bluuebunny/crossref_metadata_2025 huggingface dataset:
Vestibulo-ocular reflex dynamics with head-impulses discriminates Usher patients type 1 and 2
Authors: Amorim Ana Margarida , Ramada Ana Beatriz , Lopes Ana Cristina , Duarte Silva Eduardo , Lemos João , Ribeiro João Carlos
Published: February 2024

Usher Syndrome classification takes into account the absence of vestibular function but its correlation with genotype is not well characterized. We intend to investigate whether video Head Impulse Test (vHIT) is useful in screening and to differentiate Usher Syndrome types. 29 Usher patients (USH) with a genetically confirmed diagnosis and 30 healthy controls were studied with vHIT and dizziness handicap inventory questionnaire (DHI). Statistical significant differences between USH1, USH2 and controls were found in the vestibulo-ocular-reflex (VOR) gain of all SCCs, with USH1 patients consistently presenting smaller gains. VOR gain of the right lateral SCC could discriminate controls from USH1, and USH2 from USH1 with an overall diagnostic accuracy of 90%. USH1 DHI correlated with VOR (ρ = − 0,971, p = 0.001). Occurrence rate of covert and overt lateral semicircular canals refixation saccades (RS) was significantly different between groups, being higher in USH1 patients (p < 0.001). USH1 peak velocity of covert and overt saccades was higher for lateral semicircular canals (p < 0.05 and p = 0.001) compared with USH2 and controls. Covert saccades occurrence rate for horizontal SCCs could discriminate USH1 from USH2 patients and controls with a diagnostic accuracy of 85%. vHIT is a fast and non-invasive instrument which allowed us to screen and distinguish Usher patients from controls with a high precision. Importantly, its use allowed further discrimination between USH1 from USH2 groups. Moreover, VOR gain seems to correlate with vertigo-related quality of life in more severe phenotypes.
The carbon emissions of writing and illustrating are lower for AI than for humans
Authors: Tomlinson Bill , Black Rebecca W. , Patterson Donald J. , Torrance Andrew W.
Published: February 2024

As AI systems proliferate, their greenhouse gas emissions are an increasingly important concern for human societies. In this article, we present a comparative analysis of the carbon emissions associated with AI systems (ChatGPT, BLOOM, DALL-E2, Midjourney) and human individuals performing equivalent writing and illustrating tasks. Our findings reveal that AI systems emit between 130 and 1500 times less CO2e per page of text generated compared to human writers, while AI illustration systems emit between 310 and 2900 times less CO2e per image than their human counterparts. Emissions analyses do not account for social impacts such as professional displacement, legality, and rebound effects. In addition, AI is not a substitute for all human tasks. Nevertheless, at present, the use of AI holds the potential to carry out several major activities at much lower emission levels than can humans.
Injury-induced cooperation of InhibinβA and JunB is essential for cell proliferation in Xenopus tadpole tail regeneration
Authors: Nakamura Makoto , Kyoda Tatsuya , Yoshida Hitoshi , Takebayashi-Suzuki Kimiko , Koike Ryota , Takahashi Eri , Moriyama Yuka , Wlizla Marcin , Horb Marko E. , Suzuki Atsushi
Published: February 2024

In animal species that have the capability of regenerating tissues and limbs, cell proliferation is enhanced after wound healing and is essential for the reconstruction of injured tissue. Although the ability to induce cell proliferation is a common feature of such species, the molecular mechanisms that regulate the transition from wound healing to regenerative cell proliferation remain unclear. Here, we show that upon injury, InhibinβA and JunB cooperatively function for this transition during Xenopus tadpole tail regeneration. We found that the expression of inhibin subunit beta A (inhba) and junB proto-oncogene (junb) is induced by injury-activated TGF-β/Smad and MEK/ERK signaling in regenerating tails. Similarly to junb knockout (KO) tadpoles, inhba KO tadpoles show a delay in tail regeneration, and inhba/junb double KO (DKO) tadpoles exhibit severe impairment of tail regeneration compared with either inhba KO or junb KO tadpoles. Importantly, this impairment is associated with a significant reduction of cell proliferation in regenerating tissue. Moreover, JunB regulates tail regeneration via FGF signaling, while InhibinβA likely acts through different mechanisms. These results demonstrate that the cooperation of injury-induced InhibinβA and JunB is critical for regenerative cell proliferation, which is necessary for re-outgrowth of regenerating Xenopus tadpole tails.
Activin is a neural inducer of a male-specific muscle in Drosophila
Authors: Kimura Ken-ichi , Kumano Rimi , Yamamoto Daisuke
Published: February 2024

Drosophila melanogaster has a pair of male-specific muscles called the muscle of Lawrence (MOL) in abdominal segment 5 (A5) of adult flies. The MOL is produced only when its innervating motoneuron expresses FruitlessM (FruM) neural masculinizing proteins. We show that MOL induction is hampered by: (1) silencing electrical activities in the motoneuron, (2) blocking vesicular release from the motoneuron, and (3) knocking down Activin ß (Actß) in the motoneuron or knocking down Actß signaling pathway components in the myoblasts. Our timelapse live imaging of the developing neuromuscular system reveals that, upon contact with the presumptive MOL, the motoneuronal axon retracts concomitant with the progression of MOL degeneration resulting from neural silencing. We conclude that MOL formation depends on the bidirectional trophic interactions between pre- and postsynaptic cells, with motoneuron-derived Actß playing an inducing role in MOL formation.
Starting with 24-h levodopa carbidopa intestinal gel at initiation in a large cohort of advanced Parkinson’s disease patients
Authors: Szatmári Szabolcs , Szász József Attila , Orbán-Kis Károly , Bataga Simona , Ciorba Marius , Nagy Előd , Neagoe Radu , Mihály István , Szász Péter Zsombor , Kelemen Krisztina , Frigy Attila , Csipor-Fodor Andrea , Constantin Viorelia Adelina
Published: February 2024

