bluuebunny/crossref_metadata_2025_split huggingface dataset:
ATP‐Independent Turnover of Dinitrogen Intermediates Captured on the Nitrogenase Cofactor
Authors: Lee Chi Chung , Stang Martin , Ribbe Markus W. , Hu Yilin 
Published: March 2024

AbstractNitrogenase reduces N2 to NH3 at its active‐site cofactor. Previous studies of an N2‐bound Mo‐nitrogenase from Azotobacter vinelandii suggest binding of three N2 species via asymmetric belt‐sulfur displacements in the two cofactors of its catalytic component (designated Av1*), leading to the proposal of stepwise N2 reduction involving all cofactor belt‐sulfur sites; yet, the evidence for the existence of multiple N2 species on Av1* remains elusive. Here we report a study of ATP‐independent, EuII/SO32−‐driven turnover of Av1* using GC‐MS and frequency‐selective pulse NMR techniques. Our data demonstrate incorporation of D2‐derived D by Av1* into the products of C2H2‐ and H+‐reduction, and decreased formation of NH3 by Av1* concomitant with the release of N2 under H2; moreover, they reveal a strict dependence of these activities on SO32−. These observations point to the presence of distinct N2 species on Av1*, thereby providing strong support for our proposed mechanism of stepwise reduction of N2 via belt‐sulfur mobilization.
Anaesthetic records: an evaluation of variation across England
Authors: Fenton R. , Thompson C. , Drake S. , Foley L. , Cook T. M. 
Published: March 2024

SummaryWe collected blank non‐specialist anaesthetic records from 71 National Health Service Trusts in England. A data set was established by collating all data items found in an initial tranche of 28 records. All 71 records were subsequently analysed for each data item in this data set. We found significant variation: the most populated record included 216 data items and the least included 38 data items: a greater than five‐fold variation. There was significant variation in the inclusion of data items commonly considered important to patient safety; 42% of records omitted documentation of fasting status, 72% omitted documentation of a discussion around the risk of accidental awareness during general anaesthesia, 92% omitted documentation of quantitative neuromuscular blockade monitoring and 63% omitted documentation for ‘Stop Before You Block’ when performing regional anaesthesia. The study highlights significant variability in the composition of anaesthetic records across England which may impact on its value as a data repository, an action trigger, a medicolegal account, and a tool to facilitate safe handover. Standardisation of the anaesthetic record or the establishment of standards of recording would help to allay potential risks to patient safety and assist in guiding future procurement of electronic solutions for anaesthetic records.
Utilization of industrial by‐product gypsum to prepare urea gypsum cocrystals as a sustained release fertilizer: A review
Authors: Zhao Jiang , Jia Caiyun , Fang Xiaoxia , Xiao Anni , Zhang Haijun 
Published: March 2024

AbstractThe large‐scale accumulation of industrial by‐product gypsum has led to land embezzlement and serious environmental pollution. Meanwhile, as a predominantly used nitrogen fertilizer, urea shows a disadvantage of high solubility in soil. Therefore, it can hydrolyze into large amounts of ammonium salts so rapidly that cannot be absorbed efficiently by crops. The sustainable method of using industrial by‐product gypsum to synthesize urea gypsum cocrystals is a promising way to solve above challenges. The synthesized urea gypsum shows low aqueous solubility and hygroscopicity, which can be used as sustained release fertilizer. In this review, the present status regarding urea gypsum is systematically reviewed, including its development history, preparation methods, impact of different raw materials, evaluation of products performance, and large‐scale trials. This review aims to reveal the current situation, identify current gaps, and provide suggestions for future investigations concerning urea gypsum.
CO2‐Free Ethylene Oxide Production via Liquid‐Phase Epoxidation with Fe2O3/MSM Catalyst
Authors: Maqbool Muhammad , Parveen Nazia , Jaffar Saima , Hassan Sadaf Ul , Mahmood Asif , Al‐Masry Waheed , Kim Taewook , Han Soo‐Kyung , Park Chan Ho , Razzaque Shumaila , Akhter Toheed 
Published: March 2024

