bluuebunny/crossref_metadata_2025_split huggingface dataset:
Comparative metabolic modeling of multiple sulfate‐reducing prokaryotes reveals versatile energy conservation mechanisms
Authors: Tang Wen‐Tao , Hao Tian‐Wei , Chen Guang‐Hao 
Published: April 2021

AbstractSulfate‐reducing prokaryotes (SRPs) are crucial participants in the cycling of sulfur, carbon, and various metals in the natural environment and in engineered systems. Despite recent advances in genetics and molecular biology bringing a huge amount of information about the energy metabolism of SRPs, little effort has been made to link this important information with their biotechnological studies. This study aims to construct multiple metabolic models of SRPs that systematically compile genomic, genetic, biochemical, and molecular information about SRPs to study their energy metabolism. Pan‐genome analysis was conducted to compare the genomes of SRPs, from which a list of orthologous genes related to central and energy metabolism was obtained. Twenty‐four SRP metabolic models via the inference of pan‐genome analysis were efficiently constructed. The metabolic model of the well‐studied model SRP Desulfovibrio vulgaris Hildenborough (DvH) was validated via flux balance analysis (FBA). The DvH model predictions matched reported experimental growth and energy yields, which demonstrated that the core metabolic model worked successfully. Further, steady‐state simulation of SRP metabolic models under different growth conditions showed how the use of different electron transfer pathways leads to energy generation. Three energy conservation mechanisms were identified, including menaquinone‐based redox loop, hydrogen cycling, and proton pumping. Flavin‐based electron bifurcation (FBEB) was also demonstrated to be an essential mechanism for supporting energy conservation. The developed models can be easily extended to other species of SRPs not examined in this study. More importantly, the present work develops an accurate and efficient approach for constructing metabolic models of multiple organisms, which can be applied to other critical microbes in environmental and industrial systems, thereby enabling the quantitative prediction of their metabolic behaviors to benefit relevant applications.
Characterization of different biocatalyst formats for BVMO‐catalyzed cyclohexanone oxidation
Authors: Bretschneider Lisa , Heuschkel Ingeborg , Ahmed Afaq , Bühler Katja , Karande Rohan , Bühler Bruno 
Published: April 2021

AbstractCyclohexanone monooxygenase (CHMO), a member of the Baeyer–Villiger monooxygenase family, is a versatile biocatalyst that efficiently catalyzes the conversion of cyclic ketones to lactones. In this study, an Acidovorax‐derived CHMO gene was expressed in Pseudomonas taiwanensis VLB120. Upon purification, the enzyme was characterized in vitro and shown to feature a broad substrate spectrum and up to 100% conversion in 6 h. Furthermore, we determined and compared the cyclohexanone conversion kinetics for different CHMO‐biocatalyst formats, that is, isolated enzyme, suspended whole cells, and biofilms, the latter two based on recombinant CHMO‐containing P. taiwanensis VLB120. Biofilms showed less favorable values for KS (9.3‐fold higher) and kcat (4.8‐fold lower) compared with corresponding KM and kcat values of isolated CHMO, but a favorable KI for cyclohexanone (5.3‐fold higher). The unfavorable KS and kcat values are related to mass transfer‐ and possibly heterogeneity issues and deserve further investigation and engineering, to exploit the high potential of biofilms regarding process stability. Suspended cells showed only 1.8‐fold higher KS, but 1.3‐ and 4.2‐fold higher kcat and KI values than isolated CHMO. This together with the efficient NADPH regeneration via glucose metabolism makes this format highly promising from a kinetics perspective.
Integrative metabolic profile of myelodysplastic syndrome based on UHPLC–MS
Authors: Yuan Yunxia , Zhao Jing , Li Taifeng , Ji Zhengchao , Xin Ying , Zhang Siyao , Qin Feng , Zhao Longshan 
Published: April 2021

AbstractMyelodysplastic syndrome (MDS) is a neoplastic disease originating from hematopoietic stem cells. Currently, hematopoietic stem cell transplantation (HSCT) is the most effective cure, although lenalidomide, azacytidine, and decitabine have been applied to relieve symptoms of MDS. The purpose of this study was to evaluate the changes in endogenous metabolites by applying a UHPLC–MS (ultra–high‐performance liquid chromatography–MS) metabolomics approach and to investigate metabolic pathways related to MDS. An untargeted metabolomics approach based on UHPLC–MS in combination with multivariate data analysis, including partial least squares discrimination analysis and orthogonal partial least squares discriminant analysis, was established to investigate potential biomarkers in the plasma of MDS patients. As a result, 29 biomarkers were identified to distinguish between MDS patients, HSCT patients, and healthy controls, which were mainly related to inflammation regulation, amino acid metabolism, fatty acid metabolism, and energy metabolism. To our knowledge, this is the first time where plasma metabolomics was combined with HSCT to study the pathogenesis and therapeutic target of MDS. The identification of biomarkers and analysis of metabolic pathways could offer the possibility of discovering new therapeutic targets for MDS in the future.
Thermodynamic Stability of G‐Quadruplexes: Impact of Sequence and Environment
Authors: Jana Jagannath , Weisz Klaus 
Published: April 2021