Continuous intra-jejunal infusion of levodopa-carbidopa intestinal gel (LCIG) is a long-term proven and effective treatment in advanced Parkinson’s Disease (APD). Efficacy and safety of 16-h administration of LCIG has already been established. Additional benefits of 24-h LCIG administration have been reported in several case series and small clinical studies. The aim of this retrospective study was to compare the characteristics of patients who needed 24-h LCIG from the beginning of the DAT (device-aided treatment) with those who remained with the standard 16-h LCIG treatment and to identify particular motives if any. We initiated LCIG in 150 patients out of which in case of 62 patients (41,3%) due to unsatisfactory initial clinical benefits continuous 24-h LCIG was deemed necessary. Despite the subjective complaints and more severe clinical condition, at baseline evaluation we found statistically significant differences between 16-h LCIG cohort and 24-h LCIG cohort only in case of incidence of freezing (47% vs 65%, p = 0.03) and sudden off (32% vs 48%, p = 0.04). Wake hours/daytime LCIG does not always sufficiently improve the patient's quality of life in some patients due to persistent nighttime troublesome symptoms. Instead of labeling the patient as a non-responder, it is worth trying the 24-h LCIG dosage in a carefully selected group of patients, as there is currently no consensus on reliable criteria that serve the decision in these patients.
The characteristics of differentiated yeast subpopulations depend on their lifestyle and available nutrients
Authors: Čáp Michal , Palková Zdena
Published: February 2024

Yeast populations can undergo diversification during their growth and ageing, leading to the formation of different cell-types. Differentiation into two major subpopulations, differing in cell size and density and exhibiting distinct physiological and metabolic properties, was described in planktonic liquid cultures and in populations of colonies growing on semisolid surfaces. Here, we compare stress resistance, metabolism and expression of marker genes in seven differentiated cell subpopulations emerging during cultivation in liquid fermentative or respiratory media and during colony development on the same type of solid media. The results show that the more-dense cell subpopulations are more stress resistant than the less-dense subpopulations under all cultivation conditions tested. On the other hand, respiratory capacity, enzymatic activities and marker gene expression differed more between subpopulations. These characteristics are more influenced by the lifestyle of the population (colony vs. planktonic cultivation) and the medium composition. Only in the population growing in liquid respiratory medium, two subpopulations do not form as in the other conditions tested, but all cells exhibit a range of characteristics of the more-dense subpopulations. This suggests that signals for cell differentiation may be triggered by prior metabolic reprogramming or by an unknown signal from the structured environment in the colony.
Family planning competency following medical school Ob/Gyn clerkships at faith-based and secular sites
Authors: Feltman Rachel N. , Lewis Steven R. , Thompson Nathan E.
Published: February 2024

Contraception and abortion topics are variably, but often poorly, addressed in medical school curricula. Restrictions on contraceptive and abortion care at faith-based hospitals may hinder comprehensive family planning training for medical students during Ob/Gyn clerkships. Here we investigated whether medical students at faith-based and non-faith-based clerkships experienced different observations during their Ob/Gyn clerkship and/or differences in self-perceived competency in patient counseling, objective knowledge, and perceived adequacy of training in contraception and abortion topics post-clerkship. A survey was distributed to third- and fourth-year medical students at New York Institute of Technology, College of Osteopathic Medicine. Across all clerkship sites (n = 102 students), observations of, and competency in, contraceptive care was higher than in abortion care. Students at non-faith-based clerkship sites (n = 54) reported the highest levels of observation of contraceptive and abortion care (19.6–90.7%), while those at Catholic sites (n = 26) typically reported the lowest (7.7–34.6%). Students at non-faith-based sites reported significantly higher competency in contraceptive care and some aspects of abortion care, than those at Catholic, and some other faith-based sites (n = 48). Clerkship training at faith-based sites, specifically Catholic sites, resulted in poorer Ob/Gyn training, particularly in contraceptive care. Training outcomes in abortion care were poor at all Ob/Gyn clerkship sites.
Differences in enteric neuronal density in the NSE-Noggin mouse model across institutes
Authors: Schonkeren Simone L. , Thijssen Meike S. , Idris Musa , Wouters Kim , de Vaan Joëlle , Teubner Andreas , Gijbels Marion J. , Boesmans Werend , Melotte Veerle
Published: February 2024

The enteric nervous system (ENS) is a large and complex part of the peripheral nervous system, and it is vital for gut homeostasis. To study the ENS, different hyper- and hypo-innervated model systems have been developed. The NSE-Noggin mouse model was described as one of the few models with a higher enteric neuronal density in the colon. However, in our hands NSE-Noggin mice did not present with a hyperganglionic phenotype. NSE-Noggin mice were phenotyped based on fur appearance, genotyped and DNA sequenced to demonstrate transgene and intact NSE-Noggin-IRES-EGFP construct presence, and RNA expression of Noggin was shown to be upregulated. Positive EGFP staining in the plexus of NSE-Noggin mice also confirmed Noggin protein expression. Myenteric plexus preparations of the colon were examined to quantify both the overall density of enteric neurons and the proportions of enteric neurons expressing specific subtype markers. The total number of enteric neurons in the colonic myenteric plexus of transgenic mice did not differ significantly from wild types, nor did the proportion of calbindin, calretinin, or serotonin immunoreactive myenteric neurons. Possible reasons as to why the hyperinnervated phenotype could not be observed in contrast with original studies using this mouse model are discussed, including study design, influence of microbiota, and other environmental variables.
Unsupervised deep learning framework for temperature-compensated damage assessment using ultrasonic guided waves on edge device
Authors: Kashyap Pankhi , Shivgan Kajal , Patil Sheetal , Raja B. Ramana , Mahajan Sagar , Banerjee Sauvik , Tallur Siddharth
Published: February 2024

