bluuebunny/crossref_metadata_2025_split huggingface dataset:
Transient excited states of the metamorphic protein Mad2 and their implications for function
Authors: Jain Shefali , Sekhar Ashok 
Published: January 2024

AbstractThe spindle checkpoint complex is a key surveillance mechanism in cell division that prevents premature separation of sister chromatids. Mad2 is an integral component of this spindle checkpoint complex that recognizes cognate substrates such as Mad1 and Cdc20 in its closed (C‐Mad2) conformation by fastening a “seatbelt” around short peptide regions that bind to the substrate recognition site. Mad2 is also a metamorphic protein that adopts not only the fold found in C‐Mad2, but also a structurally distinct open conformation (O‐Mad2) which is incapable of binding substrates. Here, we show using chemical exchange saturation transfer (CEST) and relaxation dispersion (CPMG) NMR experiments that Mad2 transiently populates three other higher free energy states with millisecond lifetimes, two in equilibrium with C‐Mad2 (E1 and E2) and one with O‐Mad2 (E3). E1 is a mimic of substrate‐bound C‐Mad2 in which the N‐terminus of one C‐Mad2 molecule inserts into the seatbelt region of a second molecule of C‐Mad2, providing a potential pathway for autoinhibition of C‐Mad2. E2 is the “unbuckled” conformation of C‐Mad2 that facilitates the triage of molecules along competing fold‐switching and substrate binding pathways. The E3 conformation that coexists with O‐Mad2 shows fluctuations at a hydrophobic lock that is required for stabilizing the O‐Mad2 fold and we hypothesize that E3 represents an early intermediate on‐pathway towards conversion to C‐Mad2. Collectively, the NMR data highlight the rugged free energy landscape of Mad2 with multiple low‐lying intermediates that interlink substrate‐binding and fold‐switching, and also emphasize the role of molecular dynamics in its function.
The geography of older adults' migration in China: Spatial patterns and driving forces
Authors: Qin Bo , Peng Yanyan , Wan Siqi 
Published: January 2024

AbstractChina is ageing rapidly, and its large‐scale internal migration process continues. These two interwoven processes pose serious, yet understudied, challenges for the country. Based on the 1% national population survey conducted in 2015, this study aimed to examine the scale, spatial patterns and forces driving the migration of older adults (over‐60‐year‐olds) in China. The findings reveal that the scale of older adults' migration in China is notably smaller than that of younger people but follows a similar pattern – in that people generally migrate from the central and western regions to the eastern region and are concentrated in few destinations. Generally, older migrants have better health and socioeconomic conditions than their nonmigrant peers. The driving forces behind older adults' migration include family reunions, employment opportunities and the quality of housing, in which family reunions come first. This study not only fills the knowledge gap regarding the geography of older adults in China but also highlights the significance of ‘family‐led migration’, thus supporting the family ties theory in a transitional country with Confucius culture.
A fixed‐charge model of the N‐protomer of 4‐aminobenzoic acid to facilitate the study of the unimolecular and bimolecular chemistry of its “neutral” carboxylic acid group
Authors: Zhang Beiang , Burchill Laura , Altalhi Weam A. O. , Ma Howard Z. , O'Hair Richard A. J. 
Published: January 2024

RationaleThere are a growing number of examples of protomers formed via electrospray ionization (ESI) that do not fragment under mobile proton conditions, giving rise to distinct tandem mass spectra. To model the N‐protomer of 4‐aminobenzoic acid, here we study the gas‐phase unimolecular and bimolecular chemistry of the 4‐(carboxyphenyl)trimethylammonium ion.Methods4‐(Carboxyphenyl)trimethylammonium iodide was synthesized, purified via recrystallization and transferred to the gas phase via ESI. 4‐(Carboxyphenyl)trimethylammonium ion, 7, was mass selected and subjected to collision‐induced dissociation and ion–molecule reactions in a linear ion trap mass spectrometer.ResultsThe major fragmentation channel for the fixed‐charge cation 7 is methyl radical loss, whereas loss of trimethylamine and CO2 represents minor pathways. The free carboxylic acid functional group of 7 is unreactive toward a number of neutral reagents (methanol, acetone, acetonitrile, and N,N′‐diisopropylcarbodiimide). 7 reacts very slowly with trimethylborate via addition‐elimination, consistent with density functional theory (DFT) calculations that show this reaction is slightly endothermic. The deuterated cation 7(D) undergoes slow D/H exchange with ethanol, and DFT calculations reveal that a flip‐flop mechanism operates.ConclusionsThe free carboxylic group of 7 is not very reactive toward neutral reagents in the gas phase.
A fast method for the determination of personal care product chemicals in human urine using dispersive liquid–liquid extraction and ultra high‐performance liquid chromatography–tandem mass spectrometry
Authors: Zheng Yawen , Liu Yarui , Zhang Zining , Hua Liting , Fang Jing , Wang Lei , Zhao Hongzhi 
Published: January 2024

