bluuebunny/crossref_metadata_2025_split huggingface dataset:
Structural and biochemical characterization of an encapsulin‐associated rhodanese from Acinetobacter baumannii
Authors: Benisch Robert , Giessen Tobias W. 
Published: July 2024

AbstractRhodanese‐like domains (RLDs) represent a widespread protein family canonically involved in sulfur transfer reactions between diverse donor and acceptor molecules. RLDs mediate these transsulfuration reactions via a transient persulfide intermediate, created by modifying a conserved cysteine residue in their active sites. RLDs are involved in various aspects of sulfur metabolism, including sulfide oxidation in mitochondria, iron–sulfur cluster biogenesis, and thio‐cofactor biosynthesis. However, due to the inherent complexity of sulfur metabolism caused by the intrinsically high nucleophilicity and redox sensitivity of thiol‐containing compounds, the physiological functions of many RLDs remain to be explored. Here, we focus on a single domain Acinetobacter baumannii RLD (Ab‐RLD) associated with a desulfurase encapsulin which is able to store substantial amounts of sulfur inside its protein shell. We determine the 1.6 Å x‐ray crystal structure of Ab‐RLD, highlighting a homodimeric structure with a number of unusual features. We show through kinetic analysis that Ab‐RLD exhibits thiosulfate sulfurtransferase activity with both cyanide and glutathione acceptors. Using native mass spectrometry and in vitro assays, we provide evidence that Ab‐RLD can stably carry a persulfide and thiosulfate modification and may employ a ternary catalytic mechanism. Our results will inform future studies aimed at investigating the functional link between Ab‐RLD and the desulfurase encapsulin.
Novel acrylamide‐based baits for effective control of subterranean termites (Blattodea: Rhinotermitidae)
Authors: Abbas Sohail , Alam Aleena , Abbas Muneer , Xiao Feng , Jiali Liu , Daood Umar , Hafeez Faisal , Shakeel Muhammad , Ali Jamin , Khan Khalid Ali , Ghramh Hamed A. , Romano Donato , Ri Zhao Chen 
Published: July 2024

AbstractBACKGROUNDAcrylamide‐based bait has super water absorption making it highly attractive to subterranean termites that are lured by wood with high water content. This study investigated the control efficiency of these baits on subterranean termites. In particular, we evaluated the water‐absorption capacity, attractiveness to subterranean termites, and control efficiency of these baits on subterranean termites through wooden blocks (Populus deltoides and three types of particleboards).RESULTSThe results indicated a substantial water absorption capacity of acrylamide (70.6%; control: 14.8%) and a strong attraction for feeding subterranean termites (P. deltoides: 198 highest; 81 lowest subterranean termites individuals; combination of neem leaves and walnut shells: 168 highest; 36 lowest subterranean termites individuals). When acrylamide was combined with boric acid at the highest concentration, it resulted in the lowest wood consumption rates (P. deltoides: 24.1%; control: 63.8%, combination of neem leaves and walnut shells: 32.5%; control: 62.1%).CONCLUSIONSIn conclusion, this research supports the commercial viability of employing innovative acrylamide‐based toxic baits and particleboards for subterranean termite management. © 2024 Society of Chemical Industry.
Analyzing the spatiotemporal habitat colonization dynamics of the common vole (Microtus arvalis Pallas) in Castilla y León, northwest Spain, using a hotspot‐based approach†
Authors: Sánchez Nilda , Plaza Javier , García‐Ariza Carmen , Pérez‐Sánchez Rodrigo , Baños‐Herrero Ana , Pallavicini Yesica , Caminero‐Saldaña Constantino 
Published: July 2024

