bluuebunny/crossref_metadata_2025_split huggingface dataset:
Classifying protein kinase conformations with machine learning
Authors: Reveguk Ivan , Simonson Thomas 
Published: March 2024

AbstractProtein kinases are key actors of signaling networks and important drug targets. They cycle between active and inactive conformations, distinguished by a few elements within the catalytic domain. One is the activation loop, whose conserved DFG motif can occupy DFG‐in, DFG‐out, and some rarer conformations. Annotation and classification of the structural kinome are important, as different conformations can be targeted by different inhibitors and activators. Valuable resources exist; however, large‐scale applications will benefit from increased automation and interpretability of structural annotation. Interpretable machine learning models are described for this purpose, based on ensembles of decision trees. To train them, a set of catalytic domain sequences and structures was collected, somewhat larger and more diverse than existing resources. The structures were clustered based on the DFG conformation and manually annotated. They were then used as training input. Two main models were constructed, which distinguished active/inactive and in/out/other DFG conformations. They considered initially 1692 structural variables, spanning the whole catalytic domain, then identified (“learned”) a small subset that sufficed for accurate classification. The first model correctly labeled all but 3 of 3289 structures as active or inactive, while the second assigned the correct DFG label to all but 17 of 8826 structures. The most potent classifying variables were all related to well‐known structural elements in or near the activation loop and their ranking gives insights into the conformational preferences. The models were used to automatically annotate 3850 kinase structures predicted recently with the Alphafold2 tool, showing that Alphafold2 reproduced the active/inactive but not the DFG‐in proportions seen in the Protein Data Bank. We expect the models will be useful for understanding and engineering kinases.
Design of AsLOV2 domain as a carrier of light‐induced dissociable FMN photosensitizer
Authors: Felčíková Kristína , Hovan Andrej , Polák Marek , Loginov Dmitry S. , Holotová Veronika , Díaz Carlos , Kožár Tibor , Lee One‐Sun , Varhač Rastislav , Novák Petr , Bánó Gregor , Sedlák Erik 
Published: March 2024

AbstractFlavin mononucleotide (FMN) is a highly efficient photosensitizer (PS) yielding singlet oxygen (1O2). However, its 1O2 production efficiency significantly decreases upon isoalloxazine ring encapsulation into the protein matrix in genetically encoded photosensitizers (GEPS). Reducing isoalloxazine ring interactions with surrounding amino acids by protein engineering may increase 1O2 production efficiency GEPS, but at the same time weakened native FMN–protein interactions may cause undesirable FMN dissociation. Here, in contrast, we intentionally induce the FMN release by light‐triggered sulfur oxidation of strategically placed cysteines (oxidation‐prone amino acids) in the isoalloxazine‐binding site due to significantly increased volume of the cysteinyl side residue(s). As a proof of concept, in three variants of the LOV2 domain of Avena sativa (AsLOV2), namely V416C, T418C, and V416C/T418C, the effective 1O2 production strongly correlated with the efficiency of irradiation‐induced FMN dissociation (wild type (WT) < V416C < T418C < V416C/T418C). This alternative approach enables us: (i) to overcome the low 1O2 production efficiency of flavin‐based GEPSs without affecting native isoalloxazine ring‐protein interactions and (ii) to utilize AsLOV2, due to its inherent binding propensity to FMN, as a PS vehicle, which is released at a target by light irradiation.
Explore the complexity of the migration for a rural population from the Philippines using sequence and graph analysis
Authors: Mialhe François , De Longueville Florence , Henry Sabine 
Published: March 2024

AbstractThis paper focuses on the migration pathways (MP) of individuals from a rural population in the Philippines. The succession of migrations undertaken by an individual and the role of previous migration(s) in subsequent migration have received relatively little attention in migration studies. The present paper fills this knowledge gap by identifying MP types and exploring links between migrations from a life course perspective. It develops a methodological framework based on sequence and graph analysis. Based on research conducted in Bohol (Philippines) using field data, the two methods are jointly used to reveal the diversity of MP. We focused on migrations done between the ages of 15 and 30. Typical MP were identified using hierarchical clustering. Socioeconomic data collected during surveys were used to characterise the types of MP (e.g., gender, education and age). Sequence analysis revealed six types of MP: some are common across the Philippines (e.g., the circular migration towards Mindanao until the 1970s), while others are specific to the area (e.g., permanent migration toward other places in Bohol). Graphs offer alternative representations of MP that allow to consider the shape of both individual and collective MP. The approach developed here is reproducible, easy to implement and contributes to a better understanding of the complexity of migration by looking at the migrants' histories.
Neurological recovery and neurogenesis by curcumin sustained‐release system cross‐linked with an acellular spinal cord scaffold in rat spinal cord injury: TargetingNLRP3inflammasome pathway
Authors: Ghaffari Neda , Mokhtari Tahmineh , Adabi Mahdi , Ebrahimi Babak , Kamali Morteza , Gholaminejhad Morteza , Hassanzadeh Gholamreza 
Published: March 2024

