bluuebunny/crossref_metadata_2025_split huggingface dataset:
Molecular dynamics study on micelle-small molecule interactions: developing a strategy for an extensive comparison
Authors: Kabedev Aleksei , Bergström Christel A. S. , Larsson Per 
Published: December 2023

AbstractTheoretical predictions of the solubilizing capacity of micelles and vesicles present in intestinal fluid are important for the development of new delivery techniques and bioavailability improvement. A balance between accuracy and computational cost is a key factor for an extensive study of numerous compounds in diverse environments. In this study, we aimed to determine an optimal molecular dynamics (MD) protocol to evaluate small-molecule interactions with micelles composed of bile salts and phospholipids. MD simulations were used to produce free energy profiles for three drug molecules (danazol, probucol, and prednisolone) and one surfactant molecule (sodium caprate) as a function of the distance from the colloid center of mass. To address the challenges associated with such tasks, we compared different simulation setups, including freely assembled colloids versus pre-organized spherical micelles, full free energy profiles versus only a few points of interest, and a coarse-grained model versus an all-atom model. Our findings demonstrate that combining these techniques is advantageous for achieving optimal performance and accuracy when evaluating the solubilization capacity of micelles.
Graphical abstract
All-atom (AA) and coarse-grained (CG) umbrella sampling (US) simulations and point-wise free energy (FE) calculations were compared to their efficiency to computationally analyze the solubilization of active pharmaceutical ingredients in intestinal fluid colloids.
Investigation of the electrochemical behavior of a newly designed TiMg dental implant
Authors: Ibrahim Ahmed Mohamed Hassan , Balog Martin 
Published: December 2023

AbstractThis study is aimed to evaluate the galvanic corrosion of a newly designed TiMg dental implant. The TiMg composite was tested in two forms: (1) cylinders (TiMg cyl) and (2) dental implants (TiMg DI). Surface roughness was measured using a confocal microscope. The electrochemical behavior was determined in a Hank’s balanced salt solution (HBSS) by the open-circuit potential (OCP), potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS) measurements. Surfaces after corrosion were examined by a scanning electron microscope (SEM) equipped with an energy-dispersive X-ray spectrometer (EDS). OCP of TiMg cyl and TiMg DI increased in the noble direction, indicating the formation and growth of a base film on their surfaces. After 2-h immersion, TiMg cyl had higher values of iCorr and RCorr compared with those of TiMg DI. After 24-h immersion, a prominent reduction in the values of iCorr and RCorr was observed, and ECorr shifted positively. The Nyquist plots of TiMg cyl and TiMg DI show capacitive loops that tended to close after 2-h exposure. As the time extended, TiMg DI showed higher corrosion resistance compared with that of TiMg cyl, and the linear diffusion response arose from the formation and dissolution of chemically non-stable by-products caused by the hydrogen evolution. In such a case, the involved reaction was controlled by charge transfer and diffusion processes. The formation of a film composed of stable CAp species that attached directly to the surface and chemically non-stable by-products that included (Mg3(PO4)2) and Mg(OH)2 was demonstrated. To conclude, the obtained results revealed that TiMg DI of a complicated threaded design had a more stable passive film and higher corrosion resistance in HBSS compared with those of TiMg cyl of a cylindrical design. These findings have the utmost importance for the fabrication of dental implants.
Graphical abstract
Using Eurostat data to teach statistics to prospective primary teachers: on how the context of the task may promote their social awareness
Authors: Ubilla Francisca M. , Gorgorió Núria 
Published: December 2023