RationalePersonal care product chemicals (PCPCs) are the chemicals used in personal care products. Many of them are endocrine disruptors and have potential adverse effects on humans. The concentrations of PCPCs in urine are the main biomarker for assessing human exposure.MethodsA method was developed for the simultaneous determination of 14 PCPCs in human urine using dispersive liquid–liquid extraction combined with ultra high‐performance liquid chromatography–tandem mass spectrometry (UHPLC–MS/MS).ResultsCompared with liquid–liquid extraction, this method had the advantages of time efficiency, sensitivity, and limited organic solvent consumption. It produced good linearity (0.9965–0.9996), limits of detection (2.82–36.36 pg mL−1), limits of quantitation (9.39–121.08 pg mL−1), matrix effect (−0.90%–2.55%), intra‐day precision (relative standard deviations [RSDs] <15%), and inter‐day precision (RSDs <19.9%). The method had satisfactory relative recovery at three concentration levels.ConclusionsA rapid method was developed for the simultaneous quantification of 14 PCPCs in human urine. The practicability of the method was verified with 21 urine from university students. It is expected that this method will provide a powerful reference for the assessment of exposure to PCPCs in large populations.
Social innovation as a game changer in agriculture: A literature review
Authors: da Silva Ana Lucia Fernandes , Plaza‐Úbeda Jose Antonio , Souza Piao Roberta 
Published: January 2024

AbstractSocial Innovation has become a crucial point in discussions about the connection between agriculture and sustainability, and it can result in new actions that significantly contribute to the 2030 Agenda. Through a literature review, this article aims to analyze how SI in agriculture can contribute to achieve the social sustainable development goals. The outcomes indicated that SI can be a powerful tool to connect producers and consumers, avoiding intermediaries. The social inclusion and the notion of justice as fair distribution of gains along food chains are also highlighted as achievements in the introduction of SI organizational arrangement as short food supply chains. The SI initiatives could contribute to achieve the main social SDGs. The paper sheds light on the concept of justice and how SI could promote justice. However, the outcomes indicated a focus more on distributive justice regarding the gains promoted by SI initiatives.
Self‐Cascade Nanozyme Reactor as a Cuproptosis Inducer Synergistic Inhibition of Cellular Respiration Boosting Radioimmunotherapy
Authors: Li Rui , Zhao Weiheng , Han Zhuo , Feng Na , Wu Tingting , Xiong Huihua , Jiang Wei 
Published: January 2024

AbstractIntrinsic or acquired radioresistance remained an important challenge in the successful management of cancer. Herein, a novel “smart” multifunctional copper‐based nanocomposite (RCL@Pd@CuZ) to improve radiotherapy (RT) sensitivity is designed and developed. In this nanoplatform, DSPE‐PEG‐RGD modified on the liposome surface enhanced tumor targeting and permeability; capsaicin inserted into the phospholipid bilayer improved the hypoxic conditions in the tumor microenvironment (TME) by inhibiting mitochondrial respiration; a Cu MOF porous cube encapsulated in liposome generated highly active hydroxyl radicals (OH·), consumed GSH and promoted cuproptosis by releasing Cu2+; the ultrasmall palladium (Pd) nanozyme within the cubes exhibited peroxidase activity, catalyzing toxic OH· generation and releasing oxygen from hydrogen peroxide; and lastly, Pd, as an element with a relatively high atomic number (Z) enhanced the photoelectric and Compton effects of X‐rays. Therefore, RCL@Pd@CuZ enhance RT sensitivity by ameliorating hypoxia, promoting cuproptosis, depleting GSH, amplifying oxidative stress, and enhancing X‐ray absorption , consequently potently magnifying immunogenic cell death (ICD). In a mouse model , RCL@Pd@CuZ combined with RT yielded >90% inhibition compared with that obtained by RT alone in addition to a greater quantity of DC maturation and CD8+ T cell infiltration. This nanoplatform offered a promising remedial modality to facilitate cuproptosis‐related cancer radioimmunotherapy.
Thermal Property of Fullerene Fibers: One‐Dimensional Material with Exceptional Thermal Performance
Authors: Li Zhen , Chen Yang , Li Zhi‐hui , Zhang Yue , Wei Ning , Cheng Yanhua , Zhao Junhua 
Published: January 2024

