-grained molecular dynamics simulations. Using a stochastic polymerization model, we were able to reproduce the experimental findings on the effect of chemical feedback on the polymerization rates at low and high solution concentrations. The size and shape of micelles were computed using a newly development software in python conjugated with graph theory. In full agreement with the experiments, our simulations revealed that micelles formed by the templated micellization are more spherical and have lower radius of gyration than those formed by the traditional two-step micellization method. Understanding the underlying mechanisms in templated reaction/assembly of polymers will help for rational design of new synthetic supramolecular materials.

Models with age as a variable but actual dynamics invariant under age structure allow use of MaxEnt to predict uniform age structure. Interpretations include a major role for accepting randomness as a causal principle in ecology (in the face of ignorance, in a further interpretative stance).

This paper investigates the dynamic properties of artificial neural networks using differential equations and explores the influence of parameters on stability and neural oscillations. By analyzing the equilibrium point of the differential equations, we identify conditions for asymptotic stability and criteria for oscillation in artificial neural networks. Furthermore, we demonstrate how adjusting synaptic weights between neurons can effectively control stability and oscillation. The proposed model offers potential insights into the malfunctioning mechanisms of biological neural networks implicated in neurological disorders like Parkinson's disease tremors and epilepsy seizures, which are characterized by abnormal oscillations.

A large amount of steel slag (SS) and CO2 are generated in the steelmaking process. The indirect CO2 capture using SS is a promising way for co-treatment of the wastes. Ammonium salt solution is widely used to extract Ca2+ from the SS since it is recyclable. Several works have focus on improving the carbonation rate by adjusting various parameters (e.g., temperature and pH). However, there is little detail information about the associating behaviors and interaction strength between the various ions in the ammonia solution during the carbonation process. In this work, the Ca2+–CO32-–NH4+–Cl-–H2O system was established by using Material studio software. The effects of temperature and concentration of CO32- on CaCO3 growth were explored at the atomic scale by calculating the binding energy, mean square displacement, and diffusion coefficient between particles. Furthermore, the microstructure, bonding characteristics, and occurrence behavior of each particle were studied though molecular dynamics simulation methods. The results showed that with the increase of temperature (20–80 ℃), the binding ability and diffusion coefficients of Ca2+ and CO32- increase in the system, which is beneficial to the formation of CaCO3 clusters. With the increase of the concentration of CO32- (15–25 vol.%), the binding ability and diffusion coefficient of Ca2+ and CO32- in the system are enhanced, which is beneficial to the formation of CaCO3 clusters.

In this study, we present more than 8 years of observations of the quasi-16-day wave (Q16DW) in the mesosphere and lower thermosphere (MLT) wind at middle latitudes observed by the Mengcheng (33.4°N, 116.5°E) meteor radar. The long-term variation in amplitudes calculated from the data between April 2014 and December 2022 shows enhanced wave activity during winter and early spring (near equinox) and suppressed wave activity during the summer. The Q16DWs are relatively weak in the meridional wind. During the winter months, the Q16DWs in the zonal component exhibit a burst below 85 km, and their amplitudes reach up to 10 m/s. In the early spring, the Q16DWs strengthen above 90 km with amplitudes in excess of 12 m/s. The phase differences between the zonal and meridional components of the Q16DW are, on average, slightly smaller than 90°, suggesting the existence of orthogonal relationships between them. During strong bursts, the periods of the Q16DW in winter range between 15 and 18 d, whereas in winter, the periods tend to be more diffuse. The wintertime Q16DW is amplified, on average, when the zonal wind shear peaks, suggesting that barotropic instability may be one source of Q16DW. Q16DW amplitudes exhibit considerable interannual variability; however, a relationship between the 11-year solar cycle and the Q16DW is not found.

The permeation of dioxin-like pollutants, namely, chlorinated dibenzodioxins and dibenzofurans, through lipid membranes has been simulated using classic molecular dynamics (CMD) combined with the umbrella sampling approach. The most toxic forms of chlorinated dibenzodioxin and dibenzofuran, 2,3,7,8-tetrachloro-p-dibenzodioxin (TCDD) and 2,3,7,8-tetrachlorodibenzofuran (TCDF), and a dioleyl-phosphatidylcholine (DOPC) lipid membrane of 50 Å wide have been chosen for our study. The free energy profile shows the penetration process is largely favoured thermodynamically (DG≈-12 kcal/mol), with a progressively decrease of the free energy until reaching the energy minima at distances of 8Å and 9.5Å from the centre of the membrane for, respectively, TCDD and TCDF. At the centre of the membrane, both molecules display subtle local maxima with free energy differences of 0.5 and 1 kcal/mol with respect to the energy minima for TCDD and TCDF, respectively. Furthermore, the intermolecular interactions between the molecules and the lipid membrane have been characterized at the minima and the local maxima using hybrid quantum mechanics/molecular mechanics energy decomposition analysis (QM/MM-EDA). Total interaction energies of -17.5 and -16.5 kcal/mol have been found at the energy minima for TCDD and TCDF, respectively. In both cases, the dispersion forces govern the molecule-membrane interactions, no significant changes have been found at the local maxima, in agreement with the classical free energy profile. The small differences found in the results obtained for TCDD and TCDF point out the adsorption and diffusion processes through the cell membrane are not related to the different toxicity shown by these pollutants.

The main objective of this study is to demonstrate proof of principle that computational fluid dynamics (CFD) modeling is a tool for studying the contribution of covert and overt vascular architecture to the risk of cerebrovascular disease in in sickle cell disease (SCD) as well as uncover one or more mechanism of response to therapy such as chronic red blood cell (cRBC) transfusion. We analyzed baseline (screening), pre-randomization and study exit magnetic resonance angiogram (MRA) images from 10 (5 each from the transfusion and observation arms) pediatric sickle SCD participants in the silent cerebral infarct transfusion (SIT) trial, using CFD modeling. We reconstructed the intracranial portion of the internal carotid artery and branches and extracted the geometry using 3D Slicer. We cut specific potions of the large intracranial artery to include segments of the internal carotid, middle, anterior, and posterior cerebral artery such that the vessel segment analyzed extended from the intracranial beginning of the internal carotid artery up to immediately after (~0.25 inches) the middle cerebral artery branching point. Cut models were imported into Ansys 2021R2/2022R1 and laminar and time-dependent flow simulation was performed. Change in time averaged mean velocity, wall shear stress, and vessel tortuosity were compared between the observation and cRBC arm. We did not observe a correlation between time averaged mean velocity (TAMV) and mean transcranial doppler (TCD) velocity at study entry. There was also no difference in change in time average mean velocity, wall shear stress (WSS), and vessel tortuosity between the observation and cRBC transfusion arms. WSS and TAMV were abnormal for 2 (developed TIA) out of the 3 participants (one participant had SCI) that developed neurovascular outcomes. CFD approaches allows for the evaluation of vascular topology and hemodynamics in SCD using MRA images. In this proof of principle study, we show that CFD could be a useful tool and we intend to carry out future studies with a larger sample to enable more robust conclusions.

Eukaryotic cells contain membranes with various curvatures, from the near-plane plasma membrane to the highly curved membranes of organelles, vesicles, and membrane protrusions. These curvatures are generated and sustained by curvature-inducing proteins, peptides, and lipids, and describing these mechanisms is an important scientific challenge. In addition to that, some molecules can sense membrane curvature and a thereby be trafficked to specific locations. The description of curvature-sensing is another fundamental challenge. Curved lipid membranes and their interplay with membrane-associated proteins can be investigated with molecular dynamics (MD) simulations, given the right tools. Various methods for simulating curved membranes with MD are discussed here, including tools for setting up simulation of vesicles, and methods for sustaining membrane curvature. The latter are divided into methods that exploit scaffolding virtual beads, methods that use curvature-inducing molecules, and methods applying virtual forces. The variety of simulation tools allow the researcher to closely match the conditions of experimental studies of membrane curvatures.

The temperature-assisted laser shock process has shown promising prospects in the fields of forming manufacturing and surface strengthening. However, large-scale application of this process is limited by the instability and failure of confinement medium at high temperatures (≥300 ℃). Aiming at this problem, we propose a novel laser shock strategy based on Leidenfrost effect, where the suspended droplets are utilized as the confinement medium. According to the sequence of images acquired by time delay system and high-speed camera, the droplet dynamics behavior is studied. The focusing enhancement effect of the droplet is comprehensively explored. And the correlations between droplet size, ambient temperature, vapor layer thickness and focusing effect are investigated. Combining the dynamics and focusing enhancement effect of droplets, a theoretical model of laser shock pressure under droplet confinement is established. Finally, the effectiveness and feasibility of the droplet-based laser shock strategy in high temperature processing environments are verified by typical applications in laser shock forming and laser shock peening fields. The results show that the droplet-based laser shock process presents better forming effect. And the mechanical property tests demonstrate that this process can obtain the simultaneous improvement of the strength (~51%) and ductility (~6.4%) of annealed Cu. The multiscale plasticity mechanisms of the strengthened material are comprehensively investigated. We believe that this low-energy, low-cost and high-quality process can provide a new solution for the industrial application of laser shock at high temperatures.

The spread of ideas is a fundamental concern of today’s news ecology. Understanding the dynamics of the spread of information and its co-option by interested parties is of critical importance. Research on this topic has shown that individuals tend to cluster in echo-chambers and are driven by confirmation bias. In this paper, we leverage the active inference framework to provide an in silico model of confirmation bias and its effect on echo-chamber formation. We build a model based on active inference, where agents tend to sample information in order to justify their own view of reality, which eventually leads to them to have a high degree of certainty about their own beliefs. We show that, once agents have reached a certain level of certainty about their beliefs, it becomes very difficult to get them to change their views. This system of self-confirming beliefs is upheld and reinforced by the evolving relationship between agent's beliefs and its observations, which over time will continue to provide evidence for their ingrained ideas about the world. The epistemic communities that are consolidated by these shared beliefs, in turn, tend to produce perceptions of reality that reinforce those shared beliefs. We provide an active inference account of this community formation mechanism. We postulate that agents are driven by the epistemic value that they obtain from sampling or observing the behaviors of other agents. Inspired by digital social networks like Twitter, we build a generative model in which agents generate observable social claims or posts (e.g. `tweets') while reading the socially-observable claims of other agents, that lend support towards one of two mutually-exclusive abstract topics. Agents can choose which other agent they pay attention to at each timestep, and crucially who they attend to and what they choose to read influences their beliefs about the world. Agents also assess their local network’s perspective, influencing which kinds of posts they expect to see other agents making. The model was built and simulated simulated using the freely-available Python package pymdp. The proposed active inference model can reproduce the formation of echo-chambers over social networks, and gives us insight into the cognitive processes that lead to this phenomenon.

Molecular Dynamics (MD) simulations model motion of molecules in atomistic detail and aid in drug design. While simulations on large systems may require several days to complete, analysis of terabytes of data generated in the process could also be time consuming. Recent studies captured exciting and dramatic drug-receptor interactions under cell-like complex conditions. Such advances make simulations of biomolecular interactions more realistic, insightful, and informative and have potential to make drug design more realistic. However, currently available resources and techniques do not provide, in reasonable time, a comprehensive understanding of events seen in simulations. We demonstrate that big data approach results in significant speedups, and provides rapid insights into simulations performed. Advancing this improvement, we propose a scalable, self-tuning, and responsive framework based on Cloud-infrastructure to accomplish the best possible MD studies with given priorities and within available resources.