AbstractIn this study, we present an approach for ethylene oxide (EO) production that addresses environmental concerns by eliminating greenhouse gas emissions. Our catalyst, Fe2O3/MSM, was synthesized using a hydrothermal method, incorporating Fe2O3 nanoparticles into a well‐structured mesoporous silica matrix (MSM). We selected peracetic acid as the oxidant, enabling CO2‐free EO production while yielding valuable by‐products such as acetic acid, monoethylene glycol, and diethylene glycol. X‐ray diffraction (XRD), X‐ ray photoelectron spectroscopy (XPS), and Brunauer‐Emmett‐Teller (BET) analyses confirmed the heteroatom structure of the catalysts and porosity, while Transmission electron microscopy (TEM) analysis provided insights into its morphology. Then, the synthesized catalyst was used in the liquid‐phase epoxidation of ethylene for EO production. Our systematic experiments involved varying critical parameters such as temperature, ethylene to oxidant ratio, catalyst dosage, and solvent to optimize EO selectivity and ethylene conversion. The results of this study demonstrated an 80.2 % ethylene conversion to EO with an EO selectivity of 87.6 %. The production process yielded valuable by‐products without CO2 emissions, highlighting its environmental friendliness.
Pre‐Lithiation Technology for Rechargeable Lithium‐Ion Batteries: Principles, Applications, and Perspectives
Authors: Li Shuang , Jiang Jiangmin , Zheng Yun , Ju Zhicheng , Zhuang Quanchao , Wu Kai , Shao Huaiyu , Zhang Xiaogang 
Published: March 2024

AbstractLithium‐ion batteries (LIBs) have been widely used as a new energy storage system with high energy density and long cycle life. However, the solid electrolyte interface (SEI) formed on the surface of anode consumes excess active lithium during the initial cycle, resulting in an initial irreversible capacity loss (ICL) and reducing the overall electrochemical performance. To solve the critical issue, pre‐lithiation technology has been accepted as one of the most promising strategies. Due to the pre‐lithiated treatment provides additional active lithium to compensate for the ICL and effectively improves initial Coulombic efficiency (ICE), leading to raising the working voltage, increasing the Li+ concentration, as well as improving the energy density and cycle stability of LIBs. In this overview, the causes of ICL in LIBs are analyzed from different perspectives, and various pre‐lithiation strategies are systematically classified and summarized. Finally, some current problems and development prospects in this field are summarized, with prospects for realizing industrialized technologies.
Green supplier development and sustainable supply chain management
Authors: Wamalwa Lucy Simani , Nang'ole Meyer Patricia 
Published: March 2024

AbstractThe rapid rise in demand for sustainably produced goods over the last decade has made integrating environmental sustainability practices into the supply chain a strategic capability for many businesses. Despite the rapid growth of green supply chain management research, scholars have not fully examined supplier development in the context of the adoption of environmentally sustainable practices. Our study aimed to investigate the relationship between green supplier development strategies and supplier adoption of natural resource‐based view (NRBV) strategies, as well as their impact on green supply chain management (GSCM) practices. We make a significant contribution in this field by integrating a natural‐resource‐based view and a dynamic capabilities perspective to investigate how firms in developing economies overcome the environmental sustainability capability deficiencies of small and medium‐sized enterprises and are able to develop and implement environmentally sustainable practices. Based on a survey of 167 manufacturing companies in Kenya, the findings reveal that focal firms' indirect environmental sustainability supplier development strategies significantly impact environmental sustainability practices among suppliers and that the focal firm‐supplier dyadic relational capabilities significantly affected suppliers' implementation of environmental sustainability practices. Furthermore, focal firms' resource investment (financial and capital) in environmentally sustainable supply chain management programs to develop suppliers has a significant impact on suppliers' implementation of environmental sustainability practices.
Structure–Based Site–Directed Mutagenesis of Hydroxynitrile Lyase from Cyanogenic Millipede, Oxidus gracilis for Hydrocyanation and Henry Reactions
Authors: Chaikaew Siriporn , Watanabe Yukio , Zheng Daijun , Motojima Fumihiro , Yamaguchi Takuya , Asano Yasuhisa 
Published: March 2024

AbstractHydroxynitrile lyase (HNL) from the cyanogenic millipede Oxidus gracillis (OgraHNL) is a crucial enzyme in the cyanogenesis pathway. Here, the crystal structures of OgraHNL complexed with sulfate, benzaldehyde (BA), (R)‐mandelonitrile ((R)‐Man), (R)‐2‐chloromandelonitrile ((R)‐2‐Cl−Man), and acetone cyanohydrin (ACN) were solved at 1.6, 1.7, 2.3, 2.1, and 2.0 Å resolutions, respectively. The structure of OgraHNL revealed that it belonged to the lipocalin superfamily. Based on this structure, positive variants were designed to further improve the catalytic activity and enantioselectivity of the enzyme for asymmetric hydrocyanation and Henry reactions.
Effect of alkali metal salt addition on disintegration of titania particles precipitated from tetraethyl orthotitanate in ethanol
Authors: Zimmermann Sebastian , Koenig Aaron Justin , Reich Oliver , Bressel Lena 
Published: March 2024