AbstractThe recent groundbreaking achievement in the synthesis of large‐sized single crystal C60 monolayer, which is covalently bonded in a plane using C60 as building blocks. The asymmetric lattice structure endows it with anisotropic phonon modes and conductivity. If these C60 are arranged in form of 1D fiber, the improved manipulation of phonon conduction along the fiber axis could be anticipated. Here, thermal properties of C60‐fiber, including thermal transfer along the C60‐fiber axis and across the interlayer interface are investigated using molecular dynamic simulations. Taking advantage of the distinctively hollow spherical structure of C60 building blocks, the spherical structure deformation and encapsulation induced thermal reduction can be up to 56% and 80%, respectively. By applying external electronic fields in H2O@C60 model, its thermal conductivity decreases up to 60%, which realizes the contactless thermal regulation. ln particular, the thermal rectification phenomenon is discovered by inserting atoms/molecules in C60 with a rational designed mass‐gradient, and its maximum thermal rectification factor is predicted to ≈45%. These investigations aim to achieve effective regulation of the thermal conductivity of C60‐fibers. This work showcases the potential of C60‐fiber in the realms of thermal management and thermal sensing, paving the way to C60‐based functional materials.
Mechanical Manipulation of Quantum Interference in Single‐Molecule Junctions
Authors: Sil Amit , Alsaqer Munirah , Spano Chiara E. , Larbi Adam , Higgins Simon J. , Robertson Craig M. , Graziano Mariagrazia , Sangtarash Sara , Nichols Richard J. , Sadeghi Hatef , Vezzoli Andrea 
Published: January 2024

AbstractMechanosensitive molecular junctions, where conductance is sensitive to an applied stress such as force or displacement, are a class of nanoelectromechanical systems unique for their ability to exploit quantum mechanical phenomena. Most studies so far relied on reconfiguration of the molecule‐electrode interface to impart mechanosensitivity, but this approach is limited and, generally, poorly reproducible. Alternatively, devices that exploit conformational flexibility of molecular wires have been recently proposed. The mechanosensitive properties of molecular wires containing the 1,1’‐dinaphthyl moiety are presented here. Rotation along the chemical bond between the two naphthyl units is possible, giving rise to two conformers (transoid and cisoid) that have distinctive transport properties. When assembled as single‐molecule junctions, it is possible to mechanically trigger the transoid to cisoid transition, resulting in an exquisitely sensitive mechanical switch with high switching ratio (> 102). Theoretical modeling shows that charge reconfiguration upon transoid to cisoid transition is responsible for the observed behavior, with generation and subsequent lifting of quantum interference features. These findings expand the experimental toolbox of molecular electronics with a novel chemical structure with outstanding electromechanical properties, further demonstrating the importance of subtle changes in charge delocalization on the transport properties of single‐molecule devices.
An Active and Robust Catalytic Architecture of NiCo/GaN Nanowires for Light‐Driven Hydrogen Production from Methanol
Authors: Li Jinglin , Sheng Bowen , Chen Yiqing , Yang Jiajia , Wang Ping , Li Yixin , Yu Tianqi , Pan Hu , Song Jun , Zhu Lei , Wang Xinqiang , Ma Tao , Zhou Baowen 
Published: January 2024