Fueled by the rapid development of machine learning (ML) and greater access to cloud computing and graphics processing units, various deep learning based models have been proposed for improving performance of ultrasonic guided wave structural health monitoring (GW-SHM) systems, especially to counter complexity and heterogeneity in data due to varying environmental factors (e.g., temperature) and types of damages. Such models typically comprise of millions of trainable parameters, and therefore add to cost of deployment due to requirements of cloud connectivity and processing, thus limiting the scale of deployment of GW-SHM. In this work, we propose an alternative solution that leverages TinyML framework for development of light-weight ML models that could be directly deployed on embedded edge devices. The utility of our solution is illustrated by presenting an unsupervised learning framework for damage detection in honeycomb composite sandwich structure with disbond and delamination type of damages, validated using data generated by finite element simulations and experiments performed at various temperatures in the range 0–90 °C. We demonstrate a fully-integrated solution using a Xilinx Artix-7 FPGA for data acquisition and control, and edge-inference of damage. Despite the limited number of features, the lightweight model shows reasonably high accuracy, thereby enabling detection of small size defects with improved sensitivity on an edge device for online GW-SHM.
Quantifying the impact of telemedicine and patient medical advice request messages on physicians' work-outside-work
Authors: Mandal Soumik , Wiesenfeld Batia M. , Mann Devin M. , Szerencsy Adam C. , Iturrate Eduardo , Nov Oded
Published: February 2024

The COVID-19 pandemic has boosted digital health utilization, raising concerns about increased physicians’ after-hours clinical work ("work-outside-work”). The surge in patients’ digital messages and additional time spent on work-outside-work by telemedicine providers underscores the need to evaluate the connection between digital health utilization and physicians’ after-hours commitments. We examined the impact on physicians’ workload from two types of digital demands - patients’ messages requesting medical advice (PMARs) sent to physicians’ inbox (inbasket), and telemedicine. Our study included 1716 ambulatory-care physicians in New York City regularly practicing between November 2022 and March 2023. Regression analyses assessed primary and interaction effects of (PMARs) and telemedicine on work-outside-work. The study revealed a significant effect of PMARs on physicians’ work-outside-work and that this relationship is moderated by physicians’ specialties. Non-primary care physicians or specialists experienced a more pronounced effect than their primary care peers. Analysis of their telemedicine load revealed that primary care physicians received fewer PMARs and spent less time in work-outside-work with more telemedicine. Specialists faced increased PMARs and did more work-outside-work as telemedicine visits increased which could be due to the difference in patient panels. Reducing PMAR volumes and efficient inbasket management strategies needed to reduce physicians’ work-outside-work. Policymakers need to be cognizant of potential disruptions in physicians carefully balanced workload caused by the digital health services.
Bronchial epithelial transcriptomics and experimental validation reveal asthma severity-related neutrophilc signatures and potential treatments
Authors: Yan Qian , Zhang Xinxin , Xie Yi , Yang Jing , Liu Chengxin , Zhang Miaofen , Zheng Wenjiang , Lin Xueying , Huang Hui-ting , Liu Xiaohong , Jiang Yong , Zhan Shao-feng , Huang Xiufang
Published: February 2024

Airway epithelial transcriptome analysis of asthma patients with different severity was used to disentangle the immune infiltration mechanisms affecting asthma exacerbation, which may be advantageous to asthma treatment. Here we introduce various bioinformatics methods and develop two models: an OVA/CFA-induced neutrophil asthma mouse model and an LPS-induced human bronchial epithelial cell damage model. Our objective is to investigate the molecular mechanisms, potential targets, and therapeutic strategies associated with asthma severity. Multiple bioinformatics methods identify meaningful differences in the degree of neutrophil infiltration in asthma patients with different severity. Then, PTPRC, TLR2, MMP9, FCGR3B, TYROBP, CXCR1, S100A12, FPR1, CCR1 and CXCR2 are identified as the hub genes. Furthermore, the mRNA expression of 10 hub genes is determined in vivo and in vitro models. Reperixin is identified as a pivotal drug targeting CXCR1, CXCR2 and MMP9. We further test the potential efficiency of Reperixin in 16HBE cells, and conclude that Reperixin can attenuate LPS-induced cellular damage and inhibit the expression of them. In this study, we successfully identify and validate several neutrophilic signatures and targets associated with asthma severity. Notably, Reperixin displays the ability to target CXCR1, CXCR2, and MMP9, suggesting its potential therapeutic value for managing deteriorating asthma.
Catalyst-free late-stage functionalization to assemble α-acyloxyenamide electrophiles for selectively profiling conserved lysine residues
Authors: Zhao Yuanyuan , Duan Kang , Fan Youlong , Li Shengrong , Huang Liyan , Tu Zhengchao , Sun Hongyan , Cook Gregory M. , Yang Jing , Sun Pinghua , Tan Yi , Ding Ke , Li Zhengqiu
Published: February 2024

