bluuebunny/crossref_metadata_2025_split huggingface dataset:
Active Learning-Driven Discovery and Dynamics Simulation of Novel SQLE Inhibitors with ADMET Analysis and Molecular Modification
Authors: Xu YunYun , Wang Qiang , Xu GaoQiang , Xu YouJian , Mou Yiping 
Published: April 2024

Abstract

In this study, we leveraged a sophisticated active learning model to enhance virtual screening for SQLE inhibitors. The model's improved predictive accuracy identified compounds with significant advantages in binding affinity and thermodynamic stability. Detailed analyses, including molecular dynamics simulations and ADMET profiling, were conducted, particularly focusing on compounds CMNPD11566 and its derivative HCJ007. CMNPD11566 showed stable interactions with SQLE, but HCJ007 exhibited enhanced dynamic characteristics and interaction patterns. ADMET data comparison highlighted HCJ007's superior profile in terms of lower toxicity and better drug-likeness. Our findings suggest HCJ007 as a promising candidate for SQLE inhibition, with significant improvements over CMNPD11566 in various pharmacokinetic and safety parameters. The study underscores the efficacy of computational models in drug discovery and the importance of comprehensive preclinical evaluations.
Impact of In2O3 content on the structural, thermal, and mechanical hallmarks of Na2O-BaO- ZnO-Fe2O3 -P2O 5 glass systems
Authors: Ibrahim S. , Khattari Z. Y. , Mahdy Ebrahim A. 
Published: April 2024

Abstract

Six glass compositions in the form 20Na2O–15BaO–10ZnO–(9–x) Fe2O3–xIn2O3–46P2O5 in which 0 ≤ X ≥ 9 mol% were synthesized using a traditional melting method at ambient conditions. In these glass systems, In2O3 was used to partly substitute Fe2O3. The impact of the In2O3 content on the structural, thermal, and mechanical properties of the glasses was investigated. Complete characterizations have been accomplished using XRD, DSC, and measurements of the density and molar volume. Elastic parameters including Poisson's ratio properties were also studied. The XRD patterns reflect the amorphous nature of the examined samples. The measured glass density was linearly increased (3.57–3.83 g/cm3), while the calculated molar volume was linearly decreased (34.48–34.11cm3/mol). The DSC examination points out that the indium ions mostly take part in network-forming positions and increase the rigidity of the glass network. Also, as inferred from the DSC data, the thermo-physical parameters Tg, Tp, and glass stability (∆GS) increased nearly proportionately as In2O3 was added, whereas the heat capacity change (∆Cp) was inversely related. Regarding the mechanical calculations, all elastic parameters decreased as a result of compositional In2O3/Fe2O3 modifications. Overall, these findings offer crucial insights into the intricate interplay between composition and properties in glasses, with potential implications spanning various fields, from materials science to engineering applications
Exploring the Relative Economics of Mustard Plant under Various Treatments
Authors: Rafeeq Foumy N , Sharma Rohit 
Published: April 2024

Abstract

All the major plant nutrients viz., nitrogen, phosphorus and potassium play important role in increasing the production of mustard. A major part of fertilizer nitrogen applied is lost as NH3 through volatilization. The optimum supply of phosphorus to the plant stimulates root development and growth thereby helps to establish seedling quickly and also reduces the harmful effect of excess nitrogen in plants. Potassium helps in maintaining a normal balance between carbohydrates and proteins. Economics of each treatment in relation to fertilizers was worked out taking into account the current prices of produces, fertilizers and its expenditure involved in all kinds of operations as per treatment on per hectare basis in ha ₹-1 and the cost of cultivation is calculated where, gross returns, net returns and benefit cost ratio was considered. Economic returns were worked out by calculating operational cost of individual treatment. A field experiment was initiated during rabi, 2021-22 at Research Farm, Vivekananda Global University, Jaipur. The experiment was laid out in factorial randomized block design with three replications comprising of three fertilizer treatments viz. (F1) 0 kg ha-1, (F2) 60 kg N + 30 kg P2O5 ha-1 and (F3) 60 kg N + 30 kg P2O5 + 20 kg K2O ha-1 as first factor. On the basis of experimental finding summarized, Marked improvement in growth, yield traits and yield, quality and nutrient uptake of mustard were observed with application of (F3) 60 kg N + 30 kg P2O5 + 20 kg K2O ha-1. On the basis of B: C ratio, application of F3) 60 kg N + 30 kg P2O5 + 20 kg K2O ha-1.
Coating Layer Design Principles Considering Li Chemical Potential Distribution within Solid Electrolytes in Solid-State Batteries
Authors: Kimura Yuta , Fujisaki Takaya , Shimizu Tetsuya , Nakamura Takashi , Iriyama Yasutoshi , Amezawa Koji 
Published: April 2024