AbstractThe concept of statistical sense provides an understanding of the goals of statistics education and helps to clarify the design of activities that promote the development of statistical literacy, reasoning and thinking. The new approaches to statistics in schools mean special attention must be paid to teacher training. This training should enable them to develop their statistical sense while awakening their social awareness. Drawing on the idea of the cycle of learning from data, we developed an activity based on data extracted from EUROSTAT, with the goal being to find out how the social issues underlying the data might play a role in the development of a socially critical stance among prospective teachers. We also wanted to find out how the complexity of the data presented might interfere with a satisfactory resolution of the cycle of learning from data. In general, we observed that when the data were socially relevant and closely related to their interests, the activity generated opportunities for the development of their social awareness. However, the development of the cycle may have been constrained by the difficulties they encountered when handling data with characteristics typical of civic statistics. We conclude that not all the contexts that accompany the cycle of learning from data promote social awareness in the same way and that the data representations associated with the cycle must be aligned with the prospective teachers’ prior statistical knowledge.
Magnetic Nanoparticles Encapsulated Zeolitic Imidazolate Frameworks: A New Delivery System for Crocin
Authors: Abdelhamid Hani Nasser , Kassem Dina H. , Hathout Rania M. 
Published: December 2023

AbstractThe synthesis of magnetic nanoparticles enclosed in zeolitic imidazolate frameworks (MNPs@ZIF-8) was successful carried out at ambient temperature and atmospheric pressure. The synthesis procedure was selected because it is uncomplicated and does not call for the use of any sophisticated pieces of apparatus throughout its execution. The Fourier transform infrared (FT-IR), X-ray diffraction (XRD), and transmission electron microscopy (TEM) images were investigated to characterize the materials. The analysis of the data allowed MNPs@ZIF-8 to evolve into a highly crystalline phase with particles ranging in size from 50 to 100 nanometers. This was made feasible by the fact that the phase could be created. It was explored whether or not MNPs@ZIF-8 was effective as a nanocarrier for the delivery of natural medicines like crocin. It was demonstrated to be very biocompatible and had an IC50 value of > 1000 μg/mL, which is the concentration at which half of the maximum inhibitory effect is produced. The IC50 value for crocin-loaded MNPs-ZIF-8 was 419 ± 0 μg/mL, which was roughly half of the IC50 value for pure crocin, which was 716 ± 160 μg/mL.
The Stability Region for Schur Stable Trinomials with General Complex Coefficients
Authors: Barrera Gerardo , Barrera Waldemar , Navarrete Juan Pablo 
Published: December 2023

AbstractIn this paper, we characterize the stability region for trinomials of the form $$f(\zeta ):=a\zeta ^n + b\zeta ^m +c$$

f

(
ζ
)

:
=
a

ζ
n

+
b

ζ
m

+
c

, $$\zeta \in \mathbb {C}$$

ζ
∈
C

, where a, b and c are non-zero complex numbers and $$n,m\in \mathbb {N}$$

n
,
m
∈
N

with $$n>m$$

n
>
m

. More precisely, we provide necessary and sufficient conditions on the coefficients a, b and c in order that all the roots of the trinomial f belongs to the open unit disc in the complex plane. The proof is based on Bohl’s Theorem (Bohl in Math Ann 65(4):556–566, 1908) introduced in 1908.
Modeling of light absorption in self-assembled truncated conical quantum dot structures
Authors: Ali Nouran M. , El-Batawy Yasser M. 
Published: December 2023

AbstractQuantum Dots have shown a significant potential as a top candidate for infrared photodetection at higher temperatures. In the presented work, a theoretical model for estimating the coefficient of optical absorption of self-assembled truncated conical quantum dot is developed. This model considers both bound-to-continuum and bound-to-bound absorption mechanisms that increase the accuracy of the absorption coefficient estimation. The developed model is based on estimating the bound states by diagonalizing the Hamiltonian matrix, where the density of states is computed using the Non-Equilibrium Greens function and the effective mass theory to obtain the unbound states. The kinetic equation of Green’s function is solved numerically by finite difference method. Besides, the effects of quantum dot size, height, aspect ratio, and density on the coefficient of the optical absorption are investigated. The results of the developed model are contrasted with those of other alternative QD structures where the truncated conical QD structure results in a higher absorption coefficient in infrared range than semispherical and conical QD structures.
Cover crop cultivars and species differ in root traits potentially impacting their selection for ecosystem services
Authors: Wong Kong M. , Griffiths Marcus , Moran Amelia , Johnston Andrea , Liu Alexander E. , Sellers Mitchell A. , Topp Christopher N. 
Published: December 2023

Abstract
Background and aims
Cover crops have the potential to aid in adapting agricultural systems to climate change impacts through their ecosystem services, such as preventing soil erosion, remediating soil structure, and storing carbon belowground. Though roots are integral to these processes, there is a lack of cover crop root trait data. This study aims to characterize rooting behavior of several commercially available cover crops and assess how differences in root system architecture potentially impact their selection for ecosystem services.