Pozol is a Mexican beverage prepared from fermented nixtamalized maize dough. To contribute to understanding its complex microbial ecology, the effect of inoculating on MRS-starch pure and mixed cultures of amylolytic Sii-25124 and non-amylolytic W. confusa 17, isolated from pozol, were studied on their interactions and fermentation parameters. These were compared with L. plantarum A6, an amylolytic strain isolated from cassava. Microbial growth, kinetic parameters, amylolytic activity, lactic acid production, and hydrolysis products from starch fermentation were measured. The population dynamics were followed by qPCR. L. plantarum A6 showed higher enzymatic activity, lactic acid, biomass production, and kinetic parameters than pozol LAB in pure cultures. Mixed culture of each pozol LAB with L. plantarum A6 showed a significant decrease in amylolytic activity, lactic acid yield, specific growth rate, and specific rate of amylase production. The interaction between Sii-25124 and W. confusa 17 increased the global maximum specific growth rate (µ), the lactic acid yield from starch (Ylac/s), lactic acid yield from biomass (Ylac/x), and specific rate of lactic acid production (qlac) by 15, 30, 30, and 40%, respectively compared with the pure culture of Sii-25124. Interactions between the two strains are essential for this fermentation.

Docked ships are a source of contamination for the city while they keep their engine working. Plumes emissions from large boats can carry a number of pollutants to the nearby cities causing a detrimental effect on the life quality and health of local citizens and ecosystems. A computational fluid dynamics model of the harbour area of Tromsø has been built in order to model the deposition of CO2 gas emitted by docked vessels within the city. The ground level distribution of the emitted gas has been obtained and the influence of the wind speed and direction, vessel chimney height, ambient temperature and exhaust gas temperature has been studied. The deposition range is found to be the largest when the wind speed is low. At high wind speeds, the deposition of pollutants along the wind direction is enhanced and spots of high pollutant concentration can be created. The simulation model is intended for the detailed study of the contamination in cities near the coast or an industrial pollutant source of any type of gas pollutants and can easily be extended for the study of particulate matter.

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.

Leigh Van Valen was an American evolutionary biologist who made major contributions to evolutionary theory and is particularly remembered by his groundbreaking paper "A New Evolutionary Law" (1973) where he provided evidence from fossil record data that this law maintains that the probability of extinction within any group remains es­sentially constant through time. In order to explain such unexpected result, Van Valen formulated a very influential idea that he dubbed the "Red Queen hypothesis". It states that the constant decay must be a consequence of evolutionary interactions among connected species within ecological networks. In Van Valen's picture, species do not merely evolve: they also coevolve with other species. As a consequence, when thinking in adaptation to an external environment, the other species must be considered as part (may be a major part) of such external world. Van Valen's law provided the first complex systems theory of coevolutionary dynamics and inspired a whole range of theoretical and experimental developments and scholars from very diverse fields, from economics to physics. In that respect, Leigh Van Valen's contribution percolated far beyond its original formulation. Red Queen arms races are nowadays considered a widespread feature of complex adaptive systems.

Zinc is a highly abundant cation in the brain, where it is essential for cellular function, including transcription, enzymatic activity, and cell signaling. However, zinc can also trigger injurious cascades in neurons, contributing to the pathology of neurodegenerative diseases. Mitochondria, critical for meeting the high energy demands of the central nervous system (CNS), are a principal target of the deleterious actions of zinc. An increasing body of work suggests that intracellular zinc, can, under certain circumstances, contribute to neuronal damage by inhibiting mitochondrial energy processes, including dissipation of the mitochondrial membrane potential, leading to ATP depletion. Additional consequences of zinc-mediated mitochondrial damage include reactive oxygen species (ROS) generation, mitochondrial permeability transition, and calcium deregulation. Zinc can also induce mitochondrial fission, resulting in mitochondrial fragmentation, as well as inhibition of mitochondrial motility. Here, we review the known mechanisms responsible for the deleterious actions of zinc on the organelle, within the context of neuronal injury associated with neurodegenerative processes. Elucidating the critical contributions of zinc-induced mitochondrial defects to neurotoxicity and neurodegeneration may provide insight into novel therapeutic targets in the clinical setting.

The COVID-19 pandemic of 2020 changed the way we interact and engage in commerce at a fundamental level. Social distancing and stay-at-home orders leave businesses and cities wondering what economic activity will look like in the future. Given a likely reduction in face-to-face interactions, it is important to better understand how social interactivity influences economic outcomes. Here we measure the effect of social interactions in the workforce on patent production and economic efficiency. We decompose U.S. occupations into individual work activities, determine which of those activities are associated with face-to-face interactions, and reaggregate the labor force of each U.S. metropolitan statistical area (MSA) into a metric of social interactiveness. We then calculate each MSA’s density of social work activities and find that this measure is more highly correlated with an MSA’s per capita patent production than simple population density. This suggests that density of face-to-face interactions is the important driver of a city’s rate of invention. We close by exploring analogies between the development of cities and the development of stars, suggesting ways these analogies may help frame future research on cities.

In this work, a tool for estimating the contact angle from the molecular dynamics simulations is developed and presented. The tool (Achilles) can detect water droplet on hydrophobic and hydrophilic surfaces. The tool can reconstruct the droplets broken across the periodic boundaries. Further a neighbor density based accurate filter is used to find the droplet liquid vapor interface and a circle is fitted using it after removing the dense layers of water next to solid surface. This fitted circle is solved for contact angle and results are outputted in the form of graphical images and text. The entire content of the internal computations of the tool is broken down into 4 phases and users can monitor the outcomes at every phase through output images. The tool is tested using sample molecular dynamics results of water droplet on hydrophobic and hydrophilic surfaces. We believe this tool can be a good addition to the molecular dynamics simulation community who work on the interfacial physics, droplet evaporation, super hydrophobic surfaces, and wettability etc.

In this paper, we introduce a simple yet powerful and working version of the molecular dynamics code using the Python 3.9 language. The code contents are published in the link given in the appendix 1. The structure and components of the program is given in detail using flowcharts and code snippets. The program consists of major features like velocity verlet integrator, thermostats, COM removal, input and output modules, virial, pressure, and other thermodynamic quantities estimation etc. The author believes that this program will be helpful to graduate students who perform research in molecular dynamics simulations who intend to write their own code instead of the sophisticated open source packages.

Simulating the non-perturbative and non-Markovian dynamics of open quantum systems is a very challenging many body problem, due to the need to evolve both the system and its environments on an equal footing. Tensor network and matrix product states (MPS) have emerged as powerful tools for open system models, but the numerical resources required to treat finite temperature environments grow extremely rapidly and limit their applications. In this study we use time-dependent variational evolution of MPS to expore the striking theory of Tamescelli et al. that shows how finite temperture open dyanmics can be obtained from zero temperature, i.e. pure wave function, simulations. Using this approach, we produce a benchmark data set for the dynamics of the Ohmic spin-boson model across a wide range of coupling and temperatures, and also present detailed analysis of the numerical costs of simulating non-equilibrium steady states, such as those emerging from the non-perturbative coupling of a qubit to baths at different temperatures. Despite ever growing resource requirements, we find that converged non-perturbative results can be obtained, and we discuss a number of recent ideas and numerical techniques that should allow wide application of MPS to complex open quantum systems.

Decoherence with recurrences appear in the dynamics of the one-body density matrix of an $F = 1$ spinor Bose-Einstein condensate, initially prepared in coherent states, in the presence of an external uniform magnetic field and within the single mode approximation. The phenomenon emerges as a many-body effect of the interplay of the quadratic Zeeman effect, that breaks the rotational symmetry, and the spin-spin interactions. By performing full quantum diagonalizations very accurate time evolution of large condensates are analyzed, leading to heuristic analytic expressions for the time dependence of the density matrix, in the weak and strong interacting regimes. We are able to find accurate analytical expressions for both the decoherence and the recurrence times, in terms of the number of atoms and strength parameters, that show remarkable differences depending on the strength of the spin-spin interactions. We discuss the nature of these limits in the light of the thermodynamic limit.

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.

The natural products and conventional chemotherapeutic drugs are believed to increase the cure rates of anti-cancer treatment while reducing their toxicity. The current study investigates the cytotoxic and apoptogenic effects of bioactive compounds from Monotheca buxifolia on Hep G2 cell lines. The effect on the viability of Hep G2 cells was evaluated by MTT assay; Morphological changes were studied, the apoptotic activity was demonstrated through Annexin-V-FITC/ PI, a molecular dynamics simulation study was conducted to explore the binding pattern of the compounds in the active site of the PPRAδ protein. The isolated compounds lauric acid, oleanolic acid, and bis(2-ethylhexyl) phthalate inhibited the growth of hepatocellular cancer cells, as determined by MTT assay and annexin V-FITC/PI. The IC50 value for lauric acid was 56.4584 ± 1.20 µg/ml, that for oleanolic acid was 31.9421 ± 1.03 µg/ml, and that for bis(2-ethylhexyl) phthalate was 83.8019 ± 2.18 µg/ml. After 24 h of treatment, 29.5% of Hep G2 cells treated with lauric acid, 52.1% of those treated with oleanolic acid, and 22.4% of those treated with bis(2-ethylhexyl) phthalate were apoptotic. Morphological assay and Hoechst staining microscopy revealed the morphological alterations of cell membrane accompanied by nuclear condensation after treatment. The high fluctuation indicates the high potency and adopting various interactions, and vice versa, the oleanolic acid showed highly residues fluctuation, which remains stable in the active site of PPARδ protein and involved in various interactions while remaining locally fluctuated in the binding site the other two compounds. In conclusion, a significant apoptogenic effect was exhibited by lauric acid, oleanolic acid, and bis(2-ethylhexyl) phthalate against HepG2 cells in inducing apoptosis. Our findings indicate that these bioactive compounds hold promise as potential therapeutic for hepatocellular carcinoma.

We extend our high-resolution MRI-based Finite Element (FE) head model, previously presented and validated in [1–3], by considering the heterogeneities of the white matter structures captured through the use of Magnetic Resonance Elastography (MRE). This approach imparts more sophistication to our numerical model and yields results that more closely match experimental results. It is found that the peak pressure more closely matches the experiments as compared to the heterogeneous case. Qualitatively, we find differences in stress wave propagation near the corpus callosum and the corona radiata, which are stiffer on average than the global white matter. We are able to study the effects of these stiff structures on transient stress wave propagation within the cerebrum, something that cannot be done with a homogenized material model.

Mutation in the ethionamide (ETH) activating enzyme, EthA, is the main factor determining resistance to this drug, used to treat TB patients infected with MDR and XDR Mycobacterium tuberculosis isolates. Many mutations in EthA of ETH resistant (ETH-R) isolates have been described but their roles in resistance remain uncharacterized, partly because structural studies on the enzyme are lacking. Thus, we took a two-tier approach to evaluate two mutations (Y50C and T453I) found in ETH-R clinical isolates. First, we used a combination of comparative modeling, molecular docking, and molecular dynamics to build an EthA model in complex with ETH that has hallmark features of structurally characterized homologs. Second, we used free energy computational calculations for the reliable prediction of relative free energies between the wild type and mutant enzymes. The ΔΔG values for Y50C and T453I mutant enzymes in complex with FADH₂-NADP-ETH were 3.34 (+/−0.55) and 8.11 (+/−0.51) kcal/mol, respectively, compared to the wild type complex. The positive ΔΔG values indicate that the wild type complex is more stable than the mutants, with the T453I complex being the least stable. These are the first results shedding light on the molecular basis of ETH resistance, namely reduced complex stability of mutant EthA.