AbstractIn the context of treating spinal cord injury (SCI), the modulation of inflammatory responses, and the creation of a suitable region for tissue regeneration may present a promising approach. This study aimed to evaluate the effects of curcumin (Cur)‐loaded bovine serum albumin nanoparticles (Cur‐BSA NPs) cross‐linked with an acellular spinal cord scaffold (ASCS) on the functional recovery in a rat model of SCI. We developed an ASCS using chemical and physical methods. Cur‐BSA, and blank (B‐BSA) NPs were fabricated and cross‐linked with ASCS via EDC‐NHS, resulting in the production of Cur‐ASCS and B‐ASCS. We assessed the properties of scaffolds and NPs as well as their cross‐links. Finally, using a male rat hemisection model of SCI, we investigated the consequences of the resulting scaffolds. The inflammatory markers, neuroregeneration, and functional recovery were evaluated. Our results showed that Cur was efficiently entrapped at the rate of 42% ± 1.3 in the NPs. Compared to B‐ASCS, Cur‐ASCS showed greater effectiveness in the promotion of motor recovery. The implantation of both scaffolds could increase the migration of neural stem cells (Nestin‐ and GFAP‐positive cells) following SCI with the superiority of Cur‐ASCS. Cur‐ASCS was successful to regulate the gene expression and protein levels of NLRP3, ASC, and Casp1in the spinal cord lesion. Our results indicate that using ASCS can lead to the entrance of cells into the scaffold and promote neurogenesis. However, Cur‐ASCS had greater effects in terms of inflammation relief and enhanced neurogenesis.
Assessment of safety climate perception of maintenance workers during major overhauls, outages, shutdowns or turnarounds (MoOSTs)
Authors: Yunusa‐Kaltungo Akilu , Ray Srija , AlSanad Shaikha , Sokunbi Idowu , Manu Patrick , Cheung Clara Man , Mohandes Saeed Reza 
Published: March 2024

AbstractMaintenance activities are used to sustain the reliability of physical industrial assets. However, studies indicate that some of the most devastating industrial accidents are attributable to poor safety perceptions of maintenance workers, especially during major overhauls, outages, shutdowns or turnarounds (MoOSTs). Typical MoOSTs involve the harmonisation of regular maintenance endeavours on a large scale, which in turn heighten risks of accidents and costs. Furthermore, MoOSTs are performed over short durations thereby necessitating parallel high‐risk activities by different organisations that have different perceptions of safety and possess different safety cultures. Understanding safety climate can immensely benefit MoOSTs organisations by improving the understanding of attitudes and perceptions that alleviate workplace incidents. This study aimed to establish safety climate that would boost safety culture and positively impact perceived safety performance during MoOSTs. Safety climate questionnaire survey was deployed to MoOSTs workers of leading cement plants in Nigeria. Through exploratory factor analysis, three underlying safety climate factors were identified, which helped to determine that factors such as ‛training and learning from incidents’, ‛commitment of senior management towards ensuring safety and its protocol development process’ and ‛effectiveness of incident reporting systems during MoOSTs’ were significant predictors of workers’ perceptions of safety performance. The findings also pointed out that the inter‐relationship between perceived safety performance, MoOSTs safety training and organisational commitment were positively correlated.
Dynamic modeling and reliability analysis of satellite antenna deployment mechanism based on parameter uncertainty
Authors: Wang Ke , Qian Hua‐Ming , Mi Jinhua , Xu Tianlong , Huang Hong‐Zhong 
Published: March 2024