Methods
Twenty-two cover crop cultivars across the grass, legume, and brassica families were grown in O’Fallon, Missouri, USA. Canopy cover was monitored throughout the growing season. Shoot and root biomass samples were collected and analyzed.

Results
Cereal rye and winter triticale were the most winter hardy cultivars and provided the highest percent canopy cover. Cereal rye and winter triticale also generated the highest amount of shoot and root biomass among treatments but diverged in their root system architectures. Winter triticale forms coarser roots and exhibited deeper rooting, which may be better suited for carbon sequestration. Rapeseed and Siberian kale have favorable C:N ratios for nutrient recycling, but rapeseed may invest more into lateral root formation and have a higher potential to “catch” excess nutrients.

Conclusion
Selection of cover crops for ecosystem services should account for root system architecture and their suitability for these ecosystem services. Differences in root traits among cultivars within the same family highlight the potential to breed cover crop root system architecture to further enhance ecosystem service efficacy.
Prediction framework for parking search cruising time and emissions in dense urban areas
Authors: Xiao Runhua Ivan , Jaller Miguel 
Published: December 2023

AbstractThe growing need for temporary pickups/drop-offs and commercial deliveries is crowding out the already inadequate on-street parking spaces designated for car trips, deteriorating the phenomenon of parking search. This paper: (1) uses empirical data and conducts descriptive and comparative analysis using a spatial lag model to analyze the factors influencing average cruising time (ACT) related to parking search, and (2) proposes a novel framework to predict grid-based ACT and to estimate average emission metrics (AEM). The study inputs an aggregated GPS dataset in a 6-month period to the framework and uses New York City and Los Angeles as case study cities. The descriptive and comparative analysis results support the spatial spillover effect of parking search and reveal that residential area, retail area, accommodation, and food services (hotels, restaurants, bars, etc.) employees are the most significant influencing factors on ACT and that temporary pickups/drop-offs and commercial delivery are also unneglectable sources of parking search. The prediction results show a concentrated distribution of ACT in New York City due to private vehicles’ spillover of parking searches. Los Angeles exhibits a relatively high degree of overlap between parking hotspots and emission blackspots, particularly in areas with intense truck activity, further substantiating the close relationship between truck activities and elevated emissions. Following the key findings, the paper proposes several policy recommendations. In practice, this prediction framework can ingest short-term data to provide ACT prediction maps to identify parking hotspots and emission blackspots.
Long-Term Passive Acoustic Monitoring to Support Adaptive Management in a Sciaenid Fishery (Tagus Estuary, Portugal)
Authors: Stratoudakis Yorgos , Vieira Manuel , Marques João Pedro , Amorim Maria Clara P. , Fonseca Paulo J. , Quintella Bernardo R. 
Published: December 2023

AbstractPassive acoustic monitoring (PAM) is useful for monitoring vocal fish but has had so far limited application in fisheries management. Here, four years (2016–2019) of concurrent daily catch and effort fishery data in Portugal and species-specific vocal activity in the Tagus estuary are compared to describe biological and small-scale fishery dynamics for a large sciaenid fish, the meagre (Argyrosomus regius), that aggregates to spawn. Consistent patterns in seasonality of acoustic and fisheries variables indicate that most fishing takes place within the Tagus estuary in spring and summer months, when higher vocal activity related to spawning aggregations is detected in the PAM station. Good fit of statistical models shows that PAM (sound pressure level in the third-octave band with centre frequency at 500 kHz during dusk) and PAM-supported variables (mean weekly catch per first sale transaction) can provide useful surveillance indicators to improve local management. Signs of overexploitation and hyperstability are detected and communicated to the estuarine fishing communities with the aim to initiate an adaptive local management cycle. The approach can be relevant for fisheries targeting other vocal fish that seasonally aggregate and face similar threats of overexploitation.
Graphical Abstract
Conceptual change and conceptual enrichment: a frame-based reconstruction of Austin’s theory of speech acts
Authors: Kornmesser Stephan 
Published: December 2023