Covalent probes coupled with chemical proteomics represent a powerful method for investigating small molecule and protein interactions. However, the creation of a reactive warhead within various ligands to form covalent probes has been a major obstacle. Herein, we report a convenient and robust process to assemble a unique electrophile, an α-acyloxyenamide, through a one-step late-stage coupling reaction. This procedure demonstrates remarkable tolerance towards other functional groups and facilitates ligand-directed labeling in proteins of interest. The reactive group has been successfully incorporated into a clinical drug targeting the EGFR L858R mutant, erlotinib, and a pan-kinase inhibitor. The resulting probes have been shown to be able to covalently engage a lysine residue proximal to the ATP-binding pocket of the EGFR L858R mutant. A series of active sites, and Mg2+, ATP-binding sites of kinases, such as K33 of CDK1, CDK2, CDK5 were detected. This is the first report of engaging these conserved catalytic lysine residues in kinases with covalent inhibition. Further application of this methodology to natural products has demonstrated its success in profiling ligandable conserved lysine residues in whole proteome. These findings offer insights for the development of new targeted covalent inhibitors (TCIs).
Real-time in situ fluorescence imaging of telomerase and miR378 in living cells using a two-color DNA tetrahedron nanoprobe combined with molecular beacons
Authors: Guang Jiejie , Wang Shan , Fan Bingyuan , Yu Ziyao , Gao Yahui , Pan Jinru , Xi Junting , Meng Wei , Hu Fang
Published: February 2024

A DNA tetrahedron nanoprobe (DTP) with a functionalized vertex and edge is designed for the reliable detection of miR378 and telomerase in living cells. This strategy is simple to prepare, highly specific, less cytotoxic, and biocompatible.
Visual monitoring of biocatalytic processes using small molecular fluorescent probes: strategies-mechanisms-applications
Authors: Chen Guang , Xu Jie , Ma Siyue , Ji Xinrui , Carney Jared B. , Wang Chao , Gao Xiaoyong , Chen Pu , Fan Baolei , Chen Ji , Yue Yanfeng , James Tony D.
Published: February 2024

Real-time monitoring of biocatalytic-based processes is significantly improved and simplified when they can be visualized.
An aqueous alkaline zinc–sulfur flow battery
Authors: Nie Rui , Nie Yizhe , Wu Jiajun , Yu Lihong , Liu Le , Xi Jingyu
Published: February 2024

This study constructs an aqueous alkaline zinc–sulfur flow battery by adjusting the pH of the negolyte and using a nickel-based material to catalyze the posolyte reaction.
Computational tools to study non-covalent interactions and confinement effects in chemical systems
Authors: Vargas Rubicelia , Garza Jorge , Martínez Ana , Ibarra Ilich A.
Published: February 2024

Confinement, a common phenomenon in chemistry, modifies the electronic structure and therefore intermolecular interactions in chemical systems.
Experimental demonstration of acoustic shock-wave-induced solid-state morphological transformation from irregular to rod shape: a case study of l-tyrosine
Authors: Aswathappa Sivakumar , Dai Lidong , Dhas S. Sahaya Jude , Dhas S. A. Martin Britto , Bharathi K. Kamala , Kumar Raju Suresh , Almansour Abdulrahman I.
Published: February 2024

Herein, we report the direct and catalytic-free process of the conversion of the solid-state shape of an amino acid material, namely l-tyrosine, from irregular to rod shapes as a result of its processing of acoustic shock waves.
Cd(ii) and Zn(ii) coordination polymer-assisted CO2/cyclohexene oxide copolymerization with a double metal cyanide catalyst
Authors: Huang Zi-Qing , Chen Jia-Qi , Zhang Xiao-Yu , Yuan Cheng-Kai , Wang Peng , Zhao Yue , Zhao Bao-Cheng , Qi Wei-Xin , Sun Wei-Yin
Published: February 2024

Three new coordination polymers with Zn(ii) and Cd(ii) metal centers were synthesized and applied to cocatalyze CO2/CHO polymerization with DMC.
Polypyrrole-coated cobalt sulfide as an effective host for sulfur cathode
Authors: Yi Fengjin , Jia Baorui , Song Ruoqi , Zhang Jihui , Li Mei , Liu Weiliang , Yao Jinshui , Cui Jiaxi , Wang Yuanhao , Ren Manman
Published: February 2024

The CoS@PPy not only shows excellent chemisorption toward lithium polysulfides, but also can accelerate their conversion.
Tuning d-orbitals to control spin–orbit coupling in terminated MXenes
Authors: Yang Tao , Liu Xiaojun , Fang Jian , Liu Zhi , Qiao Zheng , Zhu Ziqiang , Cheng Qianju , Zhang Yaoyao , Chen Xiaolan
Published: February 2024

Schematic of boosting the effective SOC effect by inducing stronger on-site Coulomb repulsion as a pivot.
Impact of isoelectronic substitution on the excited state processes in polycyclic aromatic hydrocarbons: a joint experimental and theoretical study of 4a,8a-azaboranaphthalene
Authors: Sturm Floriane , Bühler Michael , Stapper Christoph , Schneider Johannes S. , Helten Holger , Fischer Ingo , Röhr Merle I. S.
Published: February 2024

Substituting CC with the isoelectronic BN units is a promising approach to modify the optoelectronic properties of polycyclic aromatic hydrocarbons.
Computational investigation of single and multiple boron atom doped WS2 monolayers for superior electrocatalytic reduction of nitrogen
Authors: Yin Zehong , Cao Jingeng , Li Xiuyuan , Li Nan
Published: February 2024

A series of novel Bn/WS2 can facilitate NRR with limiting potential no more than 0.40 eV and may be easily obtained in lab without regulating precise number of catalytic sites. Also, the steric hindrance of atoms near catalytic sites was revealed.
Electronic origin of negative thermal expansion in samarium hexaboride revealed by X-ray diffraction and total scattering
Authors: Li Li , Dove Martin T. , Wei Zhongsheng , Phillips Anthony E. , Keeble Dean S.
Published: February 2024

Using X-ray diffraction and measurements of the pair distribution function we show that negative thermal expansion in SmB6 arises from charge transfer rather than the traditional tension effect.
Realization of multifunctional transformation based on the vanadium dioxide-assisted metamaterial structure
Authors: Weng Xuehui , Yan Dexian , Qiu Yu , Li Xiangjun , Zhang Le , Li Jining
Published: February 2024

A multifunctional device and a design method are proposed based on the vanadium dioxide (VO2)-assisted metamaterial structure.
Theoretical investigation of multi-spin excited states of anthracene radical-linked π-conjugated spin systems by computational chemistry
Authors: Kato Ken , Teki Yoshio
Published: February 2024

Exchange interactions, g-values, and fine-structure splitting in the multi-spin excited states of anthracene radical-linked π-conjugated spin systems are calculated by DFT method. Dependence on radical species, π-topology, and linker are revealed.
Highly active and stable RuO2/MgF2 catalysts for efficient HCl oxidation in the fluorochemical industry
Authors: Gong Yufeng , Nie Siheng , Ji Honglin , Fu Linying , Ma Rui , Lu Xinqing , Fu Yanghe , Zhu Weidong
Published: February 2024

The developed catalyst RuO2/MgF2 shows a remarkable activity and stability in the oxidation of HCl contaminated with HF and may be applicable in the sustainable fluorochemical industry for chlorine recycling.
Sustainable production of carbazole-based BioAIEgens from lignin major motifs
Authors: Ji Jianwei , Ding Chuangchi , Li Shouji , Guo Tenglong , Reinhold Julian Skagfjörd , Meng Sen , Zhu Wenqing , Ji Xiaohui , Cai Xu-Min , Zhang Bo
Published: February 2024

A new strategy for multi-component synthesis of functionalized carbazole-based AIEgens from lignin phenolic β-O-4 model linkages was developed by a one-pot, two-step method with low-cost CuCl2 as catalyst.
Interpreting the charge transfer to solvent state in the photoionization of potassium ferrocyanide in an aqueous solution
Authors: Hu Zhijian , Yang Songqiu , Zhang Yan , Liu Huaxin , Yin Hongming , Liu Jianyong
Published: February 2024

Evidence suggests that a portion of the electron density in the CTTS state of potassium ferrocyanide is located on the empty orbital of the solvent water molecule.
Understanding the bonding and aromaticity of [Au3{C4H4(X)4E}3]− (X = CF3, CN, BO; E = Si, Ge): trinuclear gold superhalogens
Authors: Das Subhra , Sinha Swapan , Roymahapatra Gourisankar , Orozco-Ic Mesías , Chandra De Gobinda , Giri Santanab
Published: February 2024

The first Principal study on [Au3{C4H4(X)4E}3]− (X = CF3, CN, BO; E = Si, Ge) reveals their superhalogen character with anionic trinuclear Au3 core. Magnetic response calculations based on the magnetically induced current densities and the induced magnetic field confirm the aromatic nature.
Quantifying the hydrogen-bond propensity of drugs and its relationship with Lipinski's rule of five
Authors: Haritha Mambatta , Sreerag Manikandan , Suresh Cherumuttathu H.
Published: February 2024

Molecular electrostatic potential (MESP) topology data of chemical motifs in drugs provide prediction on their hydrogen bond propensity with H2O. The hydrogen bond propensity shows correlation with Lipinski's Ro5 parameters.
A fluorescent DNAzyme-based biosensor for the detection of lead ions using carbon quantum dots prepared from grapefruit peel
Authors: Zhao Weiqin , Huang Chun , Zhu Youyu , Li Yuangang , Duan Yingfeng , Gao Jie
Published: February 2024

The key design strategy lies in hemin/G-CQDs. The fluorescence of G-CQDs was quenched after binding with hemin and recovered after removing hemin by combining with a G-quadruplex.
Electrochemical detection and catalytic reduction of nitrobenzene using a bimetallic NiS2/Fe3S4 magnetic heterostructure: an innovative approach for environmental remediation
Authors: Nazir Irfan , Haq Zia Ul , Bashir Arshid , Qureashi Aaliya , Ganaie Firdous Ahmad , Fatima Kaniz , Irfan Sheikh , Dar Ghulam Nabi , Pandith Altaf Hussain
Published: February 2024

A synthetically green, novel bifunctional NiS2/Fe3S4 magnetic heterostructure for selective detection and catalytic reduction of toxic nitrobenzene.
CrXY (X/Y = S, Se, Te) monolayers as efficient anode materials for Li and Na-ion batteries: a first-principles study
Authors: Sahoo Shubham , Kumari Puja , Ray Soumya Jyoti
Published: February 2024

Over the last decade, 2D materials have been of great interest in the energy storage field.
Biogenic synthesis of silver nanoparticles using Rubus fruticosus extract and their antibacterial efficacy against Erwinia caratovora and Ralstonia solanacearum phytopathogens
Authors: Khan Adnan , Ahmad Nisar , Fazal Hina , Ali Mohammad , Akbar Fazal , Khan Ishaq , Tayyab Mohammad , Uddin Muhammad Nazir , Ahmad Naveed , Abdel-Maksoud Mostafa A. , Saleh Ibrahim A. , Zomot Naser , AbdElgawad Hamada , Rauf Kamran , Iqbal Babar , Teixeira Filho Marcelo Carvalho Minhoto , El-Tayeb Mohamed A. , Jalal Arshad
Published: February 2024

In the current research, we produced green, cost-effective, eco-friendly silver nanoparticles using a single-step approach.
Detailed mechanism study of volatile organic compound decomposition and oxidation removal based on a ReaxFF MD method
Authors: Wang Shuo , Wu Xiaoqing , Chen Xiaozhen
Published: February 2024

Volatile organic compounds (VOCs) are typical air pollutants as well as gaseous wastes that contain energy.
Tailoring magnetic Sn-MOFs for efficient amoxicillin antibiotic removal through process optimization
Authors: Alshammari Basmah H. , Alanazi Kaseb D. , Ahmad Omar A. Sheej , Sallam Sahar , Al-Bagawi Amal H. , Alsehli Amal H. , Alshammari Bandar M. , El-Metwaly Nashwa M.
Published: February 2024

This study investigated the efficacy of magnetic Sn metal–organic frameworks (MSn-MOFs) in removing the insecticide amoxicillin (AMX) from aqueous solutions.
I2/DMSO-mediated oxidative C–C and C–heteroatom bond formation: a sustainable approach to chemical synthesis
Authors: Singhal Rakshanda , Choudhary Satya Prakash , Malik Babita , Pilania Meenakshi
Published: February 2024

A variety of bioactive compounds can be synthesized via C–C and C–X (X = O/S/N/Se/Cl/Br) bond formation using an efficient catalytic system I2/DMSO. This review highlights the progress and identifies potential paths for future research in this field.
Intrinsic dynamic and static natures of APn--X+--BPn σ(3c–4e) type interactions (APn = BPn = N, P, As and Sb; X = H, F, Cl, Br and I) in bicyclo[3.3.3] and bicyclo[4.4.4] systems and their behaviour, elucidated with QTAIM dual functional analysis
Authors: Nishide Taro , Nakanishi Waro , Hayashi Satoko
Published: February 2024

Natures of the symmetric and nonsymmetric Pn⋯X+⋯Pn σ(3c–4e) type interactions (Pn = N, P, As and Sb; X = H, F, Cl, Br and I) in bicyclo[3.3.3] and [4.4.4] systems are elucidated, after clarifying the stability, where X+ incorporated in the cage.
Early-stage performance change of gas diffusion electrodes for CO2 electroreduction to formate
Authors: Theußl Verena , Weinrich Henning , Lisi Fabrizio , Tempel Hermann , Eichel Rüdiger-A.
Published: February 2024

Gas diffusion electrodes used for CO2 electroreduction to formate are still inadequate regarding lifetime and stability. Here catalyst agglomeration and loss of hydrophobicity were identified as reasons for early-stage performance changes.
Intercalative and non-intercalative photo-recharge using all-solid-state cells for solar energy conversion and storage
Authors: Yoshimoto Masataka , Tamura Kazuhisa , Watanabe Kenta , Shimizu Keisuke , Horisawa Yuhei , Kobayashi Takeshi , Tsurita Hanae , Suzuki Kota , Kanno Ryoji , Hirayama Masaaki
Published: February 2024

We have successfully demonstrated both Li+-deintercalative and non-intercalative photo-recharge using a-TiO2:Nb/Li3PO4/Li in an all-solid-state cell and operando X-ray diffractometry.
Introduction of electron-deficient unit in resorcinol-formaldehyde resin to construct donor–acceptor conjugated polymer for enhancing photocatalytic H2O2 production
Authors: Li Xinyue , Zheng Qiuang , Wang Xiaoran , Zheng Qiuyu , Zhang Yi , Cong Yanqing , Lv Shi-Wen
Published: February 2024

Intramolecular donor–acceptor conjugated polymer was constructed in resorcinol-formaldehyde resin by embedding benzothiadiazole, which can reduce the Gibbs free energy for two-electron oxygen reduction and improve photocatalytic H2O2 evolution.
Interfacial engineering design induces enriched-defects expediting catalytic conversion kinetics of polysulfides
Authors: Zhang Guixin , Chen Xiaorong , Yu Xinmeng , Li Qingyu , Wang Hongqiang , Hu Sijiang , Jiang Juantao , Huang Youguo , Ma Zhaoling
Published: February 2024

The functionalized separators of CoS2–MoS2/CNT with enriched-defects and enhanced-activity are used to accelerate the redox kinetics of lithium polysulfides (LiPSs) in the lithium–sulfur (Li–S) batteries.
Insights into the eradication of drug resistant Staphylococcus aureus via compound 6-nitrobenzo[cd]indole-2(1H)-ketone
Authors: Qin Hongshuang , Li Lin , Chen Shuhan , Han Xuwei , Min Runan , Guo Yanxiang , Liu Tao , Zhao Chuanqi
Published: February 2024

6-Nitrobenzo[cd]indole-2(1H)-ketone (compound C2) effectively eliminates drug-resistant Staphylococcus aureus, inhibits biofilm formation and accelerates wound healing in a mouse model.
Hydrogel: a new material for intravesical drug delivery after bladder cancer surgery
Authors: Wu Yalong , Gu Xinquan , Chen Xiaoxi , Cui Yongliang , Jiang Wei , Liu Bin
Published: February 2024

The standard treatment for non-muscle invasive bladder cancer (NMIBC) is transurethral resection of bladder tumor (TURBT).
Bioinspired and biomimetic strategies for inflammatory bowel disease therapy
Authors: Zhang Limei , Ye Peng , Zhu Huatai , Zhu Liyu , Ren Yuting , Lei Jiandu
Published: February 2024

IBionic vector constructs have shown therapeutic efficacy in inflammatory bowel disease due to their highly biocompatible “self” nature and specificity in targeting tissues and organs.
The structure of Pd-functionalized UiO-67 during CO2 hydrogenation
Authors: Skorynina Alina A. , Lazzarini Andrea , Sannes Dag Kristian , Kozyr Elizaveta G. , Ahoba-Sam Christian , Bordiga Silvia , Olsbye Unni , Bugaev Aram L.
Published: February 2024

Multi-technique operando investigation reveals the detailed evolution of UiO-67 MOF with embedded Pd nanoparticles under CO2 hydrogenation reaction conditions at elevated pressures and temperatures.
A highly sensitive lifetime-based luminescent manometer and bi-functional pressure–temperature sensor based on a spectral shift of the R-line of Mn4+ in K2Ge4O9
Authors: Szymczak M. , Piotrowski W. M. , Woźny P. , Runowski M. , Marciniak L.
Published: February 2024

As presented in the manuscript the K2Ge4O9:Mn4+ can be used as a luminescent pressure and temperature sensor. The pressure sensing can be achieved based on the kinetics of the 2E state luminescence and the spectral position of the R line can be used for temperature sensing.
Photoelectrochemical detection of copper ions based on a covalent organic framework with tunable properties
Authors: Li Jing , Hou Lu , Jiang Yue , Wei Mei-Jie , Wang Cheng-Shuang , Li Heng-Ye , Kong Fen-Ying , Wang Wei
Published: February 2024

Porphyrin-tetrathiazole COF (TT-COF(Zn)) was used as photoactive materials for photoelectrochemical detection of copper ions.
Recycling organoiridium waste to [(1,5-cyclooctadiene)IrCl]2
Authors: Cherepakhin Valeriy , Williams Travis J.
Published: February 2024

Oxidative degradation of organoiridium waste by bleach enables quantitative iridium recovery without generating the highly inert metal. Based on that, we developed an ideal method for iridium recycling in academic-scale laboratories.
3-Perfluoroalkylated fluorescent coumarin dyes: rational molecular design and photophysical properties
Authors: Ikemura Ayano , Karuo Yukiko , Uehashi Yuki , Agou Tomohiro , Ebihara Masahiro , Kubota Yasuhiro , Inuzuka Toshiyasu , Omote Masaaki , Funabiki Kazumasa
Published: February 2024

The photochemical properties of a coumarin derivative with a promising electron-withdrawing fluoroalkyl group at the 3-position in solution and in the crystal were investigated in detail.
Co–N–C catalysts derived from folic acid and mediated by hydrazine hydrate for selective hydrogenation of quinoline
Authors: Rong Xuejiao , Li Hua , Chen Ligong , Yuan Binwei , Guo Anni , Jiang Zhaoshuo , Bai Guoyi , Wang Bowei
Published: February 2024

Hydrazine hydrate not only facilitated the loading of metal Co, but also regulated the morphology of the catalyst, promoted the uniform distribution of metal Co, and effectively improved the catalytic hydrogenation activity of the catalyst.
Synergic effect of CaI2 and LiI on ionic conductivity of solution-based synthesized Li7P3S11 solid electrolyte
Authors: Tu Tran Anh , Toan Tran Viet , Anh Luu Tuan , Thang Le Van , Phuc Nguyen Huu Huy
Published: February 2024

Li7P3S11 doped with CaX2 (X = Cl, Br, I) and LiI solid electrolytes were successfully prepared by liquid-phase synthesis using acetonitrile as the reaction medium.
Sensitive Cr3+ sensor based on novel poly(luminol-co-1,8-diaminonaphthalene)/CeO2/MWCNTs nanocomposites
Authors: Al-Sodies Salsabeel , Asiri Abdullah M. , Alam M. M. , Alamry Khalid A. , Hussein Mahmoud A. , Rahman Mohammed M.
Published: February 2024

In this study, PLim-DAN was synthesized and subsequently modified with MWCNTs and CeO2 NPs. The electroactivity of the developed nanocomposites was tested as an electrochemical sensor to measure the concentration of Cr3+ ions in phosphate buffers.
Construction of Bi-based amorphous/crystalline heterostructures for efficient potassium ion storage
Authors: Yang Hankun , Zhang Xiaoqing , Li Wei , Chen Yufang , Tang Xiaolei , Wu Ying , Wei Qiliang , Wang Xianyou , Shu Hongbo
Published: February 2024

A heterogeneous structure generates interfacial built-in electric fields. The amorphization strategy enhances K+ diffusion kinetics and K+ adsorption energy and mitigates the impact of volume expansion during potassiation/de-potassiation processes.
Beyond the tail: the consequence of context in histone post-translational modification and chromatin research
Authors: Weinzapfel Ellen N. , Fedder-Semmes Karlie N. , Sun Zu-Wen , Keogh Michael-Christopher
Published: February 2024

The role of histone post-translational modifications (PTMs) in chromatin structure and genome function has been the subject of intense debate for more than 60 years. Though complex, the discourse can be summarized in two distinct — and deceptively simple — questions: What is the function of histone PTMs? And how should they be studied? Decades of research show these queries are intricately linked and far from straightforward. Here we provide a historical perspective, highlighting how the arrival of new technologies shaped discovery and insight. Despite their limitations, the tools available at each period had a profound impact on chromatin research, and provided essential clues that advanced our understanding of histone PTM function. Finally, we discuss recent advances in the application of defined nucleosome substrates, the study of multivalent chromatin interactions, and new technologies driving the next era of histone PTM research.
Self‐attention residual network‐based spatial super‐resolution synthesis for time‐varying volumetric data
Authors: Ma Ji , Ye Yuhao , Chen Jinjin
Published: February 2024

In the field of scientific visualization, the upscaling of time‐varying volume is meaningful. It can be used in in situ visualization to help scientists overcome the limitations of I/O speed and storage capacity when analysing and visualizing large‐scale, time‐varying simulation data. This paper proposes self‐attention residual network‐based spatial super‐resolution (SARN‐SSR), a spatial super‐resolution model based on self‐attention residual networks that can generate time‐varying data with temporal coherence. SARN‐SSR consists of two components: a generator and a discriminator. The generator takes the low‐resolution volume sequences as the input and gives the corresponding high‐resolution volume sequences as the output. The discriminator takes both synthesized and real high‐resolution volume sequence as the input and gives a matrix to predict the realness as the output. To verify the validity of SARN‐SSR, four sets of time‐varying volume datasets are applied from scientific simulation. In addition, SARN‐SSR is compared on these datasets, both qualitatively and quantitatively, with two deep learning‐based techniques and one traditional technique. The experimental results show that by using this method, the closest time‐varying data to the ground truth can be obtained.
Short-lived active margin magmatism preceding Variscan collision in the Western French Massif Central
Authors: Berger Julien , Beau-Hurdebourcq Léa , Serrano Julien , Benoit Mathieu , Grégoire Michel , Benmammar Anissa , Duchene Stéphanie , Bruguier Olivier , Baele Jean-Marc
Published: February 2024