AbstractG‐quadruplexes have attracted growing interest in recent years due to their occurrence in vivo and their possible biological functions. In addition to being promising targets for drug design, these four‐stranded nucleic acid structures have also been recognized as versatile tools for various technological applications. Whereas a large number of studies have yielded insight into their remarkable structural diversity, our current knowledge on G‐quadruplex stabilities as a function of sequence and environmental factors only gradually emerges with an expanding collection of thermodynamic data. This minireview provides an overview of general rules that may be used to better evaluate quadruplex thermodynamic stabilities but also discusses present challenges in predicting most stable folds for a given sequence and environment.
Transradial approach for carotid artery stenting: A position paper from the Italian Society of Interventional Cardiology (SICI‐GISE)
Authors: Montorsi Piero , Cortese Bernardo , Cernetti Carlo , Lanzellotti Davide , Di Palma Gaetano , Marchese Alfredo , Cremonesi Alberto 
Published: April 2021

AbstractCarotid artery stenting (CAS) is a valid and effective alternative to endoatherectomy when performed by experienced operators. The conventional approach used is the transfemoral one, but in the last 10 years a transradial (TR) approach, the standard access for cardiac catheterization, became widely adopted for peripheral vascular interventions, included the extracranial carotids. Preliminary experiences suggest this approach as safe and effective, especially in specific anatomical and clinical settings that have been shown to be associated with high risk of complications from the femoral route. Lacking international guidelines, this document, promoted by the Italian Society of Interventional Cardiology ‐ Gruppo Italiano Studi Emodinamici (SICI‐GISE), was drawn‐up by a panel of interventional cardiologists with a documented experience on the subject, focusing on the indications, techniques and materials that should be used for this type of intervention and the most recent literature on the subject.
Experimental and Numerical Study of the Impact of Initial Turbulence on the Explosion Behavior of Methane‐Air Mixtures
Authors: Wang Hua , Chen Tao 
Published: April 2021

AbstractThe experimental parameters that significantly affect the gas explosion process were determined, investigating the pressure, temperature, and velocity in the methane‐air explosion process under quiescent and turbulent conditions. Experiments and computational fluid dynamics simulations were integrated to optimize the experimental parameters and elucidate the impact of the initial turbulence on the explosion behavior of methane‐air mixtures. Good agreement was achieved between the computed results and experimental data. For a certain CH4 concentration within the explosive limit range, an initial turbulence can increase the maximum explosion pressure and the maximum rate of the pressure rise, shorten the time to reach the maximum explosion pressure and enhance the explosion strength and destructive power of CH4‐air mixtures. Turbulent flow can significantly broaden the explosive limits of CH4‐air mixtures. The ignition delay time affects the distribution of the initial turbulence and thus the extent and severity of the explosions.
Hydrophobic POM Electrocatalyst Achieves Low Voltage “Charge” in Zn‐Air Battery Coupled with Bisphenol A Degradation
Authors: Yin Xunkai , Zhang Zichun , Yao Kequan , Xu Xinxin , Wang Yun 
Published: April 2021

AbstractZn‐air batteriesare a perspective power source for grid‐storage. But, after they are discharged at1.1 to 1.2 V, large overpotential is required for their charging (usually 2.5 V). This is due to a sluggish oxygen evolution reaction (OER). Incorporating organic pollutants into the cathode electrolyte is a feasible strategy for lowering the required charging potential. In the discharge process, the related oxygen reduction reaction, hydrophobic electrocatalysts are more popular than hydrophilic ones. Here, a hydrophobic bifunctional polyoxometalate electrocatalyst is synthesized by precise structural design. It shows excellent activities in both bisphenol A degradation and oxygen reduction reactions. In bisphenol A containing electrolyte, to achieve 100 mA ⋅ cm−2, its potential is only 1.32 V, which is 0.34 V lower than oxygen evolution reaction. In the oxygen reduction reaction, this electrocatalyst follows the four‐electron mechanism. In both bisphenol A degradation and oxygen reduction reactions, it shows excellent stability. With this electrocatalyst as cathode material and bisphenol A containing KOH as electrolyte, a Zn‐air battery was assembled. When “charged” at 85 mA ⋅ cm−2, it only requires 1.98 V. Peak power density of this Zn‐air battery reaches 120.5 mW ⋅ cm−2. More importantly, in the “charge” process, bisphenol A is degraded, which achieves energy saving and pollutant removal simultaneously in one Zn‐air battery.
Synthesis of Highly Functionalizable Symmetrically and Unsymmetrically Substituted Triarylboranes from Bench‐Stable Boron Precursors
Authors: Ferger Matthias , Berger Sarina M. , Rauch Florian , Schönitz Markus , Rühe Jessica , Krebs Johannes , Friedrich Alexandra , Marder Todd B. 
Published: April 2021