AbstractThis study delves into the factors that affect the reliability of satellite antenna deployment mechanisms. It employs the Kolmogorov–Smirnov (K‐S) test to quantify uncertainty characteristics, leading to the acquisition of pertinent stochastic parameters. Subsequently, three‐dimensional models and finite element models of the satellite antenna deployment mechanism are established using SOLIDWORKS and ANSYS software. Modal distribution, harmonic response analysis, random vibration analysis, and deployment process simulation are conducted. Parameterized modeling of the deployment mechanism's dynamics simulation process is performed, taking into consideration parameter uncertainty. Finally, a Kriging surrogate model is utilized to formulate an approximate expression between the factors influencing the reliability of the antenna deployment mechanism and its dynamic response. Based on the general stress‐strength interference theory, a reliability analysis model is constructed. Combined with active learning algorithms, this approach achieves efficient and precise calculations of the reliability of the satellite antenna deployment mechanism.
Optical Characterization of InGaN Quantum Structures at the Nanoscale
Authors: Fu Wai Yuen , Choi Hoi Wai 
Published: March 2024

AbstractThis review paper presents an overview of the optical characterization techniques for Indium Gallium Nitride (InGaN) quantum well (QW) structures at a nanoscale. The two major techniques are reviewed—Electron Microscopy‐Cathodoluminescence (EM‐CL) and Scanning Near‐field Optical Microscopy (SNOM). It elucidates the critical role these methodologies play in revealing the complex properties of InGaN QWs, including their structural characteristics, optical properties, carrier dynamics, and the effects of defects and doping. The review highlights key findings from a variety of studies, demonstrating how EM‐CL and SNOM have contributed to the understanding of these micro‐/nano‐ structures and their potential applications in high‐efficiency optoelectronic devices.
Modification of activated carbon for enhanced treatment of per‐ and polyfluoroalkyl substances: A focused review
Authors: Okorie Chika J. , Ojeyemi Toluwalase , Egbemhenghe Abel , Ali Muhammad Qasim , Emenike Ebuka Chizitere , Iwuozor Kingsley O. , Adeniyi Adewale George 
Published: March 2024

AbstractIn response to the growing concern over the contamination of water sources by per‐ and polyfluoroalkyl substances (PFAS), the use of activated carbon (AC) for PFAS removal has garnered significant attention. However, the efficient removal of PFAS with conventional AC poses challenges due to the limited surface area and delayed absorption kinetics. This focused review provides a concise overview of the latest advancements in the modification of AC, a promising strategy for enhancing PFAS adsorption. Chemical and physical modifications, including the deposition of metal/metal oxide nanoparticles, polymer‐based coatings, surfactants, and advanced oxidation processes, were explored, offering insights into their mechanisms and effectiveness. The thorough analysis of these modified AC materials provides a valuable resource for developing efficient and sustainable strategies to address the pressing issue of PFAS contamination in water sources.
Switching‐like event‐triggered tracking control for UAH/UGV systems under external disturbance and DoS attacks
Authors: Zhang Haoran , Pan Shihao , Li Tao , Mao Zehui 
Published: March 2024

AbstractIn this article, by considering the existence of unavailable state, external disturbance, and denial of service (DoS) attacks, an anti‐disturbance trajectory tracking controller is proposed for the air‐ground system composed of unmanned autonomous helicopter (UAH) and unmanned ground vehicle (UGV). Initially, by combining the advantages of conventional event‐triggered scheme (ETS) and memory ETS, a switching‐like event‐triggered mechanism is put forward, which can induce less data transmissions without reducing control performance, and effectively restrain the DoS attacks. Second, by dividing the DoS attacks into active intervals and sleep ones, the concept of acknowledgement character technology (ACK) is presented to define the suitable types of time intervals. Third, a switching‐like dynamic ETS is introduced for the sleep intervals of DoS attacks while the ETS with fixed triggered‐threshold is exploited for the active intervals. Fourth, based on the occurrence of DoS attacks, a switching‐like observer and a normal one are respectively proposed to estimate the UGV state, the UAH state, the reference input of the UGV, and the disturbance of the UAH, which are further utilized to design the tracking controller. Fifth, an augmented closed‐loop system consisting of observation errors and tracking error is established and its stability is analyzed by using Lyapunov stability theory. Then, a sufficient condition on co‐designing the parameters of switching‐like ETS, observers, and tracking controller is presented in terms of linear matrix inequalities (LMI). Finally, the validity and superiority of the proposed control scheme are verified by resorting to simulations and comparisons.
2D and 3D Halide Perovskite‐Based Supercapacitors
Authors: Sandhu Akanksha , Chini Mrinmoy Kumar 
Published: March 2024