AbstractIn this article, I will use the frame-model to analyze different kinds of concept change. Mainly, I will use frames to distinguish between what I will call inter-conceptual change and intra-conceptual change as well as between conceptual structure change and conceptual content change. Further, I will introduce the notion of conceptual enrichment as opposed to conceptual change. To achieve these goals, I will expand the frame-model where necessary and exemplify the proposed extensions by means of a frame-based analysis of John L. Austin’s distinction between constative and performative utterances.
Adherence to direct or vitamin K antagonist oral anticoagulants in patients with atrial fibrillation: a long-term observational study
Authors: Salmasi Shahrzad , Safari Abdollah , De Vera Mary A. , Högg Tanja , Lynd Larry D. , Koehoorn Mieke , Barry Arden R. , Andrade Jason G. , Deyell Marc W. , Rush Kathy L. , Zhao Yinshan , Loewen Peter 
Published: December 2023

AbstractOur objectives were to measure long-term adherence to oral anticoagulants (OACs) in patients with atrial fibrillation (AF) and to identify patient factors associated with adherence. Using linked, population-based administrative data from British Columbia, Canada, an incident cohort of adults prescribed OACs for AF was identified. We calculated the proportion of days covered (PDC) as a time-dependent covariate for each 90-day window from OAC initiation until the end of follow-up. Associations between patient attributes and adherence were assessed using generalized mixed effect linear regression models. 30,264 patients were included. Mean PDC was 0.69 (SD 0.28) over a median follow-up of 6.7 years. 54% of patients were non-adherent (PDC < 0.8). After controlling for confounders, factors positively associated with adherence were number of drug class switches, history of stroke or transient ischemic attack, history of vascular disease, time since initiation, and age. Age > 75 years at initiation, polypharmacy (among VKA users only), and receiving DOAC (vs. VKA) were negatively associated with adherence. PDC decreased over time for VKA users and increased for DOAC users. Over half of AF patients studied were, on average, nonadherent to OAC therapy and missed 32% of their doses. Several patient factors were associated with higher or lower adherence, and adherence to VKA declined during therapy while DOAC adherence increased slightly over time. To min im ize the risk stroke, adherence-supporting interventions are needed for all patients with AF, particularly those aged > 75 years, those with prior stroke or vascular disease, VKA users with polypharmacy, and DOAC recipients.
Atta cephalotes (Hymenoptera: Myrmicinae) is colonizing urban areas in Cali, Colombia
Authors: Montoya-Lerma James , Rodríguez Jonathan , Castaño-Quintana Karen 
Published: December 2023

AbstractNumerous studies have examined the effect of invasive species on biodiversity in urban environments, however, few of them have investigated the role of native species while turning into invasive pests. In Colombia, Atta cephalotes, a native leaf-cutting ant (LCA), has responded successfully to the conversion of natural ecosystems to agricultural-rural environments and, most recently, to residential and urban development. In this study, we illustrate the incidence and distribution of this native ant species in an environment where animal life must face urban disturbs in the physical environment, resource availability, and ecosystem processes associated with human urbanization in Cali, the third most important city in Colombia. For this, A. cephalotes nests were georeferenced in public green areas located in 12 communes across the city of Cali, southern Colombia. Vegetation and soil cover, urban settings, foraging trails and plants foraged by the ants were recorded. A. cephalotes nests were present in all green areas and, even in human dwellings; the ants harvested both native and introduced plant species. Despite being well adapted to strongly modified urban environments, this ant species appears to be dependent on human-subsidized resources. Given the wide distribution of leaf-cutting ants in Latin America, it is plausible to expect that similar processes are underway in other countries where these ants are found. Hence, this study also proposes to alert the academic and social communities to direct future research towards evaluating both the responses and impacts of these ants in relation to changes in the urban landscape.
Early cerebral amyloid-β accumulation and hypermetabolism are associated with subtle cognitive deficits before accelerated cerebral atrophy
Authors: Bakhtiari Aftab , Benedek Krisztina , Law Ian , Fagerlund Birgitte , Mortensen Erik Lykke , Osler Merete , Lauritzen Martin , Larsson Henrik B. W. , Vestergaard Mark B. 
Published: December 2023

