Browse Articles

The conundrum of diffuse basis sets: A blessing for accuracy yet a curse for sparsity

Diffuse atomic orbital basis sets have proven to be essential to obtain accurate interaction energies, especially in regard to non-covalent interactions. However, they also have a detrimental impact on the sparsity of the one-particle density matrix (1-PDM), to a degree stronger than the spatial extent of the basis functions alone could explain. This is despite the fact that the matrix elements of the 1-PDM of insulators (systems with significant highest occupied molecular orbital–lowest unoccupied molecular orbital gaps) are expected to decay exponentially with increasing real-space distance from the diagonal. The observed low sparsity of the 1-PDM appears to be independent of representation and even persists after projecting the 1-PDM onto a real-space grid, leading to the conclusion that this “curse of sparsity” is solely a basis set artifact, which, counterintuitively, becomes worse for larger basis sets, seemingly contradicting the notion of a well-defined basis set limit. We show that this is a consequence of the low locality of the contra-variant basis functions as quantified by the inverse overlap matrix S−1 being significantly less sparse than its co-variant dual. Introducing the model system of an infinite non-interacting chain of helium atoms, we are able to quantify the exponential decay rate to be proportional to the diffuseness as well as local incompleteness of the basis set, meaning small and diffuse basis sets are affected the most. Finally, we propose one solution to the conundrum in the form of the complementary auxiliary basis set singles correction in combination with compact, low l-quantum-number basis sets, showing promising results for non-covalent interactions.

Developing brain asymmetry shapes cognitive and psychiatric outcomes in adolescence

Interleukins 10 and 1β gene polymorphisms in ischemic stroke risk in the Egyptian population

Abstract Stroke remains the leading cause for lasting disability and death globally. Two frequent proinflammatory cytokine variants in the IL-10 and IL-1β genes, rs16944 T/C and rs1800896 G/A, may be major candidate gene loci impacting ischemic stroke vulnerability. The present case–control research aims to establish a link between both of these polymorphisms and ischemic stroke risk in the Egyptian population. The study demonstrates that the TC genotype, over dominant (TT + CC vs. TC) and dominant models (TC + CC vs. TT), exhibited greater prevalence among stroke groups as compared to the healthy group. Regarding IL-10, GA genotype, A allele, over dominant (GG + AA vs. GA), and dominant (GG vs. GA + AA) genotyping models in patients, they show highly significant differences from controls that increased the risk of stroke. Stroke patients with higher cholesterol, LDL, SBP, DBP, and lower HDL levels were more likely to develop stroke. The study found no significant link between genetic polymorphisms and smoking, gender, diabetes, or hypertension in stroke patients, except for the IL-1β heterozygous TC and dominant model, which was associated with troubles in chewing and swallowing and consciousness issues in the patients. Only troubles in chewing and swallowing manifestations were associated with the IL-10 variant. The rs16944 and rs1800896 polymorphisms differ substantially between groups, providing a more definite outcome for the Egyptian population and IS. The results validate the utilization of the rs16944 T/C and rs1800896 G/A variations in stroke prediction for Egyptians.

Overcoming experimental obstacles in two-dimensional spectroscopy of a single molecule

Two-dimensional electronic spectroscopy provides information on coupling and energy transfer between excited states on ultrafast timescales. Only recently, incoherent fluorescence detection has made it possible to combine this method with single-molecule optical spectroscopy to reach the ultimate limit of sensitivity. The main obstacle has been the low number of photons detected due to limited photostability. Here, we discuss the key experimental choices that allowed us to overcome these obstacles: broadband acousto-optic modulation, accurate phase-locked loops, photon-counting lock-in detection, delay stage linearization, and detector dead-time compensation. We demonstrate how the acquired photon stream data can be used to post-select detection events according to specific criteria.