AbstractBACKGROUNDThe common vole is an agricultural pest and population outbreaks have caused significant crop damage in the agricultural areas of the west‐central part of the Iberian Peninsula (Spain) during the last few decades. Thus, monitoring is imperative to gain a comprehensive insight on its spatiotemporal habitat colonization dynamics. This work was performed on a long‐term database with the primary objective of establishing an operational framework for understanding the spatial and temporal distribution of the common vole, all of it based on the Getis‐Ord statistics.RESULTSThe temporal evolution of the vole abundance index (VAI) was consistent for the three studied habitats, that is, crops, reservoirs and paths. Furthermore, the majority of common vole abundance peaks coincide with summer periods, especially in annual herbaceous crops. The spatial distribution of vole abundance exhibited a non‐random pattern, characterized by spatial clustering. Particularly, the areas with higher significance of this clustering were located at the so‐called ‘Tierra de Campos’ county, covering northern Valladolid, southern Palencia and north‐eastern Zamora provinces. Periods of major incidence and concentration were 2013–2014, 2016–2017 and 2019. Common vole temporal occupancy patterns demonstrate that colonization occurred simultaneously in alfalfa reservoirs and dispersion paths, both preceding settlement in annual herbaceous crop plots.CONCLUSIONThe geographic information system (GIS)‐hotspots‐based methodology proposed here can be valuable for stakeholders involved in integrated management of the common vole, serving as a detector of pest‐prone areas in both space and time. These hotspots are useful for predicting future surveillance areas that accurately reflect pest colonization patterns. It was found that common vole abundance along dispersal paths acts as a source of dissemination, preceding the risk of colonization in annual herbaceous crop plots. © 2024 The Author(s). Pest Management Science published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.
Causal dependencies and Shannon entropy budget: Analysis of a reduced‐order atmospheric model
Authors: Vannitsem Stéphane , Pires Carlos A. , Docquier David 
Published: July 2024

AbstractThe information entropy budget and the rate of information transfer between variables is studied in the context of a nonlinear reduced‐order atmospheric model. The key ingredients of the dynamics are present in this model; namely, the baroclinic instability, the instability related to the presence of an orography, the dissipation related to the surface friction, and the large‐scale meridional imbalance of energy. For the parameters chosen, the solutions of this system display a chaotic dynamics reminiscent of the large‐scale atmospheric dynamics in the extratropics. The detailed information entropy budget analysis of this system reveals that the linear rotation terms play a minor role in the generation of uncertainties compared with the orography and the surface friction. Additionally, the dominant contribution comes from the nonlinear advection terms, and their decomposition in synergetic (covariability) and single (impact of each single variable on the target one) components reveals that for some variables the covariability dominates the information transfer. The estimation of the rate of information transfer based on time series is also discussed, and an extension of the Liang's approach to nonlinear observables is proposed.
Multimode high‐dimensional time series clustering and monitoring for wind turbine SCADA data
Authors: Yang Luo , Wang Kaibo , Zhou Jie 
Published: July 2024

AbstractThe operating process of complex systems usually manifest in multiple distinct operating modes. In the case of a wind turbine, for example, its operating mode is highly influenced by the wind condition, which changes dynamically in natural environment. The SCADA system plays a crucial role in collecting various parameters from wind turbines, facilitating the differentiation, and modeling of distinct operating modes. However, the challenge lies in the excessive dimensionality of variables in SCADA data, making modeling efforts both intricate and inefficient. In this study, we leverage the engineering knowledge on the hierarchical structure of the variables in wind turbine, and propose a novel method to efficiently cluster the data temporally by operating modes. Our methodology involves initially clustering variables according to subsystems and implementing temporal clustering within each subsystem. Subsequently, we introduce a novel graph neural network to extract and concatenate features from all subsystems, enabling the discrimination of the operational mode of the entire system. Finally, we model these features to make predictions of the output power, and the prediction residual can be used for monitoring. Performance evaluations on both numerical experiments and real‐world wind turbine datasets attest to the effectiveness and superiority of the proposed methods.
Two‐dimensional ammonia‐linked COF structures with different substituents for the adsorption and separation of sulfur hexafluoride: A theoretical study
Authors: Shen Kun , Ning Junjie , Zhao Rui , Gao Kunqi , Yin Xiangyu , Hou Linxi 
Published: July 2024

AbstractAs one of the most potent greenhouse gases, SF6 has a significant economic and environmental impact on the purification and recovery of exhaust gases from the semiconductor industry. The adsorption and separation performance of SF6 on a two‐dimensional covalent organic framework TAT‐COFs‐1‐AB with different functional groups (SO3H, Et, NH2, OMe, OH, H) was investigated by using grand canonical Monte Carlo (GCMC) simulations and density functional theory (DFT) calculations. The results show that the adsorption at low pressure depends on the interactions between the SF6 and COF frameworks, while at high pressure it is mainly affected by the porosity. The highest adsorption capacity of 8.44 mmol/g (298 K, 100 kPa) is exhibited by TAT‐COF‐1‐AB‐H, which has the highest porosity. Chemical functionalization was found to be effective in enhancing the SF6/N2 selectivity. Among all the functionalized COFs, TAT‐COF‐1‐AB‐NH2, with the highest specific surface area and strong heat of adsorption, showed the highest selectivity. The simulation of self‐diffusion also shows consistent results with the GCMC simulation. The findings highlight that the adsorption capacity is influenced by substituent and porosity, with SF6 showing a consistent preference for adsorption at hollow sites, as evidenced by binding energy and charge transfer analyses.
Leveraging on supply chain‐oriented technology engine for green initiatives adoption
Authors: Cerchione Roberto 
Published: July 2024

AbstractLeveraging on the natural‐resource‐based view (NRBV) theory, this paper provides an overview on the diffusion of green initiatives among LSPs analysing the degree of diffusion of intra‐ and inter‐organisational green practices and technological systems adopted by LSPs operating in three European countries. A structured literature review on the topic was conducted to define a structural schema to analyse the intra‐ and inter‐organisational green practices and technological systems adopted by LSPs. Then, a cross‐country analysis was conducted in a sample of about 1000 LSPs operating in Germany, Italy and UK to highlight their degree of diffusion, as well as the homogeneity and differences among LSPs belonging to different European countries. The process of diffusion of green initiatives follows an evolutionary process characterised by misalignment problems. Despite the results of the cross‐country analysis highlight homogeneities and differences between the three countries, LSPs operating in the three countries adopt inter‐organisational technological systems that could be exploited to increase inter‐organisational green practices and overcome misalignment problems coherently with the NRBV. This means that LSPs operating in the three countries have a supply chain‐oriented technology engine that could be better exploited to support supply chain green practices and overcome the misalignment.
N‐doped Porous ZIF@PDA/Pt Catalysts with Ultra‐Low Pt for Methanol Oxidation
Authors: Chen Yuting , Niu Fu , Sun Wei , Liu Chunyu , Zhang Yinuo , Xu Chuanyan , Ren Guohong , Liu Zhongsu , Liu Xiaohong 
Published: July 2024

AbstractMetal‐organic frameworks (MOFs) materials, due to their unique porous structure, large surface area, low density, and customizable ligands, have the potential to serve as catalytic carriers. They can address the limitations of pure platinum (Pt), including susceptibility to toxicity and poor stability during catalytic processes. In this study, ZIF‐8@ZIF‐67 derived N‐doped carbon‐loaded ultra‐low Pt catalysts (ZIF@PDA/Pt‐x‐y) were prepared using zeolitic imidazolate frameworks (ZIFs) as carriers. Meanwhile, the effects of dopamine hydrochloride (DA) incorporation and reaction temperature on the topography structure and electrocatalytic properties of the synthesized samples were mainly investigated. The introduction of polydopamine (PDA) relieved the loss of the nitrogen source of ZIF due to high temperature. The electrocatalytic performances of synthetic samples for methanol oxidation were investigated using electrochemical methods, and ZIF@PDA/Pt‐5‐900 exhibited the most favorable catalytic effect. Compared to other samples and the Pt/C catalyst (20 %), ZIF@PDA/Pt‐5‐900 demonstrated the largest electrochemically active surface area (ECSA, 66.25 m2 mgPt−1), higher electrocatalytic amount activity (1719.28 mA mgPt−1) and superior stability. Overall, this finding offers a new approach for preparing catalysts for direct methan ol fuel cells (DMFCs).
Discovery of New Heteroaryldihydropyrimidine Compounds as HBV Capsid Protein Inhibitors Based on QSAR, Molecular Docking and Molecular Dynamics Simulations**
Authors: Tong Jian‐Bo , Xing Xiao‐Yu , Zhang Ya‐Kun , Gao Peng , Liu Yuan , Zhang Xing , Chang Ze‐Lei , Yan Jing , Yang Yu‐Lu , Wang Chun‐Ying , Ding Jing‐Yan 
Published: July 2024

AbstractHepatitis B virus (HBV) infection is a major global public health problem and a serious threat to human health. The assembly of the HBV outer shell protein is an important step in the HBV life cycle. Influencing the assembly of core proteins to block viral DNA replication has become a popular target for anti‐HBV drug development. In this study, 47 heteroarylpyrimidine (HAP) compounds were investigated by QSAR, and Topomer CoMFA and HQSAR models with strong predictive ability were developed. Eight new compounds with high activity were successfully designed by searching R groups in Topomer Search. The results of molecular docking and ADMET performance prediction showed that all these compounds have good docking scores and potential medicinal values. To further understand the possible conformations and interactions of the compounds at the protein active site, we performed molecular dynamics simulations of the four compounds with high docking scores and confirmed that these complexes have stable binding conformations by free energy mapping. The free energy calculations verified the stable binding results. These results provide an important reference and theoretical basis for the design and development of effective heteroaryldihydropyrimidine analogs as potential HBV capsid inhibitors.
Efficient Elimination of Co (II) Ions from Watery Solutions Utilizing Eco‐Friendly, Inexpensive, Natural, and Modified Potato Peels
Authors: Altunkaynak Yalçın , Canpolat Mutlu 
Published: July 2024

AbstractThis study is concerned with the physicochemical investigation of cobalt (II) sorptions from aqueous solution by potato peel (PP) and NaOH/CaCl2/C2H5OH‐modified potato peel (MPP). The sorption conditions of PP and MPP under optimized conditions were optimized according to the maximum effects of the main factors affecting the sorption processes (PP and MPP dosage, sorbate concentration, interaction time, and temperature) at pH 6.78. The kinetic and equilibrium experimental sorption data of the studied sorbates were simulated using commonly used models and were found to fit well with pseudo‐second‐order and Langmuir models. The Co(II) ion adsorption capacity of PP was determined as 12.25, 16.44, and 20.74 mg/g, respectively, at various temperatures (25, 35, and 45 °C), while the adsorption capacity of MPP under the same conditions was determined as 41.49, 52.35, and 62.50 mg/g. Thermodynamic parameters determined for each sorption system showed that the sorption processes were endothermic and spontaneous. The results of this study emphasize that both PP and MPP can be used as effective sorbents for removing pollutants from water.
Evaluation of Phytochemicals for Anti‐Tubercular Potential Targeting Enoyl‐Acyl Carrier Protein Reductase (InhA): An In Silico Approach
Authors: Gupta Poonam , Sarfraz Aqib , Yadav Jyoti , Singh Palak , Khan Feroz 
Published: July 2024

AbstractTuberculosis (TB) caused by the Mycobacterium tuberculosis (MTB) pathogen is a serious contagious illness that endangers the public's health. However, TB is treatable but due to the result of ineffective and protracted medication, MDR‐MTB and XDR‐MTB were able to develop, making their eradication highly challenging and necessitating potential treatments to be cured. This study aimed to identify the novel inhibitor for the InhA enzyme, a potential target of MTB. Initially, 2721 phytochemicals libraries were screened for ADME/Tox profiling and 49 phytochemicals were filtered out. Moreover, these phytochemicals with reference inhibitor triclosan were docked against InhA (PDB ID: 1BVR)., were showing binding energies ranging from −9.16–−6.3 kcal/mol, whereas triclosan showed −6.90 kcal/mol of binding energy. The docking results reveal that irilone (−9.16 kcal/mol) and aurantio‐obtusin (−8.84 kcal/mol) exhibit promising binding energy and perfectly occupy the binding site of InhA. Furthermore, molecular dynamics simulation (MDS) and MMGBSA studies showed better affinities of selected compounds in terms of stability, compactness, flexibility, and total BFE in complexes with InhA. This study concluded that irilone and aurantio‐obtusin could be promising InhA inhibitors based on their impressive pharmacokinetic profiling, toxicity, binding affinity, and stability. However experimental validation is a subject of further research.
Synergistic Effects of In‐Situ‐Formed Multivalent Titanium and Mg2Ni for Improving the Hydrogen‐Storage Properties of MgH2
Authors: Wang Yazhou , Wang Shunxiang , He Qingjie , Sun Weiqi , Wu Jiaao , Xia Yongpeng , Xiang Cuili , Zou Yongjin , Xu Fen , Sun Lixian 
Published: July 2024

AbstractMagnesium hydride (MgH2) has gained significant consideration as a cost‐effective solid‐state hydrogen‐storage material with a substantial hydrogen capacity. However, its practical applications are impeded by its poor kinetics and high thermal stability. In this study, we employed a hydrothermal method and high‐temperature calcination to prepare well‐dispersed NiTiO3 nanoparticles smaller than 20 nm. Next, we investigated the effect of the NiTiO3 nanoparticles for educating the hydrogen storage performance of MgH2. The synergistic catalytic effect of multivalent titanium and Mg2Ni/Mg2NiH4 enhanced hydrogen storage performance of the MgH2 system. The addition of 5 wt % NiTiO3 lowered the initial hydrogen evolution temperature of MgH2 to 194 °C. After 12 minutes at 275 °C, the 5 wt % NiTiO3‐MgH2 composites released 6.1 wt % of hydrogen. The dehydrogenation activation energy (Ea) of the 5 wt % NiTiO3‐MgH2 composites decreased significantly to 38.78±2.1 kJ/mol. Furthermore, hydrogen uptake of 5 wt % NiTiO3‐MgH2 at 125 °C reaches 5.1 wt % in 300 s under hydrogen pressure of 20 bar. These findings introduce an innovative concept for preparing high active catalysts for improving the dehydrogenation/hydrogenation kinetics of MgH2.
Innovative Nanocomposite Coating for Aluminum Alloy in the Aircraft Manufacturing Industry with Increased Mechanical Strength, Flame Retardancy, and Corrosion Resistance
Authors: Xavier Joseph Raj 
Published: July 2024

AbstractNanocomposites containing impermeable two‐dimensional materials are of significant interest for protecting metals against corrosion. Incorporating 4‐aminobutyltriethoxysilane (ABES) functionalized tantalum nitride (TaN) into a coating matrix enhances the barrier effect due to TaN's notable chemical and thermal stability. When integrated with graphitic carbon nitride (GCN) in polyurethane (PU), functionalized TaN significantly improves corrosion resistance and fire‐retardant capabilities. Electrochemical evaluations of aluminum coated with varying amounts of functionalized TaN/GCN in PU demonstrated substantial enhancements in protective behavior in chloride environments. The PU nanocomposite exhibited superior flame retardancy, with significant reductions in peak heat release rate (PHRR), total heat release (THR), and total smoke production (TSP) compared to pure PU. Flame retardancy tests demonstrated increased thermal stability, attributed to the synergistic effects between GCN and silanized TaN. Electrochemical impedance spectroscopy (EIS) measurements showed a high coating resistance of 8.89×1011 Ω cm2 for PU/functionalized TaN/GCN, even after 40 days of electrolyte exposure. Additionally, the PU/functionalized TaN/GCN coating demonstrated exceptional water repellency, indicated by a water contact angle (WCA) of 164°. Mechanical tests revealed that PU/functionalized TaN/GCN exhibited favorable adhesion strength and hardness, maintaining integrity even under prolonged immersion. These findings suggest that this nanocomposite is a promising coating component for aerospace applications. The integration of functionalized TaN/GCN within the PU matrix presents a novel approach to developing multifunctional coatings with enhanced performance across various metrics essential for aerospace materials.
Water‐Soluble Alumina‐Coated Indium Phosphide Core–Shell Quantum Dots with Efficient Deep‐Red Emission Beyond 700 nm
Authors: Saha Avijit , Yadav Ranjana , Rivaux Céline , Aldakov Dmitry , Reiss Peter 
Published: July 2024

AbstractSolution‐processed colloidal III‐V semiconductor‐based quantum dots (QDs) represent promising and environmentally‐friendly alternatives to Cd‐based QDs in the realms of optoelectronics and biological applications. While InP‐based core–shell QDs have demonstrated efficient light‐emitting diode (LED) performance in the visible region, achieving deep‐red emission (above 700 nm) with a narrow linewidth has proven challenging. Herein, the study presents a novel strategy for synthesizing InP/ZnSe/ZnS core–shell–shell QDs tailored for emission in the first biological transparency window. The resulting QDs exhibit an emission wavelength up to 725 nm with a narrow peak full width at half maximum (FWHM) down to 107 meV (45 nm). To enhance the biocompatibility and chemical stability of the QDs, their surface is further capped with a layer of amorphous alumina resulting in an InP/ZnSe/ZnS/Al2O3 heterostructure. This surface passivation not only ensures environmental‐ and photostability but also enhances the photoluminescence quantum yield (PLQY). The alumina capping enables the aqueous phase transfer via surface ligand exchange using mercaptopropionic acid (MPA) while maintaining the initial quantum yield. The resulting QDs demonstrate a significant potential for advancing next‐generation optoelectronic technologies and bio‐applications.