We introduce a new, and quite general variational model for opinion dynamics based on pairwise interaction potentials and a range of opinion evolution protocols ranging from random interactions to global synchronous flows in the opinion state space. The model supports the concept of topic “coupling”, allowing opinions held by individuals to be changed via indirect interaction with others on different subjects. Interaction topology is governed by a graph that determines interactions. Our model, which is really a family of variational models, has, as special cases, many of the previously established models for the opinion dynamics. After introducing the model, we study the dynamics of the special case in which the potential is either a tent function or a constructed bell-like curve. We find that even in these relatively simple potential function examples there emerges interesting behavior. We also present results of preliminary numerical explorations of the behavior of the model to motivate questions that can be explored analytically

A bacterial strain that could effectively degrade DEHP was isolated from the activated sludge and identified as Bacillus sp. by DNA sequencing. The biochemical degradation pathway of DEHP was further analyzed by GC-MS, and the results showed that DEHP was first decomposed into phthalates (DBP). Diuretic sylycol (DEP) was then generated, and phthalates (PA) were generated by a continuous de-ehelateization reaction. Phthalic acid (PA) was oxidized, dehydrogenated, and decarboxylated into protocatechins. Protocatechins enter the TCA cycle through orthotopic ring opening.　To enhance DEHP degradation, sodium alginate and calcium chloride were used as embedding and cross-linking materials, and the strain was immobilized. The immobilization conditions were optimized via an orthogonal experiment, and the results showed that the optimal immobilization conditions were SA mass fraction of 4%, CaCl2 mass fraction of 5%, ratio of bacteria to SA of 1:1, and the crosslinking time of 6 hours. The immobilized bacteria agent was further applied to MBR systems. The results showed that the removal rate of DEHP (5mg/L) in the system by immobilized bacteria was 91.9%, which is significantly higher than that of free bacteria. The 3, 4-dioxygenase gene and microbial community dynamics were analyzed by q-PCR and Illumina Miseq sequencing. The q-PCR results showed that the number of copies of 3, 4-dioxygenase gene in the immobilized system was significantly higher than that of free bacteria. Illumina Miseq sequencing results showed that Micromonospora, Rhodococcus, Bacteroides and Pseudomonas were the dominant generas in the MBR system. The analysis of bacterial community structure indicated that immobilization technology had a positive impact on the system stability. The results implied that this immobilized technique had potential applications in DEHP wastewater treatment.

In this research, atomistic molecular dynamics simulations are combined with mesoscopic phase-field computational methods in order to investigate phase-transformation in polycrystalline Aluminum microstructure. In fact, microstructural computational modeling of engineering materials could help to optimize their mechanical properties for industrial applications (e.g. directional solidification for turbine blades). As a result, a multiscale modeling approach is developed to find a relation between manufacturing variables (e.g. temperature) and microstructural properties of crystalline materials (e.g. grain size), which could be used to develop an advanced manufacturing process for sensitive applications. The results show that atomistic modeling of grain growth could be used as a first-principle approach in order to study phase transformation's kinetics, which could capture morphology of polycrystalline materials more accurately. On the other hand, phase-field mesoscopic approach needs less computational efforts, but still it relies on semi-empirical data to capture accurate phase transformation regimes, which makes this approach suitable for rapid examining of new manufacturing conditions as well as its effects on microstructural properties of polycrystalline materials.

In a thin-volume photobioreactor where a concentrated suspension of microalgae is circulated throughout the established spatial irradiance gradient, microalgal cells experience a time-variable irradiance. Deploying this feature is the most convenient way of obtaining the so-called “flashing light” effect, improving biomass production in high irradiance. This work investigates the light flashing features of sloping wavy photobioreactors, a recently proposed type, by introducing and validating a Computational Fluid Dynamics model. Two characteristic flow zones (straight top-bottom stream and local recirculation stream), both effective toward light flashing, have been found and characterised: a recirculation-induced frequency of 3.7 Hz and straight flow-induced frequency of 5.6 Hz were estimated. If the channel slope is increased, the recirculation area becomes less stable while the recirculation frequency is nearly constant with flow rate. The validated CFD model is a mighty tool that could be reliably used to further increase the flashing frequency by optimising the design, the dimensions, the installation and the operational parameters of the sloping wavy photobioreactor.

The aim of this paper is to attempt to understand why the popular academic and policy field of promoting, studying and evangelising “entrepreneurship” should have been associated with great success but, in the past twenty years or more in many advanced economies, so much failure. From the US to lesser and developing countries, emerging economies and the European Union, entrepreneurship, especially in regard to start-ups and particularly high-tech start-ups have been in constant more or less recent decline. This is seldom registered in the mainstream literature where a positive and benign profile is generally presented. The paper examines this phenomenon, ties it partly with the “productivity paradox” and seeks tentative hypotheses in relation to the apparent illusions if not delusions regarding “entrepreneurship”.

HIV-1 assembly is a complex mechanism taking place at the plasma membrane of the host cell. It requires nice spatial and temporal coordination to end up with a full immature virus. Researchers have extensively studied HIV-1 assembly molecular mechanism during the past decades, in order to dissect the respective roles of viral proteins, viral genome and host cell factors. Nevertheless, the time course of the process has been observed in living cells only a decade ago. The very recent revolution of optical microscopy, combining high speed and high spatial resolution now permit to study assemblies and their consequences at the single molecule level within (living) cells. In this review, after a short description of these new approaches, we will show how HIV-1 assembly in cells has been revisited using these advanced super resolution microscopy techniques and how much it could make a bridge in studying assembly from the single molecule to the host cell.

Dietary factors are one of the risk factors that can impact the brain chemistry, which leads to mental distress. Based on our data mining approach, we found that mental distress in men is associated with eating unhealthy food. Our aim in this paper is to apply results from our big data analytics approach to inform system dynamics (SD) modeling to investigate the causal relationships between brain structures, nutrients from food and dietary supplements, and mental health. We perform descriptive analysis based on a large data set to estimate the SD modeling parameters. Finally, we calibrate the model towards a time series data collected for individuals on their dietary and distress patterns. The results reveal that bridging these different methodologies leads to further insights from the SD model and decreases the error of calibrated parameter values. Future research is needed to validate our initial results for investigating the relationship between mental distress and dietary intake.

Being able to forecast events is of great importance in many fields, from brain behavior to earthquakes or stock markets. Because each dynamical system has intrinsic features, different statistical tools have to be used for each system. Here we study the time series of the output intensity of a fiber laser with an ordinal patterns analysis, and we look for temporal correlations in order to statistically forecast the most intense events. We set two thresholds, a low one and a high one, to distinguish between low intensity versus high intensity events. We find that when the time series is performing events below the low threshold it shows some preferred temporal patterns before performing events above a high threshold.

The creation of computer models is often driven by the need to make predictions in regions where there is no data (i.e. extrapolations). This makes validation challenging as it is difficult to ensure that a model will be suitable when it is applied in a region where there are no observations of the system of interest. The current paper proposes a method that can reveal flaws in a model which may be difficult to identify using traditional approaches for model calibration and validation. The method specifically targets the situation where one is attempting to model a dynamical system that is believed to possess time-invariant calibration parameters. The proposed approach allows these parameters to vary with time, even though it is believed that they are time-invariant. The of such an analysis is to identify key discrepancies - indications that a model has inherent flaws and, as a result, should not be used to influence decisions in regions where there is no data. The proposed method isn't necessarily a predictor of extrapolation performance, rather, it is a stringent test that, the authors believe, should be applied before extrapolation is attempted. The approach could therefore form a useful part of wider validation frameworks in the future.

The study is based on the results of long-term field studies, satellite and aerial data analysis. In the maximum of the Little Ice Age (LIA) 243 glaciers with a total area of 353.4 km2 were reconstructed. By the results of interpretation of Corona images by 1968 the number of glaciers increased (236), the total area reduced to 242 km2. In 2010 glaciation was represented by 237 glaciers with a total area of 201 km2. Thus, from the maximum of the LIA, the glaciation of the Tavan-Bogd mountains decreased by 43%, which is somewhat less than the neighboring glacial centers (Ikh-Turgen, Tsambagarav, Tsengel-Khayrkhan and Mongun-Taiga mountains). The probable cause is the predominance of larger glaciers relatively resistant to warming and higher altitudes. The effect of glacier size on their stability is supported by differences in the relative shrinkage of glaciers in different parts of the Tavan-Bogdo-Ola massif: the smallest decline occurred in the basins of the Tsagan-Gol (31.7%) and Sangadir (36.4%) rivers where the largest glaciers are located. On the contrary, on the lower periphery of the massif, where small glaciers predominate, the relative reduction was large (74-79%). On the background of the general retreat trend large valleys glaciers retreated faster in 1968-1977 and after 2010. In 1990-s the retreat was slow. After 2010 the glacial retreat was extremely fast. The retreat of glaciers in the last 50-60 years was caused by a trend towards a decrease in the amount of precipitation until the mid-1970s and a sharp warming in the 1990s and early 2000s.

Utility perceived by individuals is believed to be different from the utility experienced by that individual. System dynamicists implicitly categorize this phenomenon as a form of bounded rationality and traditionally employ a simple smoothing function to capture it. We challenge this generalization by testing it against an alternative formulation of utility perception that is suggested by modern theories of behavioral economics. In particular, the traditional smoothing formulation is compared with the peak-end rule in a simple theoretical model as well as in a medium-size model of electronic health record implementation. Experimentation with the models reveals that the way utility perception is formulated is important and might affect behavior and policy implications of system dynamics models.

The coordination planning between land use and transportation system is an important premise of solving urban transportation problems and realizing land use integration. This study investigates the interactive and feedback relationship between land use and transportation system from the perspective of access management. By integrating the land use and traffic data from Las Vegas Metropolitan area with the system dynamics model, the causal relationship and causal loop diagrams (CLDs) are introduced to analyze the cause-and-effect relationship and quantitative relationship between the factors of the combined system of land use and transportation, and then sub-models partition and system simulation are performed. The systems dynamics model is established by analyzing the relationship between a series of access management techniques, traffic characteristics, and land use features. The results show that system dynamics model can be used as an effective alternative to model the symbiosis relationship of land use and transportation system for urban planning and construction.

By manipulating the various physico-chemical properties of amino acids, design of peptides with specific self-assembling properties has been emerging since more than a decade. In this context, short peptides possessing detergent properties (so-called “peptergents”) have been developed to self-assemble into well-ordered nanostructures that can stabilize membrane proteins for crystallization. In this study, the peptide with “peptergency” properties, called ADA8 extensively described by Zhang et al., is studied by molecular dynamics for its self-assembling properties in different conditions. In water, it spontaneously forms beta sheets with a β barrel-like structure. We next simulated the interaction of this peptide with a membrane protein, the bacteriorhodopsin, in the presence or absence of a micelle of dodecylphosphocholine. According to the literature, the peptergent ADA8 is thought to generate a belt of β structures around the hydrophobic helical domain that could help stabilize purified membrane proteins. Molecular dynamics is here used to challenge this view and to provide further molecular details for the replacement of detergent molecules around the protein. To our best knowledge, this is the first molecular mechanism proposed for ''peptergency''. In addition, our calculation approach should serve as a predicting tool for the design of beta peptergent with diverse amphipathic properties.

The second law of thermodynamics states the increase of entropy, ΔS > 0, for real processes from state A to state B at constant energy from chemistry over biological life and engines to cosmic events. The connection of entropy to information, phase-space and heat is helpful, but does not immediately convince observers of the validity and basis of the second law. This gave grounds for finding a rigorous, but more easily acceptable reformulation. Here we show using statistical mechanics that this principle is equivalent to a force law ⟨⟨f⟩⟩> 0 in systems where mass centres and forces can be identified. The sign of this net force - the average mean force along a path from A to B - determines the direction of the process. The force law applies to a wide range of processes from machines to chemical reactions. The explanation of irreversibility by a driving force appears more plausible than the traditional formulation as it emphasizes the cause instead of the effect of motions.