This paper presents and discusses new geochronological and petrological data on a suite of calc-alkaline plutons composed predominantly of diorites and tonalites from the West Massif Central. Their petrochemical fingerprints are compatible with partial melting of a hydrous mantle wedge followed by fractional crystallization of amphibole and plagioclase before final emplacement between 5 and 8 kbar within the continental upper plate of a subduction system. In situ U-Pb zircon dating on tonalites yields a fairly narrow age range of 365−354 Ma (including uncertainties) for igneous crystallization. These calc-alkaline plutons imply active margin magmatism near the Devonian-Carboniferous boundary and are contemporaneous with the back-arc magmatism and HP metamorphism as dated by recent studies. However, such isolated igneous bodies do not form a transcrustal magmatic arc but rather represent dispersed plutons emplaced within less than 30 Myr when all data from the Variscan belt of France are considered. In Limousin, they intrude migmatitic paragneisses and retrogressed eclogites from the Upper Gneiss Unit (UGU), suggesting that the high pressure rocks were already exhumed at 19−30 km depth before 365 Ma. Moreover, the diorites and tonalites are never found within units below the UGU. It therefore suggests that these tectono-metamorphic units of the Western French Massif Central were piled up after 354 Ma. Altogether these results support the monocyclic model for Variscan geodynamics in the French Massif Central, with the transition between oceanic subduction and continental collision taking place between Upper Devonian and Lower Carboniferous.
3D laser scanning applied in conjunction with BIM: A fast and automated approach to inverse modeling
Authors: Hong Fubin , Gao Jian , Hu Xiangyuan , Chen Sian , Geng Ruoxi , Chen Hao
Published: February 2024

Nowadays, 3D laser scanning technology is increasingly applied to the construction industry as a means of collecting real-life building information, which is highly accurate, fast, and visualized, and can improve the efficiency and quality of construction projects, saving time and cost. The integration of 3D laser scanning and BIM technology generally requires reverse modeling of the point cloud. There are many ways to reverse model a 3D model from a point cloud model, but how to reverse model more efficiently is still the current research direction. In this paper, we propose a method for reverse modeling of point cloud by combining 3D laser scanning technology and Dynamo visual programming platform, which can perform rapid and automatic reverse modeling of shaped components and add family libraries, which can be retrieved at any time in the subsequent projects and make secondary edits to the constructed model.
The effect of a new process on the environment of soil in ion adsorption rare earth ores
Authors: Li Shuangquan , Yan Xiao , Zhu Xuezhe , Zhou Yupin , Zhang Mingjiang , Sun Qi , Long Zhiqi
Published: February 2024

Rare earths are a kind of mineral resource with important strategic value, playing an irreplaceable key role in modern high-tech development and other fields. However, how to realize the efficient and green mining of rare earth resources has been a key issue that the rare earth industry has been trying to break through, because the rare earth mining process is prone to pollute ecological environments such as soil and water. Ion adsorption rare earth ore, mainly distributed in the south of China, is one of the rare earths, for which rare earth researchers have developed a new process leaching system with magnesium salt. In this study, the soil environmental problems as well as the microbial community structure underneath this new process heap-leaching demonstration site are evaluated. The results of the study showed that under the new process, there was a significant accumulation of sulfate content in the soil of the heap-leaching site and an imbalance in the soil calcium-magnesium ratio, which may disrupt the soil structure and reduce soil fertility. Meanwhile, the microbial community structure before and after the leaching site showed large differences at different points and depths, but didn't cause ecological risks. This study helps us to understand the environmental problems and impacts that may be caused by the new process of magnesium salt, and also helps to promote the application of the new process of magnesium salt leaching of ion adsorption rare earth ore, which lays the foundation for the exploitation of rare earth resources.
3D Computational Analysis of Concrete Engineering Based on BIM Technology
Authors: Cui Qingyu , Hong Zeyu
Published: February 2024

In order to improve the accuracy and efficiency of engineering quantity calculation, this study is based on BIM technology and takes concrete engineering as the research object. Through three-dimensional computational analysis method, comprehensive quantification and visualization of concrete engineering are achieved, improving the accuracy and controllability of the construction process. Firstly, the advantages of BIM based 3D computing were introduced. Subsequently, BIM based structural seismic analysis was proposed, and the structural analysis model based on Revit software was formed simultaneously with the creation of the structural geometric model. While creating the geometric model, the analytical model automatically connects at the nodes. The process of creating a geometric model is carried out in the order of layer by layer construction from low to high in the actual construction project. On the basis of the Revit model, a magician developed by Shanghai Bicheng was used to cut the components, and then the IS BIMQS plugin was used to attach the calculation rules to the list, directly extracting the engineering quantity from the model. Through comparative analysis, it is found that different methods of calculating engineering quantities have their own advantages and disadvantages. Choosing the appropriate output method and calculation tools can efficiently utilize the BIM model information during the design phase and accurately calculate engineering quantities.This study demonstrates the superiority of three-dimensional computational analysis of concrete engineering based on BIM technology, which not only improves the accuracy and consistency of engineering quantity, but also achieves significant advantages in project management and decision-making. This provides empirical research support for promoting BIM technology in the field of concrete engineering in the future, and provides useful experience and reference for the digital transformation of construction engineering.