AbstractOn‐site hydrogen production from liquid organic hydrogen carriers e.g., methanol provides an emerging strategy for the safe storage and transportation of hydrogen. Herein, a catalytic architecture consisting of nickel‐cobalt nanoclusters dispersed on gallium nitride nanowires supported by silicon for light‐driven hydrogen production from methanol is reported. By correlative microscopic, spectroscopic characterizations, and density functional theory calculations, it is revealed that NiCo nanoclusters work in synergy with GaN nanowires to enable the achievement of a significantly reduced activation energy of methanol dehydrogenation by switching the potential‐limiting step from *CHO → *CO to *CH3O → *CH2O. In combination with the marked photothermal effect, a high hydrogen rate of 5.62 mol·gcat‐1·h‐1 with a prominent turnover frequency of 43,460 h‐1 is achieved at 5 Wcm‐2 without additional energy input. Remarkably, the synergy between Co and Ni, in combination with the unique surface of GaN, renders the architecture with outstanding resistance to sintering and coking. The architecture thereby exhibits a high turnover number of >16,310,000 over 600 h. Outdoor testing validates the viability of the architecture for active and robust hydrogen evolution under natural concentrated sunlight. Overall, this work presents a promising architecture for on‐site hydrogen production from CH3OH by virtually unlimited solar energy.
Novel Heterostructure‐Based CoFe and Cobalt Oxysulfide Nanocubes for Effective Bifunctional Electrocatalytic Water and Urea Oxidation
Authors: Mariappan Athibala , Mannu Pandian , Ranjith Kugalur Shanmugam , Nga Ta Thi Thuy , Han Young‐Kyu , Dong Chung‐Li , Dharman Ranjith Kumar , Oh Tae Hwan 
Published: January 2024

AbstractThe development of effective oxygen evolution reaction (OER) and urea oxidation reaction (UOR) on heterostructure electrocatalysts with specific interfaces and characteristics provides a distinctive character. In this study, heterostructure nanocubes (NCs) comprising inner cobalt oxysulfide (CoOS) NCs and outer CoFe (CF) layered double hydroxide (LDH) are developed using a hydrothermal methodology. During the sulfidation process, the divalent sulfur ions (S2−) are released from the breakdown of the sulfur source and react with the Co‐precursors on the surface leading to the transformation of CoOH nanorods into CoOS nanocubes. Further, X‐ray photoelectron spectroscopy (XPS) and X‐ray absorption spectroscopy (XAS) analyses reveal that the interactions at the interface of the CF@CoOS NCs significantly altered the electronic structure, thus enhancing the electrocatalytic performance. The optimal catalysts exhibited effective OER and UOR activities, the attained potentials are 1.51 and 1.36 V. This remarkable performance is attributable to the induction of electron transfer from the CoFe LDH to CoOS, which reduces the energy barrier of the intermediates for the OER and UOR. Furthermore, an alkaline water and urea two‐cell electrolyzer assembled using CF@CoOS‐2 NCs and Pt/C as the anode and cathode requires a cell voltage of 1.63 and 1.56 V along with a durability performance.
Leveraging Curvature on N‐Doped Carbon Materials for Hydrogen Storage
Authors: Rice Peter S. , Lee Gabriel , Schwartz Brayden , Autrey Tom , Ginovska Bojana 
Published: January 2024

AbstractCarbon sorbent materials have shown great promise for solid‐state hydrogen (H2) storage. Modification of these materials with nitrogen (N) dopants has been undertaken to develop materials that can store H2 at ambient temperatures. In this work density functional theory (DFT) calculations are used to systematically probe the influence of curvature on the stability and activity of undoped and N‐doped carbon materials toward H binding. Specifically, four models of carbon materials are used: graphene, [5,5] carbon nanotube, [5,5] D5d‐C120, and C60, to extract and correlate the thermodynamic properties of active sites with varying degrees of sp2 hybridization (curvature). From the calculations and analysis, it is found that graphitic N‐doping is thermodynamically favored on more pyramidal sites with increased curvature. In contrast, it is found that the hydrogen binding energy is weakly affected by curvature and is dominated by electronic effects induced by N‐doping. These findings highlight the importance of modulating the heteroatom doping configuration and the lattice topology when developing materials for H2 storage.
Snow loads on multi‐span roofs
Authors: Pertermann Ina , Puthli Ramgopal 
Published: January 2024

AbstractSnow loads have an important influence, particularly on the design of lightweight steel structures. For multi‐span roofs, local drift surcharges and global drift losses play a central role. During the review of the snow load distribution for multi‐span roof according to prEN 1991‐1‐3:2023, 7.5.4, attention was only given to minor changes of the shape coefficients. The inconsistency of shape coefficients and more importantly their limitations, trends and the resulting snow loads seem to have been neglected. Partly, problems have been inherited from the regulation in the first generation of the Eurocode EN 1991‐1‐3:2010, 5.3.4. The currently reviewed draft prEN 1991‐1‐3:2023 is insufficiently revised. In this paper, the background for the snow load distribution on multi‐span roofs is given, the impact and consequences of the regulation are shown and possible improvements proposed.
The effect and mechanism of hexokinase‐2 on cisplatin resistance in lung cancer cells A549
Authors: Xie Shishun , Li Xiangjun , Zhao Jianjun , Zhang Fan , Shu Zhiyun , Cheng Hongyuan , Liu Siyao , Shi Shaomin 
Published: January 2024