The optimization methods are increasingly used to solve challenging problems of aeronautical engineering. Typically, the optimization methods are utilized in design of aircraft airframe or its structure. The presented study is focused on an improvement of aircraft-flight-control procedures through the numerical optimization approach. The optimization problems concern selected phases of flight of light gyroplane - a rotorcraft using an unpowered rotor in autorotation to develop lift and an engine-powered propeller to provide thrust. An original methodology of computational simulation of rotorcraft flight was developed and implemented. In this approach the aircraft-motion equations are solved step-by-step, simultaneously with the solution of the Unsteady Reynolds-Averaged Navier-Stokes equations, which is conducted to assess aerodynamic forces acting on the aircraft. As a numerical optimization method, the BFGS algorithm was adapted. The developed methodology was applied to optimize the flight-control procedures in selected stages of gyroplane flight in direct proximity of the ground, where properly conducted control of the aircraft is critical to ensure flight safety and performance. The results of conducted computational optimizations proved qualitative correctness of the developed methodology. The research results can be helpful in design of easy-to-control gyroplanes and also in the training of pilots of this type of rotorcraft.

Many species of plants are found in regions to which they are alien. Their global distributions are characterised by a family of exponential functions of the kind that arise in elementary statistical mechanics (an example in ecology is MacArthur's broken stick). We show here that all these functions are quantitatively reproduced by a model containing a single parameter – some global resource partitioned at random on the two axes of species number and site number. A dynamical model generating this equilibrium is a two fold stochastic process and suggests a curious and interesting biological interpretation in terms of niche structures fluctuating with time and productivity; with sites and species highly idiosyncratic. Idiosyncrasy implies that attempts to identify a priori those species likely to become naturalized are unlikely to be successful. Although this paper is primarily concerned with a particular problem in population biology, the two fold stochastic process may be of more general interest.

In this paper, the boiling flow inside a nanochannel with 700000 argon particle has been simulated by molecular dynamics (MD) simulation. This approach has been employed to analysis the superheated flow and its heat transfer pattern as well. For all simulations an external thrust force varying from 1 PN to 12 PN is exerted on inlet nanoparticles along the channel to have the forced annular boiling flow. Computations reveal that saturation condition and superheat degree have significant impacts on the liquid-vapor interface. Furthermore, because of the major influence of surface tension throughout a nanochannel, the x-velocity of liquid film and vapor core has not considerable fluctuations and stay smooth. All provided results show the behaviors completely similar to the available outcomes in the literature.

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a positive sense single stranded RNA genome containing virus which has infected millions of people all over the world particularly China. The virus has been mutating rapidly enough resulting in the emergence of new variants and sub-variants which have reportedly been spread from Wuhan city of China, the epicenter of the virus, to the rest of China and all over the world. The occurrence of mutations in the viral genome especially in the viral spike protein region has resulted in the evolution of multiple variants and sub-variants which gives the virus benefit of host immune evasion and render the modern-day vaccines and therapeutics ineffective. Therefore, there is a continuous need to study the genetic characteristics and evolutionary dynamics of the SARS-CoV-2 variants. Hence, in this study, a total of 833 complete genomes of SARS-CoV-2 variants (including the wild-type or reference sequence) from Taiyuan and Wuhan cities of China were genetically characterized and studies their phylogenetic and evolutionary dynamics using phylogenetics, genetic similarity, and phylogenetic network analysis. Our results show a lot of useful information regarding the evolutionary dynamics of the viral variants, their genetic similarities/dissimilarities, and their phylogenetic relationships. It has been reported in this study that the SARS-CoV-2 variants have nine recombinant events which suggest very important information regarding the viral evolution. In addition, the phylogenetic network analysis shows the number of mutations resulting in emergence and clustering of the viral variants of both cities which reveal significant information regarding the phylodynamics of the virus. This study, to the best of our knowledge, is the first ever genetic comparative study of Taiyuan and Wuhan cities. This study will help better understand the virus, cope with the emergence, and spread of new variants at local level as well as at international level and inform the public health authorities to make better informed decisions in designing new viral vaccines and therapeutics.

The complex dynamics of the neocortex, the outermost layer of the brain, have been a subject of intense research in neuroscience. Recent studies have suggested that magnetic fields generated by neuronal activity may play a significant role in neocortical dynamics. This paper presents a simplified mathematical model that explores the hypothesized interactions between magnetic dynamos, nondissipative systems, Hamiltonian equations, and the Lorenz force in the context of neocortical dynamics. The proposed model is based on a set of coupled Hamiltonian equations inspired by the Lorenz system, a well-known chaotic dynamical system. The generalized coordinates in the model represent the magnetic field components, while the generalized momenta are related to the electric field components or other relevant quantities. The Hamiltonian equations describe the conservative dynamics of the system, and the coupling terms in the equations are interpreted as representing the interactions between the magnetic and electric field components, analogous to the Lorenz force in electromagnetism. The model is implemented using Python, and the Hamiltonian equations are numerically solved using the odeint function from the scipy.integrate module. The resulting dynamics of the magnetic field components are visualized using matplotlib. While the model is highly simplified and does not capture the full complexity of neocortical dynamics, it serves as a starting point for investigating the potential role of magnetic dynamos and Lorenz force interactions in the brain. The paper discusses the limitations of the current model and highlights the need for further refinements, such as incorporating more realistic biological constraints, considering energy dissipation and compensation mechanisms, and validating the model against experimental data. Future work should focus on developing a more comprehensive and biologically plausible model that integrates the latest findings from neuroscience, physics, and computational modeling. By presenting this simplified Hamiltonian model, the paper aims to stimulate further research and discussion on the potential significance of magnetic dynamos and Lorenz force interactions in neocortical dynamics. The model provides a framework for exploring these hypothesized mechanisms and may guide future experimental and theoretical investigations in this emerging field of neuroscience

This work is aimed at investigating the capabilities and limits of the mid-fidelity numerical solver DUST for the evaluation of wind turbines aerodynamic performance. In particular, this study was conducted by analysing the benchmarks NREL- 5MW and Phase VI wind turbines, widely investigated in literature by from experimental and numerical activities. The work started by simulating simpler configuration of the NREL- 5MW turbine to progressively integrate complexities such as shaft tilt, cone effects and yawed inflow conditions, offering a detailed portrayal of their collective impact on turbine performance. A particular focus was then given to the evaluation of aerodynamic responses from the tower and nacelle, as well as aerodynamic behavior in yawed inflow condition, crucial for optimizing farm layouts. In the second phase, the work was focused on NREL Phase VI turbine due to the availability of experimental data on this benchmark case. Comparison of DUST simulations results with both experimental data and high-fidelity CFD tools shows the robustness and adaptability of this mid-fidelity solver for this applications, thus opening a new scenario for the use of such mid-fidelity tools for the preliminary design of novel wind turbines configurations or complex environments as wind farms, characterised by robust interactional aerodynamics.

The World Health Organization (WHO) documents malaria as one of the leading causes of high morbidity and mortality worldwide. The disease affects millions and kills thousands of people annually. Efforts to reduce the global burden of malaria have prompted WHO to recommend prevention strategies like using anti-malarial drugs. However, these strategies have been ineffective because of anti-malarial drug resistance. The only efficacious malaria treatment is Artemisinin-based Combination Therapy (ACT). However, the extended ACTs clearance times, linked to the emergence of artemisinin monotherapy resistance recorded most recently in Africa and the Great Mekong region, pose a danger to its efficacy. Therefore, better efficacious malaria drugs are required. Since P. falciparum heat shock protein 90 (PfHsp90) is a well-characterized malaria drugs target, this study uses it to discover more efficacious malaria drugs. An in-silico approach was used to discover PfHsp90 inhibitors with pharmacological properties against Plasmodium malaria using molecular dynamics simulation (MDS) and hierarchical virtual screening. Geldanamycin (GDM), a well-known anti-PfHsp90 compound, was used to identify PfHsp90 inhibitors with pharmacological properties against Plasmodium malaria by screening it against the ZINC database via the ZINCPHARMER web server. This virtual screening process resulted in 17 hits. These ZINCPHARMER hits were subjected to drug-likeness and pharmacokinetics properties analysis in the SwissADME web server, and 9 of them satisfied the requirements. The 9 ZINC compounds were docked with PfHsp90 using the PyRx software to understand their interactions. From the molecular docking results, ZINC09060002 (-8.2 kcal/mol), ZINC72133064 (-7.8 kcal/mol), ZINC72163401 (-7.7 kcal/mol), ZINC72358537 (-8.1 kcal/mol), and ZINC72358557 (-7.6 kcal/mol) had better binding affinities to PfHsp90 than GDM (-7.5 kcal/mol). The stability of these molecularly docked protein-inhibitor complexes was assessed through MDS using GROMACS 2022. ZINC72163401, ZINC72358537, and ZINC72358557 formed stable complexes with PfHsp90. The lead compounds were subjected to in vitro validation for their inhibitory capability. They showed promising inhibition of parasite growth with IC50 values ranging between 200 – 400 ng/ml. In this regard, the three PfHsp90 inhibitors can be used as anti-malarial drugs. However, further structural optimization studies and clinical (in vivo) tests are necessary to ascertain the antimalarial activity of these compounds in humans.

To study the coupling mechanism and dynamic response of the end-face movable gear trans-mission system under complex excitation, a specific configuration of end-meshing movable gear reduction mechanism was used to achieve predetermined rigid thrust transmission and mis-matched gear meshing functions, which solved the inherent defects of traditional harmonic gear mechanism thin-wall flexible wheel easy to be damaged by fatigue. Considering the phenomenon of elastic deformation of live teeth accompanied by significant changes in meshing characteristics in the transmission process of end-meshing harmonic reducer, the influence of dynamic meshing parameters, live tooth deformation, time-varying stiffness of tooth meshing, and time-varying backlash on nonlinear dynamic performance was explored, as well as the mechanism of mul-ti-parameter coupling on transmission performance. The nonlinear dynamics model of the end-meshing harmonic reducer is established to solve the chattering prediction problem. Finally, a comprehensive test bed for the transmission system of harmonic reducer with meshing type with adjustable characteristic end was built to verify the correctness of the theoretical model and provide the theoretical and technical basis for exploring the optimal parameter selection of pas-sive vibration suppression problem.

This work is an addition to the previously developed two-dimensional model of the shock-plasma interaction extending it into the third dimension. The model allows tracing the evolution of the state of the hypersonic flow and the shock front refracted at a thermal discontinuity. The advantages of using the spherical coordinate system for this type of the problems include more transparency in interpreting the solution and a shortened calculation procedure, because all the changes to the front become reduced to one distortion component only. Although the vorticity generation triggered at the interface is the consequence of the refraction and tied to the steep changes of the front, it is shown here that it is not because of an instant parameter jump at the interface due to refraction itself.

Heat dissipation from Li-ion batteries is a potential safety issue for large-scale energy storage applications. Maintaining low and uniform temperature distribution, and low energy consumption of the battery storage is very important. We studied the fluid dynamics and heat transfer phenomena of a single cell, 16-cell modules, battery packs, and cabinet through computer simulations and experimental measurements. The results show that the temperature distribution of single cell is relatively uniform when the cell is facing the air flow. In a module, very high air flow rate and large gap between the cells can reduce the cell temperature. A pack with a good thermally conductive case is very important to ensure good heat dissipation of the battery module. Due to limited space in the cabinet, additional air inlets and outlets can be opened outside of the cabinet to slightly lower the pack temperature. Installing fins outside the cabinet can also slightly reduce the temperature inside the cabinet. Liquid cooling medium, such as water, is much better than the air-cooling medium.