Abstract

Introducing a coating layer (CL) at an active material (AM)/solid electrolyte (SE) interface is a pivotal approach to ensure interfacial stability in solid-state batteries (SSBs), thereby improving their durability and performance. To thermodynamically protect the interface, CLs must not only be chemically compatible with the SE and AM but also maintain Li chemical potential (µLi) at the SE/CL interface within the electrochemical window of the SE. However, a general CL design principle to achieve this remains unestablished. Here we theoretically elucidate the µLi distribution across the SE and CL in SSBs and examine the requirements for CLs to thermodynamically protect SEs. We show that the protective capability of CLs is not solely determined by their intrinsic characteristics and chemical compatibility with SEs and AMs, but is also governed by the µLi distribution within the SE and CL. We propose a quantitative approach based on the µLi distribution within the SE and CL to determine the required characteristics and geometries of CLs that ensure interfacial thermodynamic stability while minimizing ohmic resistance in SSBs, providing insights for CL design.
Structural Analysis of Si-Doped Amorphous In2O3: Insights from Quantum Beam Measurements and Computer Simulations
Authors: Shuseki Yuta , Fujiwara Akihiko , Mitoma Nobuhiko , Kizu Takio , Nabatame Toshihide , Tsukagoshi Kazuhito , Onodera Yohei , Masuno Atsunobu , Ohara Koji , Kohara Shinji 
Published: April 2024

Abstract
The structural properties and thermal stability of Si-doped amorphous indium oxide (ISO) were investigated via experimental characterization and computational modeling techniques. The total structure factors, S(Q), and reduced pair distribution functions, G(r), were calculated for both annealed and pristine ISO samples, revealing the distinct structural features induced by Si doping and thermal treatment. Although the pristine ISO samples exhibited halo patterns indicative of an amorphous structure, annealing at 600°C led to pronounced Bragg peaks, suggesting that the sample was crystallized. However, an ISO with a higher Si content (20 at.%) retained its amorphous structure even after annealing, highlighting the role of Si-doping in enhancing the thermal stability. Classical molecular dynamics–reverse Monte Carlo simulations were employed to elucidate the structure of pristine ISO samples, revealing good agreement with the experimental data. Furthermore, the partial structure factors, Sij(Q), and partial pair distribution functions, gij(r) demonstrate the influence of Si doping on atomic correlations and density changes in the ISO. Polyhedral connectivity analysis suggests that the fraction changes of edge sharing due to Si doping affect the thermal stability of ISO and that SiO4 tetrahedra play a crucial role in inhibiting crystallization.
On the Neutrality of Profit Taxation under International Competition
Authors: Kuo Horn-In , Ueng K. L. Glen , Lin Yan-Shu , Shih Pei-Cyuan 
Published: April 2024

Abstract

This paper investigates the neutrality of profit taxation under international competition. When the foreign entry mode is export, profit tax neutrality always holds under an oligopolistic market. However, profit tax neutrality only holds if the privatization policy is optimized under a mixed oligopolistic market. Furthermore, profit tax neutrality is irrelevant to whether the import tariff policy is endogenized. However, profit tax neutrality will not hold if there is FDI, even when the privatization policy and the import tariff policy are optimized.
JEL classification: H21, L11, L22, L23
Experimental investigations on WEDM performance characteristics of FGH99 powder metallurgy superalloy
Authors: Qian Chuan , Zhao Ming , Li Benkai , Zhao Biao , DING Wen-Feng , Cui Hailong 
Published: April 2024