AbstractBackgroundHexokinase (HK) is the first rate‐limiting enzyme of glycolysis, which can convert glucose to glucose‐6‐phosphate. There are several subtypes of HK, including HK2, which is highly expressed in a variety of different tumors and is closely associated with survival.MethodsNon‐small cell lung cancer (NSCLC) A549 cells with stable overexpression and knockdown of HK2 were obtained by lentivirus transfection. The effects of overexpression and knockdown of HK2 on proliferation, migration, invasion, and glycolytic activity of A549 cells were investigated. The effects on apoptosis were also analyzed using western blot and flow cytometry. In addition, the mitochondria and cytoplasm were separated and the expression of apoptotic proteins was detected by western blot respectively.ResultsUpregulation of HK2 could promote glycolysis, cell proliferation, migration, and invasion, which would be inhibited through the knockdown of HK2. HK2 overexpression contributed to cisplatin resistance, whereas HK2 knockdown enhanced cisplatin‐induced apoptosis in A549 cells.ConclusionsOverexpression of HK2 can promote the proliferation, migration, invasion, and drug resistance of A549 cells by enhancing aerobic glycolysis and inhibiting apoptosis. Reducing HK2 expression or inhibiting HK2 activity can inhibit glycolysis and induce apoptosis in A549 cells, which is expected to be a potential treatment method for NSCLC.
Tissue clearing and its applications in human tissues: A review
Authors: Mai Hongcheng , Lu Dan 
Published: January 2024

AbstractIn three‐dimensional (3D) space, an unbiased and systemic view of human specimens between structures and functions is required. However, conventional histological sections from specimens have made only limited progress in exploring intact information about 3D biological tissues. With significant advances in optical physics and chemical engineering, state‐of‐the‐art tissue‐clearing methods can revolutionize the intact subcellular level of human tissue histological analysis, from thick human tissues to intact human organs. The present review summarizes the principle of tissue clearing so that a trainee researcher can implement effective human tissue‐clearing protocols. Furthermore, this review highlights existing tissue‐clearing methods in specific human tissue applications, describes imaging strategies, and presents various efficient computational approaches for processing and visualizing large image data. Finally, potential future directions for developing tissue‐clearing methods for human tissues are also discussed.
Traumatic telson avulsion and attempted external stabilization in Atlantic horseshoe crabs (Limulus polyphemus)
Authors: Dannemiller Nicholas G. , Watson Kaitlen M. , Christiansen Emily F. , Westmoreland Lori S. 
Published: January 2024

AbstractAtlantic horseshoe crabs (Limulus polyphemus) are prevalent in public aquarium touch pools. Despite their popularity, the literature concerning medical management under managed care is sparse. Noninfectious conditions include trauma to the exoskeleton and compound eyes; however, injury to the soft tissue connecting the telson and opisthosoma has not been previously reported. This report describes telson avulsion in three Atlantic horseshoe crabs at a public aquarium and attempted external stabilization with a vascular silicone tie in two of three affected animals. The horseshoe crab that received no veterinary intervention suffered a complete telson amputation 1 month after the initial injury. Although the two other horseshoe crabs did well postoperatively, and external stabilization prevented further avulsion or amputation, they still could not right themselves if flipped into dorsal recumbency. All three horseshoe crabs were ultimately euthanized due to animal welfare concerns. To avoid potentially serious telson ligament injury, horseshoe crabs should never be picked up by the telson. The authors recommend that telson ligament injuries be addressed promptly, any inciting cause be mitigated, and external stabilization be considered earlier.
Self duality in unconventional conformal supersymmetry
Authors: Alvarez Pedro D. , Corral Cristóbal , Zanelli Jorge 
Published: January 2024

Abstract
In this work, we study (anti-)self duality conditions in unconventional conformal supersymmetry. We focus on a theory constructed in a Townsend-MacDowell-Mansouri form for an SU(2, 2|N) gauge connection with matter fields in the adjoint representation. We find bosonic solutions that correspond to analytic gravitational instantons with nontrivial torsion. These configurations can be regarded as the torsional generalization of the Taub-NUT/Bolt-AdS and Eguchi-Hanson metric and they are (anti-)self-dual with respect to a generalized dual operator. We explore their global properties and show that they saturate a BPS bound.