Kinesin-12 POK2 polarization is a prerequisite for a fully functional division site and aids cell plate positioning

PI3-kinase has multiple functions in asexual blood stages of Plasmodium falciparum

Abstract All symptoms of malaria are caused during the replication of the parasite Plasmodium falciparum in human red blood cells. The parasite digests the host cell cytoplasm in its food vacuole, a pathway of particular interest as drug target. The Vps34-type PI3-kinase in P. falciparum produces PI3-monophophate (PI3P) and has been linked to haemoglobin digestion, to resistance to the current first line antimalarial artemisinin and to biology of the apicoplast. Here we dissect the functions of PfPI3-kinase by inducible deletion of its gene using the loxP-DiCre system and find that PfPI3-kinase is essential for parasite survival. Mutant parasites accumulate undigested haemoglobin (Hb) confirming a defect in the pathway of Hb uptake and digestion, the most likely reason for parasite death. Some parasites are affected in apicoplast inheritance demonstrating that PI3P-dependent processes are important for apicoplast biology in P. falciparum. Finally, we discover that in PI3-kinase mutant parasites carrying a mutation conferring resistance to artemisinin, the lower amounts of PI3P correlate with lower levels of artemisinin resistance. We suggest that the reduced levels of PI3P in the PI3-kinase mutant dampen repair mechanisms like the autophagic processes normally associated with Kelch13 mutations, leading to a proteotoxic stress and to an increase in susceptibility to artemisinin.

Complex nth power root fuzzy sets: Theory, and applications for multi-attribute decision making in uncertain environments

The newly introduced nth power root fuzzy set is a useful tool for expressing ambiguity and vagueness. It has an improved ability to manage uncertain situations compared to intuitionistic fuzzy set and Pythagorean fuzzy set theories, making nth power root fuzzy sets applicable in various everyday decision-making contexts. The notions of nth power root fuzzy sets and complex fuzzy sets are integrated in this study to offer complex nth power root fuzzy sets (CnPR-FSs), explaining its fundamental ideas and useful applications. The proposed CnPR-FS integrates the advantages of nth power root fuzzy set and captures both quantitative and qualitative analyses of decision-makers. It is shown that CnPR-FSs are a crucial tool that can describe uncertain data better than complex intuitionistic fuzzy sets and complex Pythagorean fuzzy sets. A key characteristic of CnPR-FSs is a constraint that guarantees the summation of the nth power of the real (and imaginary) part of the complex-valued membership degree and the 1/n power of the real (and imaginary) part of the complex-valued non-membership degree to be equal to or less than one. This allows for a broader representation of uncertain information. The study also explores the creation of customized comparison techniques, accuracy functions, and scoring functions for two complex nth power root fuzzy numbers. Furthermore, it investigates novel aggregation operators by providing in-depth descriptions of their characteristics, such as complex nth power root fuzzy weighted averaging (CnPR-FWA) as well as complex nth power root fuzzy weighted geometric (CnPR-FWG) operators based on CnPR-FSs. Through an in-depth analysis, this paper aims to determine the selection of the most suitable caterer and optimal venue for corporate events. The study’s outcomes highlight the suggested method’s effectiveness and practical application as compared to other approaches, providing insight into its practical applicability and efficacy.

Influence of serotonin on the long-term muscle contraction of the Kohnstamm phenomenon

Abstract Neuromodulation plays a central role in human movement control. An imbalance of neurotransmitters, especially dopamine and serotonin, can be associated with various neurological disorders causing tremors or spasms. Specifically, serotonin was shown to scale motoneuron excitability following intense muscle contractions, affecting short-latency reflexes. Likely, it may also influence motoneuron modulation in prolonged contractions, although this lacks experimental evidence. An intriguing test case for this hypothesis is presented by the Kohnstamm phenomenon, where sustained muscle contractions lead to prolonged amplified EMG activity and involuntary motions, aligning with the timescale of serotonergic amplification. The suspected serotonin influence on this effect was tested in a placebo-controlled human user study with 14 participants, where half were administered the serotonin antagonist Cyproheptadine and the other half a placebo. Comparing EMG and force responses after inducing the Kohnstamm phenomenon in the deltoid muscles revealed statistically significant faster EMG decay with the serotonin antagonist, while decay remained consistent in the placebo group compared to the response of the same participant group without medication. The force measurements showed the same trend, although no significance. This provides new data-based evidence that serotonin contributes to long-term motoneuron modulation, extending previous findings about the dedicated role and influence of this neurotransmitter. Additionally, the work suggests the phenomenon as an interesting test case to investigate the dedicated involvement of different neurocontrol mechanisms such as Persistent Inward Currents.