AbstractA novel and convenient methodology for the one‐pot synthesis of sterically congested triarylboranes by using bench‐stable aryltrifluoroborates as the boron source is reported. This procedure gives systematic access to symmetrically and unsymmetrically substituted triarylboranes of the types BAr2Ar’ and BArAr'Ar’’, respectively. Three unsymmetrically substituted triarylboranes as well as their iridium‐catalyzed C−H borylation products are reported. These borylated triarylboranes contain one to three positions that can subsequently be orthogonally functionalized in follow‐up reactions, such as Suzuki‐Miyaura cross‐couplings or Sonogashira couplings.
Synthesis of Tetrahedranes Containing the Unique Bridging Hetero‐Dipnictogen Ligand EE′ (E ≠ E′=P, As, Sb, Bi)
Authors: Dütsch Luis , Riesinger Christoph , Balázs Gábor , Scheer Manfred 
Published: April 2021

AbstractIn order to improve and extend the rare class of tetrahedral mixed main group transition metal compounds, a new synthetic route for the complexes [{CpMo(CO)2}2(μ,η2:η2‐PE)] (E=As (1), Sb (2)) is described leading to higher yields and a decrease in reaction steps. Via this route, also the so far unknown heavier analogues containing AsSb (3 a), AsBi (4) and SbBi (5) ligands, respectively, are accessible. Single crystal X‐ray diffraction experiments and DFT calculations reveal that they represent very rare examples of compounds comprising covalent bonds between two different heavy pnictogen atoms, which show multiple bond character and are stabilised without any organic substituents. A simple one‐pot reaction of [CpMo(CO)2]2 with ME(SiMe3)2 (M=Li, K; E=P, As, Sb, Bi) and the subsequent addition of PCl3, AsCl3, SbCl3 or BiCl3, respectively, give the complexes 1–5. This synthesis is also transferable to the already known homo‐dipnictogen complexes [{CpMo(CO)2}2(μ,η2:η2‐E2)] (E=P, As, Sb, Bi) resulting in higher yields comparable to those in the literature reported procedures and allows the introduction of the bulkier and better soluble Cp′ (Cp′=tert butylcyclopentadienyl) ligand.
Hypervalent‐Iodine(III)‐Mediated Tandem Oxidative Dearomatization/Aziridination of Phenolic Amines: Synthesis of Functionalized Unactivated Aziridines
Authors: Cao Ye‐Xing , Silalai Patamawadee , Liu Chun‐Fang , Yu Ke‐Yin , Bao Xu , Zhao Xian‐He , Saeeng Rungnapha , Fan Chun‐An 
Published: April 2021

AbstractA new hypervalent‐iodine(III)‐mediated tandem reaction involving oxidative dearomatization and in situ aziridination of phenolic amines is described, providing a mild and effective method for the assembly of structurally interesting and synthetically useful aziridines. Importantly, the densely functionalized aziridines resulting from this unprecedented tandem reaction offer a platform for expeditious access to architecturally diverse aza‐heterocycles through transformations initiated by selective ring‐opening of aziridines.
Shape‐Adaptability and Redox‐Switching Properties of a Di‐Gold Metallotweezer
Authors: Ibáñez Susana , Peris Eduardo 
Published: April 2021

AbstractThe use of a carbazolyl‐connected di‐gold(I) metallotweezer for the encapsulation of several electron‐poor organic substrates, and a planar Au(III) complex containing a CNC pincer ligand, is described. The binding affinity of the receptor depends on the electron‐deficient character of the planar guest, with larger association constants found for the more electron‐poor guests. The X‐ray diffraction molecular structures of two host:guest adducts show that the host approaches its arms in order to facilitate the optimum interaction with the surface of the planar guests, in a clear example of an guest‐induced fit conformational arrangement. The electrochemical studies of the encapsulation of N,N’‐dimethyl‐naphthalenetetracarboxy diimide (NTCDI) show that the redox active guest is released from the receptor upon one electron reduction, thus constituting an example of redox‐switchable binding.
Is there a universal mechanism of cell alignment in response to substrate topography?
Authors: Leclech Claire , Barakat Abdul I. 
Published: April 2021

AbstractCell alignment and elongation in the direction of anisotropic and aligned topographies are key manifestations of cellular contact guidance and are observed in many cell types. Whether this observation occurs through a universal mechanism remains to be established. In this Views article, we begin by presenting the most widely accepted model of topography‐driven cell alignment which posits that anisotropic topographies impose lateral constraints on the growth of focal adhesions and actin stress fibers, thereby driving anisotropic force generation and cellular elongation and alignment. We then discuss particular scenarios where alternative or complementary mechanisms of cell alignment appear to be at play. These include the cases of specific cell types such as amoeboid‐like cells and neurons as well as certain topography sizes. Finally, we review the role of the actin cytoskeleton in modulating topography‐driven cell alignment and underscore the need for elucidating the role that other cytoskeletal elements play. We close by identifying key open questions the responses to which will significantly enhance our understanding of the role of cellular contact guidance in health and disease.
To ban or not to ban tanning bed use for minors: A cost‐effectiveness analysis from multiