bluuebunny/crossref_metadata_2025_split huggingface dataset:
Discovery of a New Dihydropyrimidinone Derivative as a Potential Haspin Kinase Inhibitor: Structure‐Guided Insights, In‐Vitro and Molecular Dynamics‐Based Validation
Authors: Sharma Omprakash , Srivastava Shubham , Sharma Manish , Malik Ruchi 
Published: September 2023

AbstractStructure‐based virtual screening is efficient method for finding novel scaffolds/molecules for biological targets. Due to the accessibility of the Haspin crystal structure and its prevalence in various diseases; we sought exploring novel Haspin kinase inhibitors. We used the commercially available Chembridge library for virtual screening which had nearly 7,00,000 compounds. We employed variety of computational tools such as molecular docking, molecular dynamics simulations, in silico pharmacokinetics analysis to identify novel inhibitors targeting Haspin kinase. Based on chemical features, docking score, and MMGB/SA binding strength, 10 ligands were chosen. On in vitro determination, one chemical entity was found to inhibit Haspin's enzyme function at 72 % at 10 μM. Compound 16503395 had higher selectivity over Haspin kinase activity than the other kinases. The IC50 value for the compound 16503395 that inhibits Haspin kinase significantly was determined and was found to be 2.6 μM. After subjecting to molecular dynamics simulation analysis for compound 16503395 Haspin protein complex, we found that the Haspin kinase binding site amino acid unique residues Gly608, Glu492, Lys511, Asn654, Asp687, Ala503, Leu656 and Phe605 play important role in binding kinetics. We claim 5‐(hydroxymethyl)‐N‐[cis‐3‐(6‐oxo‐2‐pyrrolidin‐1‐yl‐1,6‐dihydropyrimidin‐4‐yl)cyclobutyl]‐2‐furamide (16503395) as a selective and potential Haspin kinase inhibitor.
KCl/MgO Composite Templates for Achieving Hierarchical Porous Carbons with High Performance in Supercapacitor
Authors: Hu Renjie , Li Ruiyang , Tan Shengnan , Song Rongjun 
Published: September 2023

AbstractSimple and convenient protocols for fabricating hierarchical porous carbons (HPCs) are highly imperative owing to their superior electrochemical performance. This work prepared a kind of KCl/MgO composite templates for synthesizing HPCs from polyethylene glycol‐200 carbon precursor with one‐step pyrolysis. The results show that the ratio of KCl and MgO can profoundly influence the morphology and microstructure of HPCs. At 50 wt % of KCl, the HPC‐5 displays the largest specific surface area and contains the best pore‐size distribution. When used as the supercapacitor electrodes without conductive additives, the HPC‐5 has a maximum capacitance (321.82 F g−1 at 0.5 A g−1), excellent rate performance (68.9 % of capacitance retention at the high current density of 10 A g−1), as well as remarkable cyclic stability (98 % capacitance retention after 5000 cycles) in aqueous electrolyte of 6 M KOH. When assembled into a symmetrical double‐electrode system, the HPC‐5 provides a high energy density of 11.20 Wh kg−1 at 390.66 W kg−1 power density in 1 M Na2SO4. The composite template methods are proposed as a promising route for the controllable synthesis of HPCs with high electrochemical properties.
Interlayer Coupling in Anisotropic/Isotropic Van der Waals Heterostructures of ReS2 and WS2
Authors: You Bingying , Xu Zheyuan , Yang Junqiang , Jiang Xingxing , Li Yanfang , Shao Gonglei , Jin Yuanyuan , Xiang Haiyan , Jiang Huili , Liu Xiaochi , Sun Jian , Feng Yexing , Jiang Ying , Pan Anlian , Liu Song 
Published: September 2023

AbstractVan der Waals (vdW) heterostructures are composed of atomically thin layers assembled through weak (vdW) force, which have opened a new era for integrating materials with distinct properties and specific applications. However, few studies have focused on whether and how anisotropic materials affect heterostructure system. The study introduces anisotropic and isotropic materials in a heterojunction system to change the in‐plane symmetry, offering a new degree of freedom for modulating its properties. The sample is fabricated by manually stacking ReS2 and WS2 flakes prepared by mechanical exfoliation. Raman spectra and photoluminescence measurements confirm the formation of an effective heterojunction, indicating interlayer coupling of the system. The anisotropy and asymmetry of the WS2‐ReS2 heterostructure system can be adjusted by the introduction of isotropic WS2 and anisotropic ReS2, which can be proved by the change of the polarized Raman pattern. In the transient absorption measurement, the transient absorption spectra of WS2‐ReS2 heterostructure are red‐shifted compared to those of WS2 monolayer, and the charge transfer is observed in the heterostructure. These results show the potential of anisotropic 2D materials in anisotropy modulation of heterostructures, which may promote future electronic or photonic application.
Orally‐Delivered, Cytokine‐Engineered Extracellular Vesicles for Targeted Treatment of Inflammatory Bowel Disease
Authors: Liu Jingang , Ren He , Zhang Chen , Li Jiexin , Qiu Qian , Zhang Nan , Jiang Ning , Lovell Jonathan F. , Zhang Yumiao 
Published: September 2023

AbstractThe use of orally‐administered therapeutic proteins for treatment of inflammatory bowel disease (IBD) has been limited due to the harsh gastrointestinal environment and low bioavailability that affects delivery to diseased sites. Here, a nested delivery system, termed Gal‐IL10‐EVs (C/A) that protects interleukin 10 (IL‐10) from degradation in the stomach and enables targeted delivery of IL‐10 to inflammatory macrophages infiltrating the colonic lamina propria, is reported. Extracellular vesicles (EVs) carrying IL‐10 are designed to be secreted from genetically engineered mammalian cells by a plasmid system, and EVs are subsequently modified with galactose, endowing the targeted IL‐10 delivery to inflammatory macrophages. Chitosan/alginate (C/A) hydrogel coating on Gal‐IL10‐EVs enables protection from harsh conditions in the gastrointestinal tract and favorable delivery to the colonic lumen, where the C/A hydrogel coating is removed at the diseased sites. Gal‐IL10‐EVs control the production of reactive oxygen species (ROS) and inhibit the expression of proinflammatory cytokines. In a murine model of colitis, Gal‐IL10‐EVs (C/A) alleviate IBD symptoms including inflammatory responses and disrupt colonic barriers. Taken together, Gal‐IL10‐EVs (C/A) features biocompatibility, pH‐responsive drug release, and macrophage‐targeting as a therapeutic platform for oral delivery of bioactive proteins for treating intestinal diseases.
Controlling 1D Nanostructures and Handedness by Polar Residue Chirality of Amphiphilic Peptides
Authors: Xu Hai , Qi Kai , Zong Cheng , Deng Jing , Zhou Peng , Hu Xuzhi , Ma Xiaoyue , Wang Dong , Wang Muhan , Zhang Jun , King Stephen M. , Rogers Sarah E. , Lu Jian Ren , Yang Jun , Wang Jiqian 
Published: September 2023

AbstractPeptide assemblies are promising nanomaterials, with their properties and technological applications being highly hinged on their supramolecular architectures. Here, how changing the chirality of the terminal charged residues of an amphiphilic hexapeptide sequence Ac‐I4K2‐NH2 gives rise to distinct nanostructures and supramolecular handedness is reported. Microscopic imaging and neutron scattering measurements show thin nanofibrils, thick nanofibrils, and wide nanotubes self‐assembled from four stereoisomers. Spectroscopic and solid‐state nuclear magnetic resonance (NMR) analyses reveal that these isomeric peptides adopt similar anti‐parallel β‐sheet secondary structures. Further theoretical calculations demonstrate that the chiral alterations of the two C‐terminal lysine residues cause the formation of diverse single β‐strand conformations, and the final self‐assembled nanostructures and handedness are determined by the twisting direction and degree of single β‐strands. This work not only lays a useful foundation for the fabrication of diverse peptide nanostructures by manipulating the chirality of specific residues but also provides a framework for predicting the supramolecular structures and handedness of peptide assemblies from single molecule conformations.
High‐Performance Pressure Sensors Based on Shaped Gel Droplet Arrays
Authors: Wang Zhenwu , Cai Qianyu , Lu Lutong , Levkin Pavel A. 
Published: September 2023

AbstractPolymer gel‐based pressure sensors offer numerous advantages over traditional sensing technologies, including excellent conformability and integration into wearable devices. However, challenges persist in terms of their performance and manufacturing technology. In this study, a method for fabricating gel pressure sensors using a hydrophobic/hydrophilic patterned surface is introduced. By shaping and fine‐tuning the droplets of the polymer gel prepolymerization solution on the patterned surface, remarkable sensitivity improvements compared to unshaped hydrogels have been achieved. This also showcased the potential for tailoring gel pressure sensors to different applications. By optimizing the configuration of the sensor array, an uneven conductive gel array is fabricated, which exhibited a high sensitivity of 0.29 kPa−1 in the pressure range of 0–30 kPa, while maintaining a sensitivity of 0.13 kPa−1 from 30 kPa up to 100 kPa. Furthermore, the feasibility of using these sensors for human motion monitoring is explored and a conductive gel array for 2D force detection is successfully developed. This efficient and scalable fabrication method holds promise for advancing pressure sensor technology and offers exciting prospects for various industries and research fields.
Ligand‐Directed Shape Reconfiguration in Inorganic Materials
Authors: Paul Nishat , Zhang Lecheng , Lei Shijun , Huang Dali , Wang Ling , Cheng Zhengdong , Zeng Minxiang 
Published: September 2023

AbstractPolymer elastomers with reversible shape‐changing capability have led to significant development of artificial muscles, functional devices, and soft robots. By contrast, reversible shape transformation of inorganic nanoparticles is notoriously challenging due to their relatively rigid lattice structure. Here, the authors demonstrate the synthesis of shape‐changing nanoparticles via an asymmetrical surface functionalization process. Various ligands are investigated, revealing the essential role of steric hindrance from the functional groups. By controlling the unbalanced structural hindrance on the surface, the as‐prepared clay nanoparticles can transform their shape in a fast, facile, and reversible manner. In addition, such flexible morphology‐controlled mechanism provides a platform for developing self‐propelled shape‐shifting nanocollectors. Owing to the ion‐exchanging capability of clay, these self‐propelled nanoswimmers (NS) are able to autonomously adsorb rare earth elements with ultralow concentration, indicating the feasibility of using naturally occurring materials for self‐powered nanomachine.
Configurational Entropy Strategy Enhanced Structure Stability Achieves Robust Cathode for Aluminum Batteries
Authors: Kang Rongkai , Zhang Dongmei , Du Yiqun , Sun Chenyi , Zhou Wei , Wang Han , Wan Jiaqi , Chen Guowen , Zhang Jianxin 
Published: September 2023

AbstractRechargeable aluminum batteries (RABs) are an emerging energy storage device owing to the vast Al resources, low cost, and high safety. However, the poor cyclability and inferior reversible capacity of cathode materials have limited the enhancement of RABs performance. Herein, a high configurational entropy strategy is presented to improve the electrochemical properties of RABs for the first time. The high‐entropy (Fe, Mn, Ni, Zn, Mg)3O4 cathode exhibits an ultra‐stable cycling ability (109 mAh g−1 after 3000 cycles), high specific capacity (268 mAh g−1 at 0.5 A g−1), and rapid ion diffusion. Ex situ characterizations indicate that the operational mechanism of (Fe, Mn, Ni, Zn, Mg)3O4 cathode is mainly based on the redox process of Fe, Mn, and Ni. Theoretical calculations demonstrate that the oxygen vacancies make a positive contribution to adjusting the distribution of electronic states, which is crucial for enhancing the reaction kinetics at the electrolyte and cathode interface. These findings not only propose a promising cathode material for RABs, but also provide the first elucidation of the operational mechanism and intrinsic information of high‐entropy electrodes in multivalent ion batteries.
ATSM: A coverage‐based framework and a tool for test suite minimization
Authors: Alekseev Yaroslav , Onischuck Mikhail , Zorin Arseniy , Chernyi Vitaliy , Iliyn Evgeniy , Itsykson Vladimir 
Published: September 2023

AbstractSoftware projects grow larger every year, which, in turn, makes the testing process harder. One of the most useful methods for testing large projects is unit‐test generation. However, some tests can repeatedly cover the same parts of the code, making it difficult to maintain a growing test codebase. In software testing, test suite minimization plays a crucial role in reducing the cost of testing and improving the efficiency of the testing process. In this paper, we provide an extensible minimization engine that detects redundant tests using one of the supported minimization algorithms without changing the coverage metrics. We also performed a comprehensive analysis of existing approaches and techniques, developed an engine structure, and implemented multiple algorithms of different kinds. Finally, we evaluated our tool on various open‐source projects to demonstrate its effectiveness and efficiency.
Construction of Cation‐Sieving Function Layers Enabling Dendrite‐Free Zinc Metal Anodes for Durable Aqueous Systems
Authors: Dong Wenju , Liu Chenxu , Ji Xu , Yao Huan , Li Juan , Du Heliang , Cheng Shuang 
Published: September 2023

AbstractRechargeable aqueous zinc‐ion batteries are considered as promising candidates for safe and green energy storage. Yet, Zn anodes still suffer from serious challenges. Herein, an effective cation‐sieve of polyethersulfone‐modified sulfonated polyether ether ketone is developed as protective coating layer of the Zn anodes. Cation‐only transmission and dense property of the layer can protect the Zn from active water and anions, inhibiting corrosion, hydrogen evolution reaction (HER), and passivation. Zincophilic property of the layer can homogenize Zn2+ flow, and promote uniform plating of Zn. Therefore, protected symmetric Zn||Zn cell can maintain as long as 5600 h with a low polarization at 1.0 mA cm−2 and 0.5 mAh cm−2, and still long as 800 h at 5.0 mA cm−2 and 5.0 mAh cm−2. It is found that not only the dendrites but also the popular existed passivation product of Zn4SO4(OH)6·5H2O can be inhibited effectively. In asymmetric Zn||Ti cells, average Coulombic efficiency can reach 98.2%, suggesting corrosion and HER are restrained effectively. Matched with MnO2 cathode, full cells using coated Zn exhibit much better cycling performance than that using bare Zn. Moreover, Zn4O3(SO4)·7H2O (ZSH)‐assisted reversible conversion mechanism between the ZSH and ZnxHyMnO2 is revealed through operando Raman.
AACSB accreditation and student demand
Authors: Cameron Marisa , McCannon Bryan C. , Starr Katherine 
Published: September 2023

AbstractWe ask whether Association to Advance Collegiate Schools of Business (AACSB) accreditation has a meaningful impact on higher education admissions. To do this, we use the Synthetic control Method to explore 19 U.S. institutions which first achieved this certification recently. We, first, restrict attention to business school enrollment. While initial evidence suggests that the accreditation is associated with a decrease in enrollments, we show that this is complicated by non‐parallel trends prior to accreditation. Compared to their peers, institutions who seek out accreditation were experiencing flatter business enrollments. Correcting for the non‐parallel trends, we fail to find evidence that AACSB accreditation halts this negative undergraduate enrollment trend. We do find potential benefits to graduate business enrollment. Second, considering institution‐wide effects, we fail to find an impact on undergraduate applications, first‐year enrollment, price, or quality of the incoming student body.
Genetic erosion within the Fabada dry bean market class revealed by high‐throughput genotyping
Authors: Jurado Maria , García‐Fernández Carmen , Campa Ana , Ferreira Juan Jose 
Published: September 2023

AbstractThe Fabada market class within the dry beans has a well‐differentiated seed phenotype with very large white seeds. This work investigated the genetic diversity maintained in the seed collections within this market class and possible genetic erosion over the last 30 years. A panel with 100 accessions was maintained in seed collections for 30 years, 57 accessions collected from farmers in 2021, six cultivars developed in SERIDA, and 16 reference cultivars were gathered and genotyped with 108,585 SNPs using the genotyping‐by‐sequencing method. Filtering based on genotypic and phenotypic data was carried out in a staggered way to investigate the genetic diversity among populations. The dendrogram generated from genotyping revealed 90 lines forming 16 groups with identical SNP profiles (redundant lines) from 159 lines classified as market‐class Fabada according to their passport data. Seed phenotyping indicated that 19 lines were mistakenly classified as Fabada (homonymies), which was confirmed in the dendrogram built without redundant lines. Moreover, this study provides evidence of genetic erosion between the population preserved for 30 years and the currently cultivated population. The conserved population contains 54.6% segregation sites and 41 different SNP profiles, whereas the cultivated population has 19.6% segregation sites and 26 SNP profiles. The loss of genetic variability cannot be attributed to the diffusion of modern cultivars, which increase genetic diversity (six new SNP profiles). The results allow for the more efficient preservation of plant genetic resources in genebanks, minimizing redundant accessions and incorporating new variations based on genotypic and phenotypic data.
How to Assess the Effectiveness of Arm Support: A Systematic Review
Authors: Lee Yun-hwan , Kim Jongbae 
Published: September 2023

AbstractArm support is a typical assistive technology device to assist shoulder and elbow movements in those with reduced upper extremity muscle strength due to neurological lesions. Recently, the assisting method, range, and manipulation method of arm support are also changing with the development of technology. Accordingly, an assessment system is required for appropriate matching and measuring the effectiveness in the clinical field. This study examines the direction of the assessment process by analyzing studies that measured the effectiveness of arm support through a systematic literature review. The databases were collected using Embase, CINAHL Plus with Full text, Web of Science, and Scopus. 19 studies were selected according to the Preferred Reporting Items for Systematic Reviews and Meta-Analysis (PRISMA) flow chart. Most studies have been conducted on people with neuromuscular disorders. Assessment area included performance, function, usability, satisfaction, and psychosocial impact. And more than half of the studies measured performance and function. There were various assessment methods to measure the effectiveness including assessment tools, kinematics, physical examination, questionnaire, observation, and EMG, with assessment tools accounting for more than half of the studies. Most studies have set up assessment environments based on tasks related to ADLs and IADLs to measure the effectiveness. Currently, various methods such as assessment tools and kinematics were applied to measure the effectiveness of arm support. The assessment tool was used the most among them. However, assistive technology-based assessment tools are extremely limited. Therefore, it is required to develop an assessment tool centered on assistive technology based on performance related to ADL and IADL in the future.
BRAINTEASER Architecture for Integration of AI Models and Interactive Tools for Amyotrophic Lateral Sclerosis (ALS) and Multiple Sclerosis (MS) Progression Prediction and Management
Authors: Urošević Vladimir , Vojičić Nikola , Jovanović Aleksandar , Kostić Borko , Gonzalez-Martinez Sergio , Cabrera-Umpiérrez María Fernanda , Ottaviano Manuel , Cossu Luca , Facchinetti Andrea , Cappon Giacomo 
Published: September 2023

AbstractThe presented platform architecture and deployed implementation in real-life clinical and home care settings on four Amyotrophic Lateral Sclerosis (ALS) and Multiple Sclerosis (MS) study sites, integrates the novel working tools for improved disease management with the initial releases of the AI models for disease monitoring. The described robust industry-standard scalable platform is to be a referent example of the integration approach based on loose coupling APIs and industry open standard human-readable and language-independent interface specifications, and its successful baseline implementation for further upcoming releases of additional and more advanced AI models and supporting pipelines (such as for ALS and MS progression prediction, patient stratification, and ambiental exposure modelling) in the following development.
Economic Analysis Methods Applied to Assistive Technology Devices and Services: A Literature Review
Authors: Kim Dong-wan , Kim Jongbae 
Published: September 2023

AbstractAssistive technology devices (ATD) and services (ATS) are generally applied to assist the people with disabilities and the elderly who have limited independent performance in daily life. The Korean government is also providing support through various projects, but the evidence for its effectiveness is lacking, and its application is also limited. Therefore, it is necessary to objectively measure the value of ATD and present evidence. This study analyzed studies that measured the economic and non-economic values of ATD and ATS through a systematic literature review, and looked at the overall economic analysis process. The database was compiled using KCI, NDSL, Web of Science and Scopus. Nineteen studies were selected according to a set procedure for literature screening, and the quality level of studies was analyzed through the CHEERS checklist 2022. Most studies have analyzed hearing aids, and most studies have used cost-effectiveness techniques. Measurement instruments were most commonly used to measure health and quality of life, accounting for approximately 60% of all. The quality level of the studies was calculated as ‘Good’ and ‘Average’ grades. In the future, it is expected that a high-quality economic analysis study will be conducted to measure the economic and non-economic values of various ATD and ATS in Korea.