Poverty alleviation policies, programs and practices for people with disabilities: A scoping review and recommendations

Background People with disabilities have a higher prevalence of living in poverty compared to people without disabilities, which largely results from the challenges, barriers, inequalities and discrimination they often encounter. However, little is known about relevant policies, practices, and anti-poverty interventions that could facilitate a better quality of life for people with disabilities. Methods A scoping review following the Joanna Briggs Institute methodology was used to explore the existing practices, policies and interventions to address poverty among people with disabilities. The search involved six international databases: Ovid Medline, Healthstar, PsychINFO, Econlit, Scopus and Web of Science where two reviewers screened 4548 studies for inclusion. Results Thirty-seven studies were included in the review, which spanned across 20 countries. Our review noted the following key trends: (1) poverty alleviation policies; (2) programs and practices to address poverty (e.g., benefits, barriers and factors affecting access); and (3) cash transfers, especially their impact and factors affecting transfers. Conclusions The findings of this review underscore the potential value of poverty alleviation strategies and policies for assisting people with disabilities. The results could help to inform guidelines and recommendations for policies, practices, and interventions to help alleviate poverty among people with disabilities.

Dvelopment and application of similar material for physical model test of an ultradeep foundation pit in round gravel strata

Geographical characteristics and formation mechanisms of smallpox epidemics in Hubei Province, China, 1488–1949

Smallpox is a highly contagious and ancient disease influenced by natural and social factors. These factors led to the wide spread of smallpox in Hubei Province of China during the historical period. We conducted the spatial and temporal distribution patterns of smallpox epidemics and their formation mechanism in Hubei Province of China during 1488–1949. Based on epidemic history and environmental data, we used M-K test, wavelet analysis, spatial autocorrelation model, epidemic center of gravity model and geographically weighted regression models.In terms of temporal changes, the earliest smallpox in Hubei Province can be traced to the Ming Dynasty. Smallpox epidemics in the Republic of China showed fluctuating and changing trends; in 1939, incidences of smallpox grew abruptly. Smallpox epidemics in the Republic of China occurred on a fluctuating cycle of two time scales: 8 years and 18 years. The epidemic season was mainly spring and summer.Smallpox epidemics in Hubei Province had a wide spatial scope and exhibited spreading and diffusion characteristics; three towns of Wuhan, Suixian and Yichang were the centers of the epidemics. Smallpox epidemics exhibited significant spatial concentrations; high concentration areas occurred mainly in Wuchang, Hankou and Hanyang. The center of gravity of the epidemics exhibited a small swing from east to west and gradually shifted to the west.River networks, road networks, wars and other factors promoted smallpox epidemics; river networks and war factors were significant in eastern Hubei Province; road network factors were significant in southern Hubei Province; and droughts somewhat inhibited smallpox epidemics in western Hubei Province. Temperature fluctuations, droughts and floods, and war outbreaks played dominant roles in the temporal characteristics of smallpox epidemics in Hubei Province, and topography, population distribution and population movement played dominant roles in the spatial distribution pattern of smallpox epidemics in Hubei Province. We must establish and improve an epidemic monitoring and early warning system, pay attention to key areas, strengthen inspection and quarantine, stockpile smallpox vaccines, develop therapeutic drugs, and strengthen prevention of bioterrorism. Our study revealed how smallpox spreads in terms of both spatial and temporal patterns and mechanisms, and based on this, we can propose preventive and control measures against smallpox reemergence and its similar viruses.