AbstractMetal halide perovskites (MHPs) are extremely promising materials for energy storage applications. Among them, two‐dimensional (2D) halide perovskites attract much attention for supercapacitor applications because of exciting properties such as electronic confinement, structural flexibility, attractive performance and stability. On the other hand, owing to its low exciton binding energy and long‐range carrier transport nature, three‐dimensional (3D) halide perovskites have been employed as one of the most promising supercapacitor materials. These materials have become one of the highly promising mixed electronic‐ionic material for efficient energy storage devices. 2D and 3D MHPs have distinctive physicochemical and electrochemical characteristics, and capacity to create hetero‐structures to strengthen their electrochemical capabilities. Thus, it is important to understand synthesis, properties and various electrochemical aspects of MHPs and their super‐capacitive behaviors. This review article focuses on the extensive overview of the recent developments of MHPs which have demonstrated exciting possibilities as supercapacitor materials but relatively less explored till now. Our review article comprises of synthesis processes, opto‐electronic properties, mechanism, supercapacitor performances, challenges and opportunities in brief. This review thus thoroughly discusses the importance and intriguing aspect of 2D and 3D halide perovskites as supercapacitor materials for their futuristic energy storage applications.
A Small Molecule Fluorescent Probe for the Detection of Zn2+ and Alcoholic Strength in Chinese Baijiu
Authors: Deng Linlong , Gao Yunke , Fu Shuai , Cheng Yihan , Wang Haibin , Xue Lei 
Published: March 2024

AbstractIn this study, a novel fluorescent probe DZ was designed by derivatizing from naphthaldehyde and benzoyl hydrazine. The probe exhibited a low detection limit of 1.75×10−8 mol/L for Zn2+ in ethanol systems. Due to its typical aggregation‐induced emission phenomenon, DZ showed exceptional efficacy in detecting the alcoholic strength of Chinese Baijiu, allowing for accurate differentiation between beverages with various alcohol contents in water/ethanol mixtures. In addition, DZ had been successfully utilized for the detection of Zn2+ in both test paper and environmental water samples.
Ultrafast Sunlight‐Induced Polymerization: Unveiling 2‐Phenylnaphtho[2,3‐d]Thiazole‐4,9‐dione as a Unique Scaffold for High‐Speed and Precision 3D Printing
Authors: Feng Ji , Zhang Yijun , Morlet‐Savary Fabrice , Schmitt Michael , Zhang Jing , Xiao Pu , Dumur Frédéric , Lalevée Jacques 
Published: March 2024

AbstractA series of 15 dyes based on the 2‐phenylnaphtho[2,3‐d]thiazole‐4,9‐dione scaffold and 1 compound based on the 2,3‐diphenyl‐1,2,3,4‐tetrahydrobenzo[g]quinoxaline‐5,10‐dione scaffold are studied as photoinitiators. These compounds are used in two‐ and three‐component high‐performance photoinitiating systems for the free radical polymerization of trimethylolpropane triacrylate (TMPTA) and polyethylene glycol diacrylate (PEGDA) under sunlight. Remarkably, the conversion of TMPTA can reach ≈60% within 20 s, while PEGDA attains a 96% conversion within 90 s. To delve into the intricate chemical mechanisms governing the polymerization, an array of analytical techniques is employed. Specifically, UV–vis absorption and fluorescence spectroscopy, steady‐state photolysis, stability experiments, fluorescence quenching experiments, cyclic voltammetry, and electron spin resonance spin trapping (ESR‐ST) experiments, collectively contribute to a comprehensive understanding of the photochemical mechanisms. Photoinitiation capacities of these systems are determined using real‐time Fourier transformed infrared spectroscopy (RT‐FTIR). Of particular interest is the revelation that, owing to the superior initiation ability of these dyes, high‐resolution 3D patterns can be manufactured by direct laser write (DLW) technology and 3D printing. This underscores the efficient initiation of free radical polymerization processes by the newly developed dyes under both artificial and natural light sources, presenting an avenue for energy‐saving, and environmentally friendly polymerization conditions.
Dependence of Interlayer or Sulfur Host on Hollow Framework of Lithium–Sulfur Battery
Authors: Chen Qilan , Li Junhao , Pan Jiajie , Li Tong , Wang Kaixin , Li Xu , Shi Kaixiang , Min Yonggang , Liu Quanbing 
Published: March 2024