AbstractInline (or in situ) photon density wave spectroscopy was used to monitor the disintegration of secondary titania particles into their primary particles. Photon density wave spectroscopy can be applied to determine the reduced scattering coefficient of a dispersion without dilution or calibration, and thus enables process analysis in materials that are usually unsuitable for established particle characterization techniques. In this work, amorphous titania particles were precipitated from tetraethyl orthotitanate in ethanol by addition of water in presence of different alkali metal salts (NaCl, KCl, CsCl, K2SO4) with concentrations between 0 and 1.6 mM. The present results suggest that the synthesized titania secondary particles disintegrate into their primary particles if the electrostatic repulsion between the primary particles is promoted. This can be achieved by an increased alkali chloride concentration in the synthesis or by addition of larger alkali metal ions. In contrast, the particles are only weakly charged upon addition of sulfate ions, and the disintegration stops. The conclusions drawn from photon density wave spectroscopy results are supported by gravimetric determination of the particle yield, dynamic light scattering measurements, zeta‐potential measurements, and electron micrographs. Additionally, the disintegration was driven to completion by addition of hydrochloric acid to create a transparent suspension of titania primary particles as small as 4.7 nm.
Secondary Sites of the C‐type Lectin‐Like Fold
Authors: Lefèbre Jonathan , Falk Torben , Ning Yunzhan , Rademacher Christoph 
Published: March 2024

AbstractC‐type lectins are a large superfamily of proteins involved in a multitude of biological processes. In particular, their involvement in immunity and homeostasis has rendered them attractive targets for diverse therapeutic interventions. They share a characteristic C‐type lectin‐like domain whose adaptability enables them to bind a broad spectrum of ligands beyond the originally defined canonical Ca2+‐dependent carbohydrate binding. Together with variable domain architecture and high‐level conformational plasticity, this enables C‐type lectins to meet diverse functional demands. Secondary sites provide another layer of regulation and are often intricately linked to functional diversity. Located remote from the canonical primary binding site, secondary sites can accommodate ligands with other physicochemical properties and alter protein dynamics, thus enhancing selectivity and enabling fine‐tuning of the biological response. In this review, we outline the structural determinants allowing C‐type lectins to perform a large variety of tasks and to accommodate the ligands associated with it. Using the six well‐characterized Ca2+‐dependent and Ca2+‐independent C‐type lectin receptors DC‐SIGN, langerin, MGL, dectin‐1, CLEC‐2 and NKG2D as examples, we focus on the characteristics of non‐canonical interactions and secondary sites and their potential use in drug discovery endeavors.
Molecular Ferroelastic Induced by Mono‐/Double‐Protonation Strategy
Authors: Luo Jia‐Qi , Lun Meng‐Meng , Jia Qiang‐Qiang , Wang Zhi‐Jie , Lu Hai‐Feng , Zhang Yi , Fu Da‐Wei 
Published: March 2024

Comprehensive SummaryMolecular ferroelastics with the natural features of mechanical flexibility and switchable spontaneous strain have attracted widespread attention in the scientific community due to their potential applications in tunable gratings, flexible memorizers, strain sensors, and intelligent actuators. However, most designs of molecular ferroelastics remain in the stage of blind exploration, posing a challenge to achieve a functional ferroelastic more effectively. Herein, we have successfully obtained a molecular ferroelastic, [Me2NH(CH2)2NH3](ReO4)2 (Me2NH(CH2)2NH3 = N,N‐dimethylethylenediammonium), under the guidance of the mono‐/double‐protonation strategy. The double‐protonated [Me2NH(CH2)2NH3](ReO4)2 undergoes a paraelastic‐ferroelastic phase transition with the Aizu notation of 2/mF at 322 K. Meanwhile, the theoretical calculation and experimental measurement simultaneously show that [Me2NH(CH2)2NH3](ReO4)2 possesses good mechanical flexibility, because its elastic modulus (E) of 8.26 GPa and hardness (H) of 0.45 GPa are smaller than the average values of organic crystals (E of 12.05 GPa and H of 0.5 GPa), which makes it promising to apply in wearable pressure sensors, implantable medical sensors, high‐precision tuners, etc. This work further enriches the molecular ferroelastic family and demonstrates that mono‐/double‐protonation is one of the effective molecular modification strategies for designing ferroelastics.
Ethnic differences in depression and anxiety among adults with atopic eczema: Population‐based matched cohort studies within UK primary care
Authors: Adesanya Elizabeth I. , Henderson Alasdair , Hayes Joseph F. , Lewin Alexandra , Mathur Rohini , Mulick Amy , Morton Caroline , Smith Catherine , Langan Sinéad M. , Mansfield Kathryn E. 
Published: March 2024

AbstractBackgroundEvidence demonstrates that individuals with atopic eczema (eczema) have increased depression and anxiety; however, the role of ethnicity in these associations is poorly understood. We aimed to investigate whether associations between eczema and depression or anxiety differed between adults from white and minority ethnic groups in the UK.MethodsWe used UK Clinical Practice Research Datalink GOLD to conduct matched cohort studies of adults (≥18 years) with ethnicity recorded in primary care electronic health records (April 2006‐January 2020). We matched (age, sex, practice) adults with eczema to up to five adults without. We used stratified Cox regression with an interaction between eczema and ethnicity, to estimate hazard ratios (HRs) for associations between eczema and incident depression and anxiety in individuals from white ethnic groups and a pooled minority ethnic group (adults from Black, South Asian, Mixed and Other groups).ResultsWe identified separate cohorts for depression (215,073 with eczema matched to 646,539 without) and anxiety (242,598 with eczema matched to 774,113 without). After adjusting for matching variables and potential confounders (age, sex, practice, deprivation, calendar period), we found strong evidence (p < 0.01) of ethnic differences in associations between eczema and depression (minority ethnic groups: HR = 1.33, 95% CI = 1.22,1.45; white ethnic groups: HR = 1.15, 95% CI = 1.12,1.17) and anxiety (minority ethnic groups: HR = 1.41, 95% CI = 1.28,1.55; white ethnic groups: HR = 1.17, 95% CI = 1.14,1.19).ConclusionsAdults with eczema from minority ethnic groups appear to be at increased depression and anxiety risk compared with their white counterparts. Culturally adapted mental health promotion and prevention strategies should be considered in individuals with eczema from minority ethnic groups.
Developing Dynamic Structure‐Based Pharmacophore and ML‐Trained QSAR Models for the Discovery of Novel Resistance‐Free RET Tyrosine Kinase Inhibitors Through Extensive MD Trajectories and NRI Analysis
Authors: Sayyah Ehsan , Oktay Lalehan , Tunc Huseyin , Durdagi Serdar 
Published: March 2024

AbstractActivation of RET tyrosine kinase plays a critical role in the pathogenesis of various cancers, including non‐small cell lung cancer, papillary thyroid cancers, multiple endocrine neoplasia type 2A and 2B (MEN2A, MEN2B), and familial medullary thyroid cancer. Gene fusions and point mutations in the RET proto‐oncogene result in constitutive activation of RET signaling pathways. Consequently, developing effective inhibitors to target RET is of utmost importance. Small molecules have shown promise as inhibitors by binding to the kinase domain of RET and blocking its enzymatic activity. However, the emergence of resistance due to single amino acid changes poses a significant challenge. In this study, a structure‐based dynamic pharmacophore‐driven approach using E‐pharmacophore modeling from molecular dynamics trajectories is proposed to select low‐energy favorable hypotheses, and ML‐trained QSAR models to predict pIC50values of compounds. For this aim, extensive small molecule libraries were screened using developed ligand‐based models, and potent compounds that are capable of inhibiting RET activation were proposed.
Factors contributing to differences in cervical cancer screening in rural and urban community health centers
Authors: Lee Hyunjung , Baeker Bispo Jordan , Pal Choudhury Parichoy , Wiese Daniel , Jemal Ahmedin , Islami Farhad 
Published: March 2024