Dynamics of decoherence in a noisy driven environment

Parameters estimation of gas capture through Mixed Matrix Membrane (MMM) with CFD

Carbon dioxide (CO2) capture is a crucial process to mitigate greenhouse gas emissions and reduce anthropogenic impact on climate change. The 3-D model is choosing to capture carbon dioxide from real natural gas (NG) using a mixed matrix membrane (MMM) consisting of polysulfone (PSF) with nanoparticles of covalent organic frameworks (CT-1). In this work, computational fluid dynamics (CFD) estimated the parameters of MMM for CO2 gas separation. Fick’s law is utilized of gas transport over a membrane module, whereas the Navier-Stokes equation describes the gas transport in both the feed and permeate domains of the permeation cell. This study involves the estimation of the membrane’s properties, including its permeance and diffusion coefficient. The estimation of these parameters was performed by integrating an artificial neural network (ANN) developed in MATLAB R2021a with computational fluid dynamics simulations in COMSOL 6.1. The goal of the parameter prediction module is to minimize the sum of squared errors (SSE) between the experimental and simulated concentrations in the permeate region. For different gas pairs with operating limitations, the calculated parameters for the MMM predict its performance. Additionally, the results showed that operational variables such as concentration of CO2 and feed pressure have a direct impact on gas permeation, although temperature did not show a clear effect. According to the findings, the CFD model demonstrates a deviation of less than 5% from experimental data for the MMM in gas separation.

Multiscale exploration of spatiotemporal dynamics and decoupling effects of carbon emissions in China

Healthcare utilization among patients with rheumatoid arthritis, with and without herpes zoster, a retrospective administrative data linked cohort study

Background Herpes zoster (HZ) infection is a significant concern among seniors and immunosuppressed patients including those with rheumatoid arthritis (RA). We aimed to compare healthcare utilization (HCU) and mortality in RA patients with and without HZ. Methods Patients from the Ontario Best Practices Research Initiative (OBRI) a clinical cohort (2008–2020) were linked to the Institute for Clinical Evaluative Sciences (ICES), a population health database. Each HZ patient was matched to four non-HZ patients based on sex, age, and HZ diagnosis date. The incidence of primary (HCU including hospitalization, Emergency Department (ED) visits, physician visits) and secondary (mortality and chronic clinical conditions) outcomes was calculated for each cohort, along with the impact of disease activity, patient-reported outcomes, and RA medication on these outcomes. Results The study included 269 RA patients with and 1072 without HZ. At index date (HZ diagnosis) patients with HZ were less likely to have private health insurance (45.7% vs. 56.5%) and more prone to use biologics (30.9% vs. 26.8%) and JAK inhibitors (3.7% vs. 2.6%). Hospitalization/ED visits and mortality were higher in HZ patients, but these differences were not statistically significant after adjusting for other factors. HZ patients had significantly more physician visits (adj IRR: 1.17; 95% CI: 1.03–1.33). Female sex and lower CDAI were associated with fewer physician visits. JAK inhibitor use was associated with increased mortality (adj HR: 4.73, 95% CI: 1.68, 13.4). Conclusion HCU was higher in RA patients with HZ, particularly in physician visits. Disease activity, patient reported outcomes and RA medication used did not have an impact on HCU and mortality.

Understanding building damage through the lens of the Swiss post-seismic reconnaissance mission of 2023 Al Haouz, Morocco, earthquake

Abstract A team of scientists and engineers from Swiss institutions participated in a post-seismic reconnaissance mission in Morocco following the magnitude 6.8 earthquake of September 8, 2023. We visited different heavily affected towns and villages, located from 10 to 70 km epicentral distance, in the High Atlas Mountain and Marrakech. In this work, we report our observations from inspecting building damage in affected areas. We discuss the prevalent building typologies observed, their construction mechanisms, and the resulting structural and non-structural damage patterns. We also examine the potential site-related effects based on a literature review of the seismological and geological settings of the area. The earthquake’s severe impact was due to its shallow depth and underlying geological complexities, including active faulting and diverse rock formations. The lack of earthquake-resistant construction practices significantly exacerbated the damage. Modern structures in Marrakech were largely unaffected while ancient ones in the Medina of Marrakech suffered partial damage. In rural High Atlas areas, buildings exhibited significant damage due to lack of seismic design as well as poor-quality materials. Our observations prompt us to believe that conducting site-specific hazard studies along with implementing earthquake-proofing measures involving local communities can foster resilience to future seismic events in this area.