AbstractLithium–sulfur batteries are recognized as the next generation of high‐specific energy secondary batteries owing to their satisfactory theoretical specific capacity and energy density. However, their commercial application is greatly limited by a series of problems, including disordered migration behavior, sluggish redox kinetics, and the serious shuttle effect of lithium polysulfides. One of the most efficient approaches to physically limit the shuttle effect is the rational design of a hollow framework as sulfur host. However, the influence of the hollow structure on the interlayers has not been clearly reported. In this study, the Mo2C/C catalysts with hollow(H‐Mo2C/C) and solid(S‐Mo2C/C) frameworks are rationally designed to explore the dependence of the hollow structure on the interlayer or sulfur host. In contrast to the physical limitations of the hollow framework as host, the hollow structure of the interlayer inhibited lithium‐ion diffusion, resulting in poor electrochemical properties at high current densities. Based on the superiority of the various frameworks, the H‐Mo2C/C@S | S‐Mo2C/C@PP | Li cells are assembled and displayed excellent electrochemical performance. This work re‐examines the design requirements and principles of catalyst frameworks in different battery units.
Blockchain integration in big data: Review, vision, and opportunities
Authors: Bakhtiary Vahid , Rahmani Amir Masoud 
Published: March 2024

AbstractBig data has attracted extensive attention from industries and universities during the past few years. Big data is crucial in many fields, such as business analytics, healthcare, the Internet of Things (IoT), smart home, supply chain, transportation, and fraud detection. Nevertheless, some challenges must be addressed, such as decentralization, integration, data sharing, privacy, and security. On the other hand, blockchain has numerous potential for improving big data services and applications because of its decentralized, verifiable, and anti‐tamper features. We apply the Systematic Literature Review (SLR) approach in this study to investigate blockchain integrity in big data and understand the different topics and significant areas already presented. This paper aims to analyze studies on blockchain integration in big data published between 2017 and 2022. A technical taxonomy is presented for blockchain integration into big data, including data storage, security, and applications based on the field of articles selected by the SLR method. Finally, the achievements and shortcomings of each study are discussed, and future research challenges and open issues related to blockchain integration in big data are highlighted.
Shearing performances of the detachable prefabricated composite beams with different types of connectors
Authors: Chen Jun , Zeng Linhui , Chen Chao , Xiang Ping , Zhang Xuebing , Yang Caiqian , Ding Faxing , Xu Fu 
Published: March 2024

AbstractThe shear performance of precast composite beams with stud connectors and detachable prefabricated composite beams with high‐strength bolt connectors are tested and studied. A total of 12 push‐out specimens were designed for tests, and then the nonlinear finite element models of two kinds of composite beams with different types of connectors were developed. Results show that the failure mode of all push‐out specimens is the shear failure of connectors, but the load‐slip curves of the two connectors are obviously different. It is found that the stiffness of stud connectors is higher, and the ultimate bearing capacity of high‐strength bolt connectors is higher. For stud connectors and high‐strength bolt connectors in this work, the reduction of shear capacity of connectors caused by the group nail effect is not considered. Moreover, the effects of different parameters on the shear performance of stud connectors and high strength bolt connectors were studied by using finite element model. The optimal preload applied to high‐strength bolt connectors with different diameters and strength grades was obtained.
A time out for prayer
Authors: Javid Patrick J. , Joharifard Shahrzad , Nyagetuba Muma J. K. , Hansen Erik N. 
Published: March 2024

AbstractCompassionate care of the surgical patient recognizes the wholeness of each individual. Patients and their caregivers come to healthcare providers with the hope of relief from pain and suffering and aspirations for the potential to feel well or be “normal” again. Many lean on their personal faith and prayer for spiritual comfort and petitions for healing. We discuss a case in which prayer is incorporated into the surgical Time Out, a scenario not uncommon in faith‐based hospitals, and offer a framework to evaluate the practice that incorporates ethical principles of beneficence, non‐maleficence, patient/parental autonomy, justice, and the fiduciary responsibility of the healthcare provider.