This comprehensive research investigates the multifaceted role of integration in modern education systems, aiming to advance educational equity and inclusivity.Introduction: The introduction sets the stage by delineating the historical evolution of integration in education, highlighting pivotal milestones, and contextualizing the current discourse on fostering inclusive learning environments.Materials and methods: This section details the research design, participant selection criteria, and data collection methods. By employing a mixed-methods approach, combining surveys, interviews, and observations, the study seeks to capture the complexities of integration. Results: Presenting the results entails a meticulous examination of the impact of integration on academic outcomes and social dynamics within educational settings. Statistical analyses and qualitative insights converge to reveal the nuanced relationships between integration practices and student experiences. Discussion: The discussion section critically analyzes the findings in the context of existing literature, offering insights into the broader implications of integration. By addressing challenges and barriers identified during the study, the discussion aims to guide educators, administrators, and policymakers in navigating the complexities of integrating diverse student populations effectively. Conclusions: The concluding section synthesizes the key findings, emphasizing their significance in advancing educational equity through integration. Recommendations are made for educators, policymakers, and researchers to leverage the transformative potential of integration. The section acknowledges study limitations, calls for future research directions, and concludes with a resounding commitment to fostering an inclusive educational system that reflects the principles of equity and social justice.

Discrete-time architectures offer a distinct advantage over their continuous counterparts, as they can be seamlessly implemented on embedded hardware without the necessity for discretization processes. Yet, because of the difficulty of ensuring Lyapunov difference expressions, their designs, which are based on quadratic Lyapunov-based frameworks, are highly complex. As a result, various existing continuous-time results using adaptive control methods to deal with system uncertainties and coupled dynamics in agents of a multiagent system cannot be directly applied to the discrete-time context. Furthermore, compared to their continuous-time equivalent, discrete-time information exchange based on periodic time intervals is more practical in the control of multiagent systems. In this paper, we first introduce a discrete-time adaptive control architecture designed for uncertain scalar multiagent systems without coupled dynamics as a preliminary result. We then introduce another discrete-time adaptive control approach for uncertain multiagent systems in the presence of coupled dynamics. Our approach incorporates observer dynamics to manage unmeasurable coupled dynamics, along with a user-assigned Laplacian matrix to induce cooperative behaviors among multiple agents. Our solution includes Lyapunov analysis with logarithmic and quadratic Lyapunov functions for guaranteeing asymptotic stability with both controllers. To demonstrate the effectiveness of the proposed control architectures, we provide an illustrative example.

In our previous work, we demonstrated the potential of the amphiphilic cyclic peptide [W4R4] as a promising antimicrobial agent. The extensive data accumulated on the antimicrobial activity of this peptide and its homologs presented an opportunity to unravel the molecular mechanisms governing their action and establish crucial structure-activity relationships (SAR). To achieve this, we employed a comprehensive approach involving peptide synthesis, in vitro biological testing, and molecular modeling to systematically analyze the SAR of a series of cyclic peptides derived from the [W4R4] scaffold. Minimal modifications were introduced to the original peptide by incorporating either one aromatic hydrophobic residue (W) or one polar positively charged residue (R) while maintaining the sequential W/R arrangement. Additionally, we introduced an "intermediate" substitution by incorporating 2,5-diketopiperazine (DKP), possessing both aromatic and polar properties, into the macrocycle [W4R4] between the W and R residues. Notably, this study marked the first synthesis and evaluation of the [W4R4(DKP)] peptide. Structural, dynamic, hydrophobic, and membrane-binding properties of four cyclic peptides ([W4R4], [W5R4], [W4R5], [W4R4(DKP)]) were explored using molecular dynamics simulations within a DOPC/DOPG lipid bilayer that mimics the bacterial membrane. The results obtained revealed distinct SAR profiles for all peptides, enabling the establishment of correlations between their antimicrobial activity and structural/dynamic parameters. These parameters included the degree of conformational plasticity, the depth of immersion into the bi-layer, and the population of the membrane binding mode characterized by the embedding of the hydrophobic peptide pattern into the acyl chain region of lipids. In particular, the peptide [W4R5] exhibited an optimal "activity/binding to the bacterial membrane" pattern. This work highlights the significance of our multidisciplinary approach in efficiently deciphering finely regulated SAR profiles for a series of homologous peptides with diverse activities. Furthermore, this research provides a solid foundation for the rational design of novel antimicrobial peptides.

This research, which focuses on wave energy generating technology, suggests a brand-new oscillating float-type wave energy conversion system that is appropriate for the offshore wave environment. To accurately model the device, a three-dimensional viscous numerical pool is created based on STAR-CCM+. The array-type power generation device is numerically simulated using theoretical analysis and numerical simulation, and the wave energy power generation device is arranged as double floats in the front and rear rows, representing triangular array type and rectangular array type, respectively. The triangular array type is a superior layout and can make greater use of marine resources, according to this paper's analysis of the hydrodynamic and power generation impacts of the three array types. The findings are meant to serve as a guide for engineering practice.

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

In an era characterized by the ever-shifting landscapes of the digital realm, this paper intricately examines the interplay between digital culture, cultural dynamics, and beliefs in academia. Utilizing insights from cutting-edge language models, the study uncovers nuanced cultural expressions among Arts and Sciences students navigating the digital domain. Employing qualitative methods including interviews, observations, in-depth literature reviews, and thematic analysis, findings highlight digital interactions' transformative impact on cultural narratives and the potential of digital ethnography as a lens for understanding intricate cultural phenomena. This research enriches digital ethnography and cultural dynamics, offering fresh perspectives on the symbiotic relationship between digital culture and traditional beliefs, underscored by data from a maximum purposeful sampling of thirty (30) participants. Overall, this exploration emphasizes digital culture's dynamic role in shaping and reflecting cultural convictions, contributing to the understanding of cultural dynamics and evolving digital ethnography in the academic landscape.

An axial wind turbine's performance is analyzed numerically using geometrical and operational parameters. The performance of an axial wind turbine is simulated using three-dimensional computational fluid dynamics (CFD) and compared with experimental data, which confirms the validity of the assumptions and method used. A study of the effects of air in clean and sand particlesy conditions is then conducted. A study was also conducted on mechanical power and the impact of the blade tip on the extension of the vortex. It has been found that different sand particle sizes have a significant impact on wind performance numerically from 0.1 to 0.9, and the results indicate that mechanical power and thrust increase as wind velocity increases, but larger sand particle sizes reduce power, thrust, and torque as wind velocity increases. The turbulence intensity causes the pressure distribution on the walls to be irregular, thereby increasing mechanical power and propulsion force. Moreover, as the wind velocity increases, the tip speed ratio increases and the vortexes are subsequently extended.

The United Nations Organization in its agenda for 2023 approved Health and Well-being as one of the objectives of sustainable development, in this sense, Higher Education Insti-tutions contribute with interventions to improve each human process that generates a healthy life. In Latin America as well as in European countries, studies have been con-ducted to observe psychological well-being at this stage of life. The present study analyzes in a longitudinal way the psychological well-being in three times in people who attend group dynamics programs. The sample is 668 participants, with an age range between 65 and 80 years. The sample has been distributed in two analysis groups controlling for gender and age: group 1 (with group dynamics) and group 2 (without group dynamics). The Spanish adaptation of Ryff's (2006) Psychological Well-being scale α= 0.87 was ap-plied to both groups. The scale is composed of six dimensions of psychological well-being (self-acceptance, positive relationships, autonomy, mastery of the environment, purpose in life and personal growth). Statistical analyses showed significant differences between the two groups: greater psychological well-being and differences in the dimensions of positive relationships and personal growth in group 1. In addition, logistic regression analysis was carried out to test the predictive capacity of psychological well-being by the existence or not of group dynamics, with significant results in several dimensions. With the results obtained, we can conclude that group dynamics have a relevant role in con-tributing to the development of better levels of psychological well-being of the elderly with longitudinal increase in time. Future studies should be aimed at evaluating the value of group dynamics in the way of successful aging.

Water scarcity is a worldwide concern, considering that water is a limited resource and essential for life. In Brazil, approximately 30% of its population lives in one of the areas that most suffer from lack of water, the semi-arid region covering about 20% of the country's territorial extension. The lack of water, mainly in the northeast of the country, has been a problem for years, where people who live in this territory have been suffering for months from the lack of water and the poor distribution of the resource, which increases the degree of inequality between the regions of the country. The research aims to show the effect of the hydrological cycle on the quality of vegetation and how such processing can end up affecting people's lives and the environment. The municipality of Floresta is within the scope of sub-basin 73, the territory is part of the municipalities benefited from the PISF- São Francisco River integration project works, and the study has raised discussion on the part of the scientific community regarding the effectiveness of the population project and the possible risks caused to the environment. This study carried out a temporal analysis, 1961-2021, to investigate water availability and how the hydrological system can affect society, raising the degree of its importance for a better quality of life and consequently reducing hydric inequalities. It was also evaluated how climate changes can interfere with these environmental changes and the quality of life at the local scale. The hydrological model system used to assess water availability was the Pernambuco Hydrological Response Units SUPer-System. In addition, this system helped to understand the changes that occurred in the studied sub-basin. Yet was used UAV-Unmanned Aerial Vehicles to view relationship between lives in house and environment conditions. The study can obtain accurate and necessary information to understand the dynamics of the hydrological system and the possible changes of social hydric inequalities. Thus, it is concluded that climate change will have different impacts on small scales and lives conditions due to different characteristic's environment. It is very important to carry out studies on a detailed scale to provide better public policies for mitigating the effects of climate change on people's lives.

Using LSMS-ISA panel data, we analyzed determinants of diversification into Rural Non-Farm Enterprises (RNFEs) and dynamics of the sector by studying the transition between farming and both low- and high-return RNFEs. We found that diversification into RNFE is determined by household characteristics mainly age and gender of the household head, whereas initial capital endowments such as assets, human capital, land and livestock significantly affect level of participation than entry into RNFE. Furthermore, analysing dynamics of RNFE separately for the youth and matured households, our study finds that continuous participation in RNFE is higher among the youth than among matured households. Similarly, initial capital endowments mainly educational level and access to credit are important factors for the youth to transit to high return RNFE, implying that entrepreneurial skills development and access to finance that enhance investments and gradual accumulation of capital are vital for the youth to benefit from RNFEs. Moreover, shocks that affect agricultural productivity are significant in increasing the probability of transition out of high-return RNFE signifying the need for social protection measures to ensure growth of RNFEs.

This study examines the geopolitical dynamics of water conflicts in Central Asia, with a specific focus on Uzbekistan and its neighbors. Drawing upon a mixed methods approach within the framework of political geography, the research investigates the interactions among regional nations and the implications of population growth, agricultural industrialization, and economic competition, which heavily rely on shared irrigation systems and watersheds. The study establishes clear research objectives aimed at evaluating the water crisis in the region, addressing challenges in water management, and analyzing contentious issues. By uncovering historical and contemporary factors influencing water conflicts, regional power dynamics, and the complexities of water governance, the study highlights the potential for conflict, regional instability, and disruptions to peace resulting from population growth and economic competition within shared watersheds. The study concludes by providing recommendations to enhance regional cooperation, promote sustainable water management, and foster peacebuilding efforts. These recommendations draw on “soft power theory” and advocate for collaborative approaches. The findings of this research offer valuable insights for policymakers, researchers, and stakeholders involved in water management and regional cooperation amid evolving geopolitical challenges. By contributing to informed decision-making and promoting strategies for sustainable development in the region, this study aims to support efforts toward effective water resource management and long-term stability in Central Asia. The implications of this research extend beyond the immediate region, serving as a reference for other areas facing similar water-related conflicts and providing a foundation for future studies in the field of geography.