What emotions are elicited by smells in Japanese people? Emotional measurement using a universal scale in Japanese

Odors can elicit emotions, and cultural differences exist in the emotions elicited. To enable cross-cultural comparisons, the Universal Emotion and Odor Scales (EOS), a psychological scale consisting of affective terms in multiple languages, has been developed and used to measure emotions. However, it does not include the Japanese language. In addition, similar surveys only examined the pleasantness or unpleasantness of odors among Japanese people. No studies examined their relationship with specific emotions. We created a Japanese version of the EOS (the Japanese version of the Geneva Emotion and Odor Scale; J-GEOS), which could be compared across cultures. In addition, we conducted an experiment to examine the relationship between odors and emotions among Japanese participants. The J-GEOS was created by translating the existing multilingual EOS into Japanese. It was also used to examine emotional attraction to 10 odors in 200 participants, which included older adults. This study showed that the J-GEOS could be used to describe emotions elicited by odors via further specific affective terms. We expect that the J-GEOS could be widely used as a comparative tool between various cultures to understand the psychological characteristics of olfaction among the Japanese.

Exploring corrosion behavior, antimicrobial evaluation, molecular docking and DFT calculation of thiosemicarbazone ligand and its metal complexes

Abstract In the current study, the execution of thiosemicarbazone ligand (HL) as a novel corrosion inhibitor for copper metal in 1 M HCl solution was evaluated through the electrochemical measurements which includes (open circuit potential (OCP) potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS). The results confirmed that the ligand (HL) acted as a good corrosion inhibitor for copper metal in 1 M HCl solution; as it displayed high percentage of inhibition efficiency about 94.66% and 92.93% after PDP and EIS methods respectively; at its optimum concentration (1 × 10–7 M). The morphology and surface constituents of the sample were examined before and after addition of the ligand (HL) by using the analysis (scanning electron microscope and an energy dispersive X-ray spectroscopy) which clarified the passivation effect of the ligand (HL) after formation of a protective layer of its adsorbed molecules on the surface of the copper sample. In addition, the metal complexes Ni (II), Co (II) and Cd (II) derived from thiosemicarbazone ligand (HL) were used in this study to shed light on some of their electrochemical properties. But based on their nature as they are insoluble in aqueous media the cyclic voltammetry method was used in this section. The results deducted from cyclic voltammetry technique showed that, the oxidation–reduction process of the ligand (HL) and its metal complexes Ni (II), Co (II) and Cd (II) under quasi-reversible system and the reaction occurred on the metal surface under diffusion control. In vitro, the antibacterial activity testing against S. aureus, S. pneumonia, E. coli and S. Typhimurium were performed for the ligand (HL) and its metal complexes Ni (II), Co (II) and Cd (II). The result showed that Co (II) and Cd (II), complexes exhibited the best antibacterial activity against S. pneumonia, S. Typhimurium and E. coli while, all the compounds did not show any antibacterial activity against S. aureus. To obtain a good relation that supports and explains the interactions between the molecules of the studied compounds and the metal surface and with the antibacterial activity; the theoretical study in detail was applied using density functional theory (DFT) and molecular docking. The parameters such as, energy level (ΔE), the highest HOMO (EH), and the lowest occupied LUMO (EL), molecular orbital and the binding energy are deducted and discussed. The main target investigated of this study is that the thiosemicarbazone ligand (HL) can be used as a new corrosion inhibitor for the metals and their alloys against the aggressive media. Also, from cyclic voltammetry technique which had been used for testing the metal complexes Ni (II), Co (II) and Cd (II) derived from the ligand (HL); all the details about the redox reactions of these compounds had been obtained. The importance of knowing oxidation and reduction reactions is due to their consideration as the main source of energy for the most biological process, energy productions, photosynthesis to immune responses and the synthesis and breakdown of biomolecules. Therefore, redox reactions are very important in our life.