Abstract

In response to challenges posed by conventional machining methods, an exploratory experimental investigation was conducted to assess the effectiveness of wire electric discharge machining (WEDM) in fabricating turbine disc slots from powder metallurgy superalloy FGH99. The present study conducted a single-factor experiment on WEDM using FGH99 alloys, with the aim of investigating the impact of different WEDM parameters on the material removal rate, surface roughness, and surface morphology. Additionally, the analysis encompassed the characterization of both the heat-affected zone and plastic deformation zone on the workpiece surface. Results show that there is a positive correlation between surface roughness and variables such as pulse width, pulse gap, servo voltage, and wire tension. Conversely, wire speed exhibits an inverse relationship with surface roughness. Notably, the impact of pulse width on surface roughness surpasses that of other parameters. Metallographic examination reveals that under the selected process parameters, while ensuring the efficiency of material removal, superior machining quality was achieved. The absence of conspicuous recast layers on the workpiece surface, with an average thickness of the plastic deformation layer measured at 3.97 µm, indicating favorable processing outcomes. The aforementioned findings provide valuable experimental insights into the WEDM process of FGH99 alloys and offer foundational engineering data for the fabrication of turbine disc slots made from this material.
Moiré superlattices of antimonene on a Bi(111) substrate with van Hove singularity and Rashba-type spin polarization
Authors: Uchihashi Takashi , Nakamura Tomonori , Chen Yitao , Nemoto Ryohei , Qian Wenxuan , Fukushima Yuto , Kawaguchi Kaishu , Mori Ryo , Kondo Takeshi , Yamaji Youhei , Tsuda Shunsuke , Yaji Koichiro 
Published: April 2024

Abstract

Moiré superlattices consisting of two-dimensional (2D) materials have attracted immense attention because of emergent phenomena such as flat band-induced Mott insulating states and unconventional superconductivity. However, the effects of spin-orbit coupling (SOC) on these materials have not yet been fully explored. Here,we show that single- and double-bilayer (BL) Sb honeycomb lattices, referred to as antimonene, form moiré superlattices on a Bi(111) substrate due to lattice mismatch. Scanning tunnelling microscopy (STM) measurements reveal the presence of spectral peaks near the Fermi level, which are spatially modulated with the moiré period. Angle-resolved photoemission spectroscopy (ARPES) combined with density functional theory (DFT) calculations clarify the surface band structure with saddle points near the Fermi level, which allows us to attribute the observed STM spectral peaks to the van Hove singularity. Moreover, spin-resolved ARPES measurements reveal that the observed surface states are Rashba-type spin-polarized. The present work has significant implications in that Fermi surface instability and symmetry breaking may emerge at low temperatures, where the spin degree of freedom and electron correlation also play important roles.
Emergence of topological bimerons in monolayer CrSBr
Authors: Yang Baishun , Han Xiufeng , Picozzi Silvia 
Published: April 2024

Abstract

The rich and fascinating physics of topological spin textures in van der Waals two-dimensional magnets has motivated recent growing interests, though a comprehensive understanding remains elusive. Here, by atomistic simulations on monolayer CrSBr, we find two different magnetic phases emerging under non-equilibrium conditions at a standard ferromagnetic transition Tc and at a distinct lower temperature T*. Moreover, the real-space analysis of the spin texture reveals the emergence of metastable topological bimeron defects below T*, showing an algebraic-like decaying spin-spin correlation function. The Dzyaloshinskii-Moriya interaction, induced by the local site asymmetry in the centrosymmetric CrSBr monolayer, is proved to be the origin of the bimerons formation. Furthermore, the increasing bimerons density upon increasing the cooling rate follows a Kibble-Zurek behavior, suggesting a handle to drive and control topological bimerons below T*. Our results put forward CrSBr as an important candidate for the investigation of dynamical behavior of bimerons in vdW magnets.
Functionalization of liposomes with ApoE-derived peptides affects cellular uptake and drug transport to atherosclerotic plaque
Authors: chen ling , zhang tingjun , Rong Cai , xu zhengming , tang xiaoxue , Hu Houxiang 
Published: April 2024