Equine metabolic syndrome (EMS) is a major health threat in veterinary endocrinology medicine worldwide, and there is growing interest in utilizing molecular agents for modulation of hepatocyte function for potential clinical applications with recent studies showing promising results in the inhibition of PTP1B on adipose-derived stromal cells. In this study, we investigated the effects of MSI-1436 on equine hepatic progenitor cells (HPCs) in terms of their proliferative activity, glucose uptake, and mitochondrial morphogenesis under lipotoxic condition. Our study found that MSI-1436 promotes the entry of HPCs in the cell cycle and rescues them from palmitate-induced apoptosis by regulating mitochondrial dynamics and biogenesis. MSI-1436 also increases glucose uptake and protects HPCs from palmitate-induced stress by reorganizing the morphological architecture of the cells. Additionally, our findings suggest that MSI-1436 enhances the 2-NBDG internalization by increasing the expression of SIRT1, which is associated with liver insulin sensitivity, and promotes mitochondrial dynamics by modulating their number and morphotype through PINK1, MFN1, and MFN2 increased expression. Our study provides evidence that MSI-1436 has a positive impact on equine hepatic progenitor cells, indicating its potential therapeutic value in the treatment of EMS and insulin dysregulation.

This study explores the geopolitical dynamics of water conflicts in Central Asia, focusing on Uzbekistan and its neighboring countries. Using a mixed methods approach within the framework of political geography, the research analyzes interactions among regional countries and the implications of population growth, agricultural industrialization, and economic competition, which heavily rely on shared irrigation systems and watersheds. It establishes research objectives, evaluates the water crisis, addresses challenges in water management, and examines contentious issues like hydropower, resource hegemony, and ethnic conflict. Also, the study uncovers historical and contemporary factors influencing water conflicts, regional power dynamics, and the complexities of water governance. The findings highlight the potential for conflict, regional instability, and disruptions to peace resulting from population growth and economic competition within shared watersheds. The study concludes with recommendations to enhance regional cooperation, sustainable water management, and peacebuilding, drawing on soft power theory and advocating for collaborative approaches. This research provides valuable insights for policymakers, researchers, and stakeholders involved in water management and regional cooperation amid evolving geopolitical challenges, contributing to informed decision-making, and promoting strategies for sustainable development in the region.

Neuromorphic computing, reconfigurable optical metamaterials operational over a wide spectral range, holographic and nonvolatile displays of extremely high resolution, integrated smart photonics and many other applications need phase-change materials (PCMs) of the next generation with better energy efficiency, wider temperature and spectral range for reliable operation compared to current flagship PCMs as Ge2Sb2Te5 or doped Sb2Te. Gallium tellurides are promising candidates to achieve the necessary requirements because of higher melting and crystallization temperatures, combined with a low switching power and fast switching rate. At the same time, Ga2Te3 and non-stoichiometric alloys appear to be atypical PCMs, characterized by regular tetrahedral structure and the absence of metavalent bonding. The sp3 gallium hybridization in cubic and amorphous Ga2Te3 is also different from conventional p-bonding in flagship PCMs, raising a question of the phase-change mechanism. Besides, gallium tellurides exhibit a number of unexpected and highly unusual phenomena as nanotectonic compression or viscosity anomaly just above melting. Using high-energy X-ray diffraction, supported by first-principles simulations, we will unravel the atomic structure of amorphous Ga2Te5 PLD films, compare it with the crystal structure of tetragonal gallium pentatelluride, and investigate electrical, optical and thermal properties of these two materials to estimate their potential for memory applications as well as for other fields.

The β-amyloid cleaving enzyme 1 (BACE1) is regarded as an important target of drug design toward treatment of Alzheimer's disease (AD). In this study, three separate molecular dynamics (MD) simulations and calculations of binding free energies were carried out to comparatively probe identification mechanism of BACE1 on three inhibitors 60W, 954 and 60X. The analyses on MD trajectories indicate that the presence of three inhibitors influences structural stability, flexibility and internal dynamics of BACE1. Binding free energies calculated by using solvated interaction energy (SIE) and molecular mechanics generalized Born surface area (MM-GBSA) methods reveal that the hydrophobic interactions provide decisive forces for inhibitor-BACE1 binding. The calculations of residue-based free energy decomposition suggest that the sidechains of residues L91, D93, S96, V130, Q134, W137, F169 and I179 play key roles in inhibitor-BACE1 binding, which provides a direction for future drug design toward treatment of AD.

The use of carbon nanotubes to improve the mechanical properties of polymers is one of the promising directions in materials science. The addition of single-walled carbon nanotubes (SWCNT) to a polymer results in significant improvement of mechanical, electrical, optical, and structural properties. However, the addition of SWCNTs does not always improve the polymer properties. Also, when a certain content of SWCNTs is exceeded, the mechanical properties of the nanocomposite are getting worse. This article reports the results of computer simulations for predicting the mechanical properties of polymer/single-walled carbon nanotube nanocomposites. The efficiency of reinforcing polymer composites is considered depending on the concentration of carbon nanotubes in the polymer matrix, their size and structure. The elastic moduli of the nanocomposites were predicted using computer simulations for unit cell tension (0.1%). General trends in the mechanical properties of composites with polypropylene, poly (ethyl methacrylate), polystyrene matrices and SWCNTs are shown.

We propose Reduced Collatz Conjecture that is equivalent to Collatz Conjecture, which states that every positive integer can return to an integer less than it, instead of 1. Reduced Collatz Conjecture should be easier because some properties are presented in reduced dynamics, rather than in original dynamics (e.g., ratio and period). Reduced dynamics is a computation sequence from starting integer to the first integer less than it, and original dynamics is a computation sequence from starting integer to 1. Reduced dynamics is a component of original dynamics. We denote dynamics of x as a sequence of either computations in terms of ``I'' that represents (3*x+1)/2 and ``O'' that represents x/2. Here 3*x+1 and x/2 are combined together, because 3*x+1 is always even and followed by x/2. We formally prove that all positive integers are partitioned into two halves and either presents ``I'' or ``O'' in next ongoing computation. More specifically, (1) if any positive integer x that is i module $2^t$ (i is an odd integer) is given, then the first t computations (each one is either ``I'' or ``O'' corresponding to whether current integer is odd or even) will be identical with that of i. (2) If current integer after t computations (in terms of ``I'' or ``O'') is less than x, then reduced dynamics of x is available. Otherwise, the residue class of x (namely, i module $2^t$) can be partitioned into two halves (namely, i module $2^{t+1}$ and $i+2^t$ module $2^{t+1}$), and either half presents ``I'' or ``O'' in intermediately forthcoming (t+1)-th computation.

The higher-order interactions in complex systems are gaining attention. Extending the classic bounded confidence model where an agent’s opinion update is the average opinion of its peers, this paper proposes a higher-order version of the bounded confidence model. Each agent organizes a group opinion discussion among its peers. Then, the discussion’s result influences all participants’ opinions. Since an agent is also the peer of its peers, the agent actually participates in multiple group discussions. We assume the agent’s opinion update is the average over multiple group discussions. The opinion dynamics rules can be arbitrary in each discussion. In this work, we experiment with two discussion rules: centralized and decentralized. We show that the centralized rule is equivalent to the classic bounded confidence model. The decentralized rule, however, can promote opinion consensus. In need of modeling specific real-life scenarios, the higher-order bounded confidence is convenient to combine with other higher-order dynamics, from the contagion process to evolutionary dynamics.

We study the deterministic dynamics of N point particles moving at constant speed in a 2D table made of two polygonal urns connected by an active rectangular channel, which applies a feedback-control on the particles, inverting the horizontal component of their velocities, when their number in the channel exceeds a fixed threshold. Such a bounce--back mechanism is non-dissipative: it preserves volumes in phase space. An additional passive channel closes the billiard table forming a circuit in which a stationary current may flow. Under specific constraints on the geometry and on the initial conditions, the large N limit allows nonequilibrium phase transitions between homogeneous and inhomogeneous phases. The role of ergodicity in making a probabilistic theory applicable is discussed both for rational and irrational urns. The theoretical predictions are compared with the numerical simulation results. Connections with the dynamics of feedback-controlled biological systems are highlighted.

Road vehicles are a large contributor to Nitrogen Oxides (NOx) pollution. The routine road-side monitoring stations, however, may underrepresent the severity of personal exposure in urban areas, because long-term average readings cannot capture the effects of momentary, high peaks of air pollution. While numerical modelling tools historically have been used to propose an improved distribution of monitoring stations, ultra-high resolution Computational Fluid Dynamics models can further assist the relevant stakeholders in understanding the important details of pollutant dispersion and exposure at local level. This study deploys a 10 cm-resolution CFD model to evaluate actual high peaks of personal exposure to NOx from traffic, by tracking the gases emitted from the tailpipe of moving vehicles being dispersed towards the roadside. The investigation shows that a set of four Euro 5-rated diesel vehicles travelling at constant speed may generate momentary road-side concentrations of NOx as high as 1.25 mg/m3, with 25% expected increase for doubling the number of vehicles and approximately 50% reduction when considering Euro 6-rated vehicles. The paper demonstrates how the numerical tool can be used to identify the impact of measures to reduce personal exposure, such as protective urban furniture, as traffic patterns and environmental conditions change.

The Brazilian livestock is predominantly extensive, with approximately 90% of the production being sustained on pasture, which occupies around 20% of the territory. In the current climate change scenario and where cropland is becoming a limited resource, there is a growing need for a more efficient land use and occupation. It is estimated that more than half of the Brazilian pastures have some level of degradation; however there is still no mapping of the quality of pastures on a national scale. In this study, we mapped and evaluated the spatio-temporal dynamics of pasture quality in Brazil, between 2010 and 2018, considering three classes of degradation: Absent (D0), Intermediate (D1), and Severe (D2). There was no variation in the total area occupied by pastures in the evaluated period, in spite of the accentuated spatial dynamics, with a retraction in the center-south and expansion to the north, over areas of ​​native vegetation. The percentage of non-degraded pastures increased ~12%, due to the recovery of degraded areas and the emergence of new pasture areas as a result of the prevailing spatial dynamics. However, about 44 Mha of the pasture area is currently severely degraded. The dynamics in pasture quality were not homogeneous in property size classes. We observed that in the approximately 2.68 million properties with livestock activity, the proportion with quality gains was twice as low in small properties compared to large ones, and the proportion with losses was three times greater, showing an increase in inequality between properties with more and less resources (large and small, respectively). The areas occupied by pastures in Brazil present an unique opportunity to increase livestock production and make available areas for agriculture, without the need for new deforestation in the coming decades.

Complex colloidal fluids, depending on particulates’ shapes and packing fractions, may have a wide range of shear thinning and thickening behaviors. A particular interesting way to transition between different types of such behavior is by infusing functional complex particles that can be manufactured using modern techicques such as 3D printing. In this paper, we display 2D molecular dynamics simulations of such fluids with infused star-shaped functional particles, with variable leg length and number of legs, as they are infused in a non-interacting, coarse-grained fluid. We vary the packing fraction (ϕ) of the system, and for each different system we apply shear with various strain rate that turns the fluid into a jammed state and rise the apparent viscosity of fluid. We demonstrate the dependence of viscosity with the particles’ packing fraction. We show the role of shape and design dependence of the functional particles towards the transition to a shear thickening fluid .