In vitro fermentation of yeast cell walls (mannan-oligosaccharide) and purified β-glucans modulates the colonic microbiota of dogs with inflammatory bowel disease and demonstrates protective effects on barrier integrity and anti-inflammatory properties

Inflammatory bowel disease (IBD) is characterized by a disruption of intestinal homeostasis, chronic inflammation, and dysbiosis. Prebiotic supplementation may be useful for managing IBD in dogs. The aim of the study is to investigate the effects of two prebiotics, Biolex MB40 or Leiber Beta-S, on the gut microbiota isolated from three dogs with IBD, using the Colon-on-a-plate technology. Biolex MB40 and Leiber Beta-S contain concentrated 1,3–1,6- β-D-glucan isolated from the Saccharomyces cerevisiae cell walls. Biolex MB40 also contains mannan-oligosaccharide (MOS). Wells of the Colon-on-a-plate set up were inoculated with fecal suspensions and supplemented with either Biolex MB40 and Leiber Beta-S, or no test product (blank). Following 48h incubation, bacterial metabolites were measured and 16S rRNA targeted gene sequencing was performed. Colonic supernatants were added to a Caco-2/THP1 co-culture model to evaluate their effects on barrier integrity upon inflammation-induced barrier disruption and interleukin (IL)-10 production. Acetate and propionate concentrations were significantly increased versus blank with Biolex MB40, and biologically relevant numerical increases were observed with Leiber Beta-S supplementation. A donor-dependent, biologically relevant increase in butyrate was observed with both test products versus blank. Alpha diversity and microbiota biomass were increased, as well as the abundance of the five predominant phyla with both test products relative to blank. The greatest increases in abundance were observed for the Bacteroidetes and Firmicutes phyla. Fermentation of both test products had a protective effect on the gut epithelial barrier (measured by transepithelial electrical resistance) that was donor dependent. IL-10 production was significantly increased with Biolex MB40 supplementation for all donors, and with Leiber Beta-S supplementation for one donor. These in vitro findings confirm a prebiotic effect for both products and suggest that supplementation with either Biolex MB40 or Leiber Beta-S may have beneficial effects on the gut microbiota of dogs with IBD.

Comparison of blood metal ion levels in scoliosis patients following instrumented spinal fusion with cobalt-chromium and titanium alloy rods

Abstract Elevated blood metal ion levels have been reported in patients following instrumented spinal fusion. However, the relationship between blood metal ion levels and clinical and radiographic outcomes remains elusive. The purpose of this study was to compare blood metal ion levels in patients with scoliosis undergoing corrective fusion surgery utilizing either cobalt-chromium (CoCr) or titanium (Ti) alloy rods, as well as preoperative scoliosis patients. Additionally, we investigated patient- and surgery-related factors associated with blood metal ion levels. This retrospective cohort study included 59 patients with CoCr rods (CoCr group), 29 patients with Ti alloy rods (Ti group), and 17 preoperative patients (control group). Blood samples were collected at a mean of 63 months postoperatively for the CoCr group and 113 months postoperatively for the Ti group. Blood levels of Co, Cr, and Ti were measured by inductively coupled plasma mass spectrometry. Blood Co levels were significantly elevated in the CoCr group compared to the control group (p = 0.021), with no significant difference observed between the CoCr and Ti groups (CoCr group: 0.28 μg/L, Ti group: 0.21 μg/L, control group: 0.20 μg/L). However, blood Cr and Ti levels were found to be below the limit of quantification in all 105 individuals. Furthermore, a significant negative correlation was observed between blood Co levels and the postoperative follow-up duration. These findings underscore the medium-term safety rather than the concerns regarding blood metal ion levels following corrective fusion for scoliosis; however, prolonged and meticulous follow-up is imperative.