AbstractIntroductionCommunity health centers (CHCs) provide historically marginalized populations with primary care, including cancer screening. Previous studies have reported that women living in rural areas are less likely to be up to date with cervical cancer screening than women living in urban areas. However, little is known about rural–urban differences in cervical cancer screening in CHCs and the contributing factors, and whether such differences changed during the COVID‐19 pandemic.MethodsUsing 8‐year pooled Uniform Data System (2014‐2021) data and Oaxaca‐Blinder decomposition, the extent to which CHC‐ and catchment area–level characteristics explained rural‐urban differences in up‐to‐date cervical cancer screening was estimated.ResultsUp‐to‐date cervical cancer screening was lower in rural CHCs than urban CHCs (38.2% vs 43.0% during 2014–2019), and this difference increased during the pandemic (43.5% vs 49.0%). The rural–urban difference in cervical cancer screening in 2014–2019 was mostly explained by differences in CHC‐level proportions of patients with limited English proficiency (55.9%) or income below the poverty level (12.3%) and females aged 21 to 64 years (9.8%), and catchment area–level’s unemployment (3.4%) and primary care physician density (3.2%). However, Medicaid (–48.5%) or no insurance (–19.6%) counterbalanced the differences between rural–urban CHCs. The contribution of these factors to rural–urban differences in cervical cancer screening generally increased in 2020–2021.ConclusionsRural–urban differences in cervical cancer screening were mostly explained by multiple CHC‐level and catchment area–level characteristics. The findings call for tailored interventions, such as providing resources and language services, to improve cancer screening utilization among uninsured, Medicaid, and patients with limited English proficiency in rural CHCs.
Evaluation of Bioequivalence for Avapritinib Tablets in Chinese Participants Under Fasting Conditions Using a Reference‐Scaled Average Bioequivalence Method
Authors: Yue Zenglian , Wang Yin , Li Zeng , Jin Tao , Sheng Yucheng 
Published: March 2024

AbstractThis study aimed to assess the bioequivalence of 2 avapritinib tablets formulations. A randomized, open‐label, single‐center trial was conducted on fasting, healthy Chinese participants. The study utilized a partial replicated design with 3 sequences and 3 periods. Participants were assigned to 1 of 3 sequences, with each sequence receiving the reference formulation twice and the test formulation once. Plasma samples were collected and analyzed to determine pharmacokinetic parameters. The bioequivalence of the 2 avapritinib formulations was assessed using reference‐scaled average bioequivalence for the maximum plasma concentration (Cmax) and the average bioequivalence analysis for the area under the concentration‐time curve (AUC). Out of 39 participants, 38 completed the study. For Cmax, the 1‐sided 95% upper confidence interval (CI) bound from the scaled approach was −0.035 (<0) and the point estimate value was 0.958, falling inside the acceptance range of 0.8‐1.25. For both the AUC over all concentrations measured (AUC0‐t) and the AUC from time 0 to infinity (AUC0‐inf), the 90% CIs of geometric mean ratios (0.87‐1.01) also met the bioequivalence criteria of 0.8‐1.25. Consequently, the study demonstrated that the 2 avapritinib formulations were bioequivalent under fasting conditions.
MH‐ARO: Meta‐heuristic based adaptive routing for large scale opportunistic networks
Authors: Chaurasia Soni , Kumar Kamal 
Published: March 2024

SummaryIn wireless sensor networks, sensor nodes (SNs) are placed throughout a wide area and gather information from the surroundings. SN used to detect and send data consumes a lot of energy and dies instantly, which causes network overhead issues. Due to network overhead, network faults occur and do not cover a significant region for data transmission. A meta‐heuristic‐based adaptive routing for large‐scale opportunistic networks (MH‐ARO) is proposed in this work to overcome these problems. The network exploits the dragonfly approach (DA) with opportunistic routing in this protocol. The DA is based on local and global search (GS) optimization. In local search (LS), each node assigns/uses a rank for data transmission and selects the forwarder node after applying the decision level matrix in a single group. In GS, an opportunistic network has multiple groups. Each group sends optimal data to the next group. Each group assigns a relay ranking based on the forwarder node's highest rank. The BS receives critical data from the relay and increases the survival of the node. Based on LS and GS, MH‐ARO is categorized into two parts: (1) optimal forwarder opt (OFO) and (2) optimal route selection (ORS). In OFO, forwarder node selection is based on the following factors: relay ranking, node density, group ranking, residual energy, forwarder distance, and relay distance. ORS follows the adaptive routing and sends the data to BS using the best optimal route. The BS receives critical data without network failure and increases the survival of the node. The maximum active node participates in the network and consumes less energy so that a node covers a large region for communication. Comparing MH‐ARO's performance to competing routing protocols, key performance indicators such as PDR, MSR, alive node, survivability, AEC, AD, and throughput are examined. The results demonstrate that the MH‐ARO performs noticeably better than its rivals regarding energy efficiency.