Overexpression of BRF2, a selective subunit of RNA polymerase III, has been shown to be crucial in the development of several types of cancers, including breast cancer and lung squamous cell carcinoma . Predominately, BRF2 acts as a central redox-sensing transcription factor (TF) and is involved in rescuing oxidative stress (OS) -induced apoptosis. Here, we showed a novel link between BRF2 and DNA damage response. Due to the lack of BRF2 specific inhibitors, through virtual and molecular dynamics screening, we identified potential drug candidates that interfere with BRF2-TATA-binding Protein (TBP)-DNA complex interactions based on binding energy, intermolecular, and torsional energy parameters. We experimentally tested Bexarotene as a potential BRF2 inhibitor. We found that Bexarotene (Bex) treatment resulted in a dramatic decline in oxidative stress (Tert-butylhydroquinone (tBHQ))-induced levels of BRF2 and consequently, lead to a decrease in cellular proliferation of cancer cells which may in part be due to drug pretreatment induced reduction of ROS generated by the oxidizing agent. Our data thus, provide the first experimental evidence that BRF2 is a novel player in DNA damage response pathway and Bexarotene can be used as a potential inhibitor to treat cancers with the specific elevation of oxidative stress.

Mitochondria are essential to cell homeostasis, and alterations in mitochondrial distribution, segregation or turnover have been linked to complex pathologies such as neurodegenerative diseases or cancer. Understanding how these functions are coordinated in specific cell types is a major challenge to discover how mitochondria globally shape cell functionality. In this review, we will first describe how mitochondrial transport and dynamics are regulated throughout the cell cycle in yeast and in mammals. Second, we will explore the functional consequences of mitochondrial transport and partitioning on cell proliferation, fate acquisition, stemness, and on the way cells adapt their metabolism. Last, we will focus on how mitochondrial clearance programs represent a further layer of complexity for cell differentiation, or in the maintenance of stemness. Defining how mitochondrial transport, dynamics and clearance are mutually orchestrated in specific cell types may help our understanding of how cells can transition from a physiological to a pathological state.

When dealing with galactic dynamics, or more specifically, with galactic rotation curves, one basic assumption is always taken: the frame of reference relative to which the rotational velocities are given is assumed to be inertial. In other words, fictitious forces are assumed to vanish relative to the observational frame of a given galaxy. It might be interesting, however, to explore the outcomes of dropping that assumption; that is, to search for signatures of non-inertial behavior in the observed data. In this work, we show that the very discrepancy in galaxy rotation curves could be attributed to non-inertial effects. We derive a model for spiral galaxies that takes into account the possible influence of fictitious forces and find that the additional terms in the new model, due to fictitious forces, closely resemble dark halo profiles. Following this result, we apply the new model to a wide sample of galaxies, spanning a large range of luminosities and radii. It turns out that the new model accurately reproduces the structures of the rotation curves and provides very good fittings to the data.

The PI3K/mTOR signalling pathway plays a central role in the governing of cell growth, survival and metabolism. As such, it must integrate and decode information from both external and internal sources to guide efficient decision-making by the cell. To facilitate this, the pathway have evolved an intricate web of complex regulatory mechanisms and elaborate crosstalk with neighbouring signalling pathways, making it a highly non-linear system. Here, we describe the mechanistic biological details that underpin these regulatory mechanisms, covering a multitude of negative and positive feedback loops, feed-forward loops, competing protein interactions, and crosstalk with major signalling pathways. Further, we highlight the non-linear and dynamic network behaviours that arise from these regulations, uncovered through both computational and experimental studies. Given the pivotal role of the PI3K/mTOR network in cellular homeostasis and its frequent dysregulation in pathologies including cancer and diabetes, a coherent and systems-level understanding of the complex regulation and consequential dynamic signalling behaviours within this network is imperative for advancing biology and development of new therapeutic approaches.

To sample from complex, high-dimensional distributions, one may choose algorithms based on the Hybrid Monte Carlo (HMC) method. HMC-based algorithms generate nonlocal moves alleviating diffusive behavior. Here, I build on an already defined HMC framework, Hybrid Monte Carlo on Hilbert spaces [A. Beskos, F.J. Pinski, J.-M. Sanz-Serna and A.M. Stuart, Stoch. Proc. Applic. 121, 2201 - 2230 (2011); doi:10.1016/j.spa.2011.06.003] that provides finite-dimensional approximations of measures π which have density with respect to a Gaussian measure on an infinite-dimensional Hilbert (path) space. In all HMC algorithms, one has some freedom to choose the mass operator. The novel feature of the algorithm described in this article lies in the choice of this operator. This new choice defines a Markov Chain Monte Carlo (MCMC) method which is well defined on the Hilbert space itself. As before, the algorithm described herein uses an enlarged phase space Π having the target π as a marginal, together with a Hamiltonian flow that preserves Π. In the previous method, the phase space π was augmented with Brownian bridges. With the new choice for the mass operator, π is augmented with Ornstein-Uhlenbeck (OU) bridges. The covariance of Brownian bridges grows with its length, which has negative effects on the Metropolis-Hasting acceptance rate. This contrasts with the covariance of OU bridges which is independent of the path length. The ingredients of the new algorithm include the definition of the mass operator, the equations for the Hamiltonian flow, the (approximate) numerical integration of the evolution equations, and finally the Metropolis-Hastings acceptance rule. Taken together, these constitute a robust method for sampling the target distribution in an almost dimension-free manner. The behavior of this novel algorithm is demonstrated by computer experiments for a particle moving in two dimensions, between two free-energy basins separated by an entropic barrier.

The diffusion process of water molecules within a polyetherimide (PEI) glassy matrix has been analyzed by combining the experimental analysis of water sorption kinetics performed by FTIR spectroscopy with theoretical information gathered from Molecular Dynamics simulations and with the expression of water chemical potential provided by a non-equilibrium lattice fluid model able to describe the thermodynamics of glassy polymers. This approach allowed to construct a convincing description of the diffusion mechanism of water in PEI providing molecular details of the process related to the effects of the cross- and self-hydrogen bondings established in the system on the dynamics of water mass transport.

In the present study, we compare energy transition scenarios from a new set of Integrated Assessment Models, the suite of MEDEAS models, based on a systems dynamic modelling approach, with scenarios from two already well know structurally and conceptually different Integrated Assessment Models, the Integrated MARKAL-EFOM System (TIMES) and the Long-range Energy Alternatives Planning system (LEAP). The investigation was carried out to cross-compare and benchmark the response of MEDEAS models with TIMES and LEAP in depicting the energy transition in two different countries, Austria and Bulgaria. The preliminary results show a good agreement across all the models in representing scenarios projecting historical trends, while a major discrepancy is detectable when the rate of implementation of renewable energy is forced to increase to achieve energy system decarbonization. The discrepancy is mainly traceable to the differences in the models’ conception and structures rather than in a real mismatch in representing the same scenarios. The present study is put forward as a guideline for validating new modelling approaches that link energy policy decision tools to the global biophysical and socioeconomic constraints.

Adhesion systems are very important in robots for infrastructure inspection (especially in vertical walls). They present the challenge of optimizing the ratio vacuum/power consumption in battery-powered robots. In this paper a CFD (Computer Fluid Dynamics) modelling and optimization process of a robot adhesion system is carried out to determine the best performing configuration in terms of vacuum and power consumption. Analytical and numerical models were developed to predict the behaviour of the system for different configurations. The models were validated, using test rig measurements, by calibrating an arbitrary defined inlet height that simulates the leakage flow. Then, different geometric parameters were varied to determine the best performing configuration based on the vacuum/power consumption ratio value. The model presented in the paper was capable of predicting the behaviour of the system for different configurations, with a margin of error of 15% for the vacuum prediction and a 25% for the motor power calculation. Finally, the model was used to optimize parameters of the system, like the number of blades of the impeller. The adhesion system was conceived for the modular autonomous climbing legged robot ROMERIN.

The discovery of a growing number of exoplanets and even extrasolar systems supports the scientific consensus that it is possible to find other signs of life in the universe. The present work proposes for the first time, an explicit mechanism inspired by the dynamics of biological dispersion, widely used in ecology and epidemiology, to study the dispersion of biogenic units, interpreted as complex organic molecules, between rocky or water exoplanets (habitats) located inside star clusters. The results of the dynamic simulation suggest that for clusters with populations lower than 4 M+/ly³ it is not possible to obtain biogenic worlds after 5 Gyr. Above this population size, biogenic dispersion seems to follow a power law, the larger the density of worlds lesser will be the impact rate (β ) value to obtain at least one viable biogenic Carrier habitat after 5 Gyr. Finally, when we investigate scenarios by varying β, a well-defined set of density intervals can be defined in accordance to its characteristic β value, suggesting that biogenic dispersion has a behavior of “minimal infective dose” of “minimal biogenic effective” events by interval i.e. once this dose has been achieved, doesn’t matter if additional biogenic impact events occur on the habitat.

Finding the proper entropy functional associated with the inelastic Boltzmann equation for a granular gas is a yet unsolved challenge. The original H-theorem hypotheses do not fit here and the H-functional presents some additional measure problems that are solved by the Kullback–Leibler divergence (KLD) of a reference velocity distribution function from the actual distribution. The right choice of the reference distribution in the KLD is crucial for the latter to qualify or not as a Lyapunov functional, the “homogeneous cooling state” (HCS) distribution of the freely cooling system being a potential candidate. Due to the lack of a formal proof, the aim of this work is to support this conjecture aided by molecular dynamics simulations of inelastic hard disks and spheres in a wide range of values for the coefficient of restitution (α). Our results reject the Maxwellian distribution as a possible reference, whereas reinforce the HCS one. Moreover, the KLD is used to measure the amount of information lost on using the former rather than the latter, and reveals a nonmonotonic dependence with α. Additionally, a Maxwell-demon-like velocity-inversion experiment highlights the microscopic irreversibility of the granular gas dynamics.

This paper revisits a classic problem in physics - Hertz elastic dynamics of two colliding elastic spheres. This study obtains impact period in terms of hypergeometric function and successfully combines Deresiewicz's three segmental solutions into one single solution. Our numerical investigation confirms that Deresiewicz's inversion is a good approximation. As an essential part of this study, a general Maple code is provided.

Tissues of the brain, especially white matter, are extremely heterogeneous - with constitutive response varying spatially. In this paper, we implement a high-resolution Finite Element (FE) head model where heterogeneities of white matter structures are introduced through Magnetic Resonance Elastography (MRE) experiments. Displacement of white matter under shear wave excitation is captured and the material properties determined though an inversion algorithm are directly used in the FE model. This approach is found to improve model predictions when compared to experimental results. In the first place, responses in the cerebrum near stiff structures such as the corpus callosum and corona radiata are markedly different compared with a homogenized material model. Additionally, the heterogeneities introduce additional attenuation of the shear wave due to wave scattering within the cerebrum.

Among the best-known capillarity phenomena is a capillary rise, the understanding of which is essential in fluidics. Some capillary flows rise monotonically whereas others oscillate, but until now no criteria have been formulated for this scenario. In this paper, the Levine's capillary rise modelling is computed numerically, then the critical radius of the capillary tube is formulated by using the dimensional method and data fitting for identification of exponent index. The phase space diagram of capillary velocity versus height is obtained for the first time and shows that the phase transition from oscillating to monotonic rising happens when the phase trajectory decreases exponentially to somewhere other than the "attractor." Two general Maple codes of the problem are provided as an essential part of this paper.