Abstract
Aims
Alzheimer’s disease (AD) is characterized by the accumulation of amyloid beta (Aβ) in the brain. The deposition of Aβ is believed to initiate a detrimental cascade, including cerebral hypometabolism, accelerated brain atrophy, and cognitive problems—ultimately resulting in AD. However, the timing and causality of the cascade resulting in AD are not yet fully established. Therefore, we examined whether early Aβ accumulation affects cerebral glucose metabolism, atrophy rate, and age-related cognitive decline before the onset of neurodegenerative disease.

Methods
Participants from the Metropolit 1953 Danish Male Birth Cohort underwent brain positron emission tomography (PET) imaging using the radiotracers [11C]Pittsburgh Compound-B (PiB) (N = 70) and [18F]Fluorodeoxyglucose (FDG) (N = 76) to assess cerebral Aβ accumulation and glucose metabolism, respectively. The atrophy rate was calculated from anatomical magnetic resonance imaging (MRI) scans conducted presently and 10 years ago. Cognitive decline was examined from neurophysiological tests conducted presently and ten or 5 years ago.

Results
Higher Aβ accumulation in AD-critical brain regions correlated with greater visual memory decline (p = 0.023). Aβ accumulation did not correlate with brain atrophy rates. Increased cerebral glucose metabolism in AD-susceptible regions correlated with worse verbal memory performance (p = 0.040).

Conclusions
Aβ accumulation in known AD-related areas was associated with subtle cognitive deficits. The association was observed before hypometabolism or accelerated brain atrophy, suggesting that Aβ accumulation is involved early in age-related cognitive dysfunction. The association between hypermetabolism and worse memory performance may be due to early compensatory mechanisms adapting for malfunctioning neurons by increasing metabolism.
Interplay of body mass index and metabolic syndrome: association with physiological age from midlife to late-life
Authors: Ler Peggy , Ploner Alexander , Finkel Deborah , Reynolds Chandra A. , Zhan Yiqiang , Jylhävä Juulia , Dahl Aslan Anna K. , Karlsson Ida K. 
Published: December 2023

AbstractObesity and metabolic syndrome (MetS) share common pathophysiological characteristics with aging. To better understand their interplay, we examined how body mass index (BMI) and MetS jointly associate with physiological age, and if the associations changed from midlife to late-life. We used longitudinal data from 1,825 Swedish twins. Physiological age was measured as frailty index (FI) and functional aging index (FAI) and modeled independently in linear mixed-effects models adjusted for chronological age, sex, education, and smoking. We assessed curvilinear associations of BMI and chronological age with physiological age, and interactions between BMI, MetS, and chronological age. We found a significant three-way interaction between BMI, MetS, and chronological age on FI (p-interaction = 0·006), not FAI. Consequently, we stratified FI analyses by age: < 65, 65–85, and ≥ 85 years, and modeled FAI across ages. Except for FI at ages ≥ 85, BMI had U-shaped associations with FI and FAI, where BMI around 26-28 kg/m2 was associated with the lowest physiological age. MetS was associated with higher FI and FAI, except for FI at ages < 65, and modified the BMI-FI association at ages 65–85 (p-interaction = 0·02), whereby the association between higher BMI levels and FI was stronger in individuals with MetS. Age modified the MetS-FI association in ages ≥ 85, such that it was stronger at higher ages (p-interaction = 0·01). Low BMI, high BMI, and metabolic syndrome were associated with higher physiological age, contributing to overall health status among older individuals and potentially accelerating aging.