Abstract

Purpose
Nanomedicine has gathered significant attention in atherosclerosis. However, there remains an apparent gap between laboratory discovery and clinical translation of nanomaterials. Therefore, we constructed a new nanomaterial that selected liposomes as drug-delivery carriers. and modified with Apolipoprotein E (ApoE) peptides which may alleviate atherosclerotic plaque to seek a novel idea about treatment of atherosclerosis .
Methods
We successfully constructed nanoparticles loaded with Atorvastatin and modified them with aE15A (ApoE peptide) (Lip@A@15A). In vitro, the study of cellular uptake of nanomaterials by macrophages was detected by Confocal laser scanning microscopy (CLSM), and concentrations of inflammatory factors were detected using Enzyme-linked Immunosorbent Assay. In vivo, ApoE-/- mice were used to construct atherosclerotic models that were treated with many reagents, including Lip@A@15A, in which the stability of atherosclerotic plaque in aortas and the macrophage-derived foam cells were observed by oil “O” and Masson staining.
Results
Lip@A@15A showed low toxicity in an in vitro cytotoxicity test and had the highest phagocytic efficiency by macrophages compared to liposomes and nanoparticles loaded with atorvastatin (Lip@A). Therefore, the function of lipid phagocytosis and the levels of IL-1βand TNF-αin macrophages treated with Lip@A@15A were the lowest compared with that of macrophages treated with the other three reagents (P<0.05). More importantly, Lip@A@15A may be localized in the aortic intima. Lip@A@15A markedly improved plaque stability and inhibited plaque rupture compared with mice treated with other reagents.
Conclusion
Relative to Lip@A, Lip@A@15A more significantly enhanced endocytosis by macrophages and impeded inflammatory factors from macrophages. In addition, it actively targeted atherosclerotic plaques and improved plaque stability.
Study on the myopia control effect of OK lens on children with different corneal curvature
Authors: Feifei Shi , Feidi Li , Qunwu Tang , Huifeng Wu 
Published: April 2024

Abstract

Objective: To explore the effect of OK lens on myopia control in children with different corneal curvature.
Method: A total of 178 myopic children admitted to our hospital from April 2019 to July 2021 were selected and grouped according to the baseline (at enrollment), and the children were divided into three groups, namely axial group (corneal curvature 41.5D, n=58), curvature group (corneal curvature 44D, n=55), and mixed group (41.5D corneal curvature 44D, n=65). All the children were treated with ok lens; comparing the growth rate of refraction, axial length, corneal curvature and axial axis respectively, and analyzing the prevention and control effect of myopia in different cycles and whether the prevention and control effect of different types of myopia were different.
Result: The axis and refraction of the three groups improved within 2 years after wear, but the corneal curvature in the three groups showed a decreasing trend; After comparing the refraction, corneal curvature and axial length after wear, the refraction, corneal curvature and axial length were significantly better than those before wear (P <0.05). The growth rate of the axial axis of patients in the half-annual cycle decreased significantly, and the increase of axial axis also showed a decreasing trend. The difference between the increase of axial axis in the half year, 1 year, 1.5 years and 2 years after wearing the mirror was not significant (P> 0.05). In addition, corneal curvature in all patients in the study decreased after lens wear, and there was significant differences in corneal curvature between the axial and curvature groups (P <0.05). At the same time, the axial growth was significantly higher than that in the curvature and mixed groups (P <0.05).
Conclusion: There is a close correlation between corneal curvature and the effectiveness of OK lens treatment. Compared to children with flat corneal curvature, OK lens has a more ideal effect on controlling the axial length of the eyes in children with steep corneal curvature, but has less impact on naked eye vision.
Reduced protein levels in latex gloves: key to lowering sensitization risks among health workers; a cross-sectional analytical study
Authors: Ngamchokwathana Chatpong , Chaiear Naesinee , Sakdapipanich Jitladda , Dechyotin Sumalai , Sripra Somsamai , Khajornpipat Prapassorn 
Published: April 2024