One of the biggest queries in cognitive sciences is the emergence of consciousness from matter. Modern neurobiological theories of consciousness propose that conscious experience is the result of interactions between large-scale neuronal networks in the brain, traditionally described within the realm of classical physics. Here, we propose a generalized connectionist framework in which the emergence of “conscious networks” is not exclusive of large brain areas, but can be identified in sub-cellular networks exhibiting non-trivial quantum phenomena. The essential feature of such networks is the existence of strong correlations in the system (classical or quantum coherence) and the presence of an optimal point at which the system’s complexity is maximized, expressed either by maximization of the information content in large scale functional networks or by achieving optimal efficiency through the quantum Goldilock effect.

This study developed a system dynamics model to understand the spread of coronavirus disease (COVID-19) in Japan. The model is built on the generic SEIR (Susceptible, Exposed, Infected, and Recovered) framework adopted by Ghaffarzadegan and Rahmandad (2020) to build a system dynamics model for the spread of COVID-19 in Iran. Japan seems to be successful in containing the spread compared with other countries, and its first peak has passed. However, because this also leaves a large population still susceptible to the virus, it could cause a second and potentially higher peak of infection after the state of emergency aimed at reducing contact rate is lifted. As the government has proposed the “New Lifestyle,” it is critical to behave cautiously so as not to be infected. While the model focuses on the SEIR structure, the reflection of other sub-structures such as economy and hospital capacity that have tradeoffs with reducing contact rate should be beneficial. However, before extending the model, it is also critical to conduct estimates using confidence intervals rather than point estimates to better reflect uncertainties.

Persistent, non-explosive passive degassing is a common characteristic of active volcanoes. Distinct periodic components in measurable parameters of gas release have been widely identified over timescales ranging from seconds to months. The development and implementation of high temporal resolution gas measurement techniques now enables the robust quantification of high frequency processes operating on timescales comparable to those detectable in geophysical datasets. This review presents an overview of the current state of understanding regarding periodic volcanic degassing, and evaluates the methods available for detecting periodicity, e.g., autocorrelation, variations of the Fast Fourier Transform (FFT), and the continuous wavelet transform (CWT). Periodicities in volcanic degassing from published studies are summarised and statistically analysed, together with analyses of literature-derived datasets where periodicity had not previously been investigated. Finally, an overview of current knowledge on drivers of periodicity is presented and discussed in the framework of four main generating categories, including: (1) non-volcanic (e.g., atmospheric or tidally generated); (2) gas-driven, shallow conduit processes; (3) magma movement, intermediate to shallow storage zone; and (4) deep magmatic processes.

The establishment and spread of exotic species is a contemporary major concern. Alien species may become invasive in their new habitat, leading to both/either environmental and/or economic impacts. I briefly reviewed the literature in the last decade about the relationship of exotic species and native communities. I identified that professionals usually approach the subject in two main points of view: (1) researchers tend to point out the impacts of alien species on entire communities, evaluating if the relationship is positive, negative or neutral; (2) they focus on the eco-evolutionary processes involved in the introductions, the dynamics of invasion, and individual study cases. When evaluating the response of introductions to entire communities, evidence seems to be ambiguous and may support positive, negative or neutral relationship, especially depending on the scale approached. The unique eco-evolutionary pathways of each introduction may be a great shortcoming in the searching for generalities. On the other hand, advances have been made in understanding the dynamics of invasion on different lineages through a more selective/individualized approach. I suggest that the dynamics of invasion might be studied through a perspective in which different eco-evolutionary processes, levels of organization (from gene to entire communities), the history of the organism(s) and time are taken into account. Individual cases might be compared in attempt to understand how the relationship exotic and native works and in the search for generalities.

Background: Selectively targeting dopamine receptors has been a persistent challenge in the last years for the development of new treatments to combat the large variety of diseases evolving these receptors. Although, several drugs have been successfully brought to market, the subtype-specific binding mode on a molecular basis has not been fully elucidated. Methods: Homology modeling and molecular dynamics were applied to construct robust conformational models of all dopamine receptor subtypes (D1-like and D2-like receptors). Fifteen structurally diverse ligands were docked to these models. Contacts at the binding pocket were fully described in order to reveal new structural findings responsible for DR sub-type specificity. Results: We showed that the number of conformations for a receptor:ligand complex was associated to unspecific interactions > 2.5 Å and hydrophobic contacts, while the decoys binding energy was influenced by specific electrostatic interactions. Known residues such as 3.32Asp, the serine microdomain and the aromatic microdomain were found interacting in a variety of modes (HB, SB, π-stacking). Purposed TM2-TM3-TM7 microdomain was found to form a hydrophobic network involving Orthosteric Binding Pocket (OBP) and Secondary Binding Pocket (SBP). T-stacking interactions revealed as especially relevant for some large ligands such as apomorphine, risperidone or aripiprazole. Conclusions: This in silico approach was successful in showing known receptor-ligand interactions as well as in determining unique combinations of interactions, key for the design of more specific ligands.

This paper aims to show that sustainable behavior by firms may be impaired by regulatory restrictions. We challenge the assumption that regulation aimed at curbing greenhouse gas emissions (GHG) on the form of a target to meet the Country’s GHG emissions commitments will promote sustainable corporations. We argue that, in fact, such regulation may impair sustainability practices because it creates unintended consequences. This paper tackles the efficiency of the institutional framework chosen through the lenses of the analytical themes of fit, scale and interplay, then we use a systems dynamic approach to represent how regulation in the arenas of energy efficiency and GHG emissions reduction may withhold competitive business outcomes and corporate sustainability schemes. We exemplify and simulate a single regulation scheme and found that as a result of the institutional scheme chosen, the system is dominated by negative feedback processes resulting in lesser outcomes that would be better tackled by firms not being subject to the restrictions imposed by the regulation.

This work aims to investigate the effect of Pt concentration on crystal growth mechanism of Platinum-Palladium (Pt-Pd) binary alloy system during the annealing process starting from amorphous phase until some definite temperatures. The calculations have been performed by using molecular dynamic (MD) simulations. Interatomic interactions are described by on Sutton-Chen type Embedded Atom Potential Energy function. In order to understand the main structural properties at the stable and unstable phases, changes in RDF curves versus time have been analysed for different annealing temperatures. Crystalline type bonded pairs have been determined using MD calculations which is required for the computation of Avrami coefficients and for understanding crystal growth mechanism. The results demonstrate that the increase in concentration of Pt during annealing leads to migration of atoms in the crystal lattice points, elimination of dislocations and formation of perfect crystal structure.

Remanufacturing is a viable option to extend the useful life of an end-of-use product or its parts, ensuring sustainable competitive advantages under the current global economic climate. Challenges typical to remanufacturing still persist, despite its many benefits. According to the European Remanufacturing Network a key challenge is lack of accurate, timely and consistent product knowledge as highlighted in a 2015 survey of 188 European remanufacturers. With more data being produced by electric and hybrid vehicles, this adds to the information complexity challenge already experienced in remanufacturing. Therefore, it is difficult to implement real-time and accurate remanufacturing for the shop floor; there are no papers that focus on this within an electric and hybrid vehicle environment. To address this problem this paper attempts to (1) identify the required parameters/ variables needed for fuel cell remanufacturing by means of interviews (2) rank the variables by Pareto analysis (3) develop a casual loop diagram for the identified parameters/ variables to visualise its impact on remanufacturing (4) model a simple stock and flow diagram to simulate and understand data and information-driven schemes in remanufacturing.

Micro-pollutants such as 17β-Estradiol (E2) have been detected in different water resources and their negative effects on the environment and organisms have been observed. Aptamers are established as a possible detection tool, but the underlying ligand binding is largely unexplored. In this study, a previously described 35-mer E2-specific aptamer was used to analyse the binding characteristics between E2 and the aptamer with a MD simulation in an aqueous medium. Because there is no 3D structure information available for this aptamer, it was modeled using coarse-grained modeling method. The E2 ligand was positioned inside a potential binding area of the predicted aptamer structure, the complex was used for an 25 ns MD simulation, and the interactions were examined for each time step. We identified E2-specific bases within the interior loop of the aptamer and also demonstrated the influence of frequently underestimated water-mediated hydrogen bonds. The study contributes to the understanding of the behavior of ligands binding with aptamer structure in an aqueous solution. The developed workflow allows generating and examining further appealing ligand-aptamer complexes.

We consider a random dynamical system arising in a model of associative memory. This system can be seen as a small (stochastic and deterministic) perturbation of a determinstic system having two weak attractors which are destroyed after the perturbation. We show, with a computer aided proof, that the system has a kind of chaotic itineracy. Typical orbits are globally chaotic, while they spend relatively long time visiting attractor's ruins.

In this paper, the nanoscale dissipative mechanisms of a Cu pad in a Ball Grid Array (BGA) packaging structure during isothermal ageing and uniaxial tension were investigated by the molecular dynamics (MD) method and experiments. From the result of the isothermal ageing test, a nonuniform consumption of Cu and large amount of Kirkendall voids were observed at the interface of Cu and Cu₃Sn. To study the effect of pressure and orientation on this phenomenon, MD simulations were conducted on four types of Cu-Cu₃Sn interface structures with different orientations of Cu. By comparing the diffusion coefficients of atoms in those cases, it was found that the tensile stress would inhibit the diffusion of atoms, whereas compressive stress would accelerate it, and this would be more significant under a larger magnitude of stress and temperature. Note that, in the model with the (101) surface Cu at the interface, both Cu and Cu₃Sn have a higher diffusion coefficient compared with the model with (001) surface Cu. Thus, the orientation of Cu will also contribute to the uniform consumption of the pad. Uniaxial tension simulation combined with DXA and CSP analyses on those models also shows the model with (001) surface Cu has a greater mechanical reliability in our simulations and related experiments.

Due to poor ventilation conditions in the tunnel, if gas pipeline leaks, the consequence of the accident will be more serious. Therefore, before the emergency repair, gas in the tunnel needs to be excharged so as not to explode during the repair process. Therefore, it is necessary to study the ventilation of gas in the tunnel. Based on the computational fluid dynamics (CFD) theory and taking the Yanyingshan tunnel section of China-Myanmar pipeline as an example, this paper uses Fluent software to establish the leakage model of the gas pipeline and fan model in the tunnel and analyzes the influence of different fan locations and number of fans on gas concentration. It can be concluded that: (1) the use of press-in method makes it more efficient to discharge gas out of the tunnel. (2) In order to make ventilation efficient, the fan should be arranged in a higher position and needs to be at a distance from the top of the tunnel. (3) Parallel use of two fans has better ventilation effect than single fan.

Osteoarthritis (OA) is a common joint disorder found mostly in elderly people. The role of mechanical behavior in the progression of OA is complex and remains unclear. The stress-relaxation behavior of human articular cartilage in clinically defined osteoarthritic stages may have importance in diagnosis and prognosis of OA. In this study we investigated differences in the biomechanical responses among human cartilage of ICRS grades I, II and III using polymer dynamics theory. We collected 24 explants of human articular cartilage (eight each of ICRS grade I, II and III) and acquired stress-relaxation data applying a continuous load on the articular surface of each cartilage explant for 1180 s. We observed a significant decrease in Young’s modulus, stress-relaxation time, and stretching exponent in advanced stages of OA (ICRS grade III). The stretch exponential model indicated that significant loss in hyaluronic acid polymer might be the reason for the loss of proteoglycan in advanced OA. This work encourages further biomechanical modelling of osteoarthritic cartilage utilizing these data as input parameters to enhance the fidelity of computational models aimed at revealing how mechanical behaviors play a role in pathogenesis of OA.