Abstract
Background
Health workers frequently rely on latex gloves as personal protective equipment protects against biological hazards. However, the use of latex gloves has also given rise to a noteworthy occupational health concern—latex allergy. This issue is particularly associated with powdered, protein, and allergen levels in latex gloves. Recent advancements in latex glove manufacturing have led to reduced levels of extractable proteins, a known factor triggering allergic reactions. This study aimed to compare latex sensitization between nursing staff using low-protein and high-protein latex gloves at a tertiary university hospital in Thailand.
Methods
A cross-sectional analytical design was employed, categorizing participants into two groups based on glove exposure. 1) the low protein group consisted of participants who were only exposed to non-powdered latex gloves with extractable protein levels below 50 µg/g (< 9.9–36.7 µg/g), while 2) the high protein group comprised individuals who were exposed to powdered latex gloves with extractable protein levels above 50 µg/g (53.0–56.9 µg/g). The sample size comprised 163 individuals in the low protein group and 318 in the high protein group (1:2). Latex allergy symptoms and sensitization were assessed using a self-administered questionnaire and latex-specific IgE measurement (ImmunoCAP). Data analysis involved descriptive and inferential statistics, including odds ratios and 95% confidence intervals.
Results
Demographic data was mostly similar in both exposure groups except for age. No significant differences in latex sensitization between the low and high protein groups were found via latex-specific IgE measurement (crude OR 1.90, 95% CI 0.5 to 7.18), potentially attributed to lower extractable protein levels in powdered latex gloves compared to previous studies. In contrast, the low protein group exhibited significantly fewer current latex allergy symptoms in both bivariate (crude OR 0.24; 95%CI 0.06 to 0.74) and multiple variable analysis (adjusted OR 0.18; 95%CI 0.04 to 0.86).
Conclusions
This study underscores the importance of using non-powdered and low-protein latex gloves to reduce latex allergy symptoms while emphasizing the need for further investigation into the relationship between extractable protein levels in addition to the attempt of the major allergen removal and latex sensitization amid evolving glove manufacturing practices.
Electrical conductivity of ZrCl4 solutions in the molten LiCl-KCl eutectic
Authors: Salyulev Alexander B. , Potapov Alexei M. 
Published: April 2024

Abstract

The electrical conductivity of (LiCl-KCl)eut.– ZrCl4 molten mixtures has been studied as a function of the ZrCl4 concentrations (0–30 mol. %) at the temperature ranging from 764 to 1075 K and gradual zirconium tetrachloride concentration growth of ~ 5 mol. %. For these measurements a conductometric cell of an original construction has been used. The electrical conductivity of the formed mixtures was found to range from 0.9 to 2.8 S/cm. The temperature elevation resulted in the increase in electrical conductivity, whereas the increased ZrCl4 concentration resulted in the decrease in the melt electrical conductivity. The newly determined results on the electrical conductivity have been compared with those previously obtained for other zirconium-containing molten systems and discussed considering the available data on the structure of such melts. The liquidus line has been first constructed for the (LiCl-KCl)eut. – ZrCl4 quasi-binary system at the zirconium tetrachloride concentrations reaching 30 mol. %.
Code Change and Smell Techniques for Regression Test Selection
Authors: Mori Allan , Paiva Ana C. R. , Souza Simone R. S. 
Published: April 2024

Abstract

Regression testing is a selective retesting of a system or component to verify that modifications have not induced unintended effects and that the system or component maintains compliance with the specified requirements. However, it can be time-consuming and resource-intensive, especially for large systems. Regression testing selection techniques can help address this issue by selecting a subset of test cases to run. The Change Based technique selects a subset of the existing test cases and executes modified classes. Besides effectively reducing the test suite, this technique may reduce the capability of revealing faults. From this perspective, code smells are known to identify poor design and software quality issues. Some works have explored the association between smells and faults with some promising results. Inspired by these results, we propose combining code change and smell to select regression tests and present eight techniques. Additionally, we developed the Regression Testing Selection Tool (RTST) to automate the selection process using these techniques. We empirically evaluated the approach in Defects4J projects by comparing the techniques' effectiveness with the Change Based and Class Firewall as a baseline. The results show that the Change and Smell Intersection Based technique achieves the highest reduction rate in the test suite size but with less class coverage. On the other hand, Change and Smell Firewall technique achieves the lowest test suite size reduction with the highest fault detection effectiveness test cases, suggesting the combination of smells and changed classes can potentially find more bugs. The Smell Based technique provides a comparable class coverage to the code change and smell approach. Our findings indicate opportunities for improving the efficiency and effectiveness of regression testing and highlight that software quality should be a concern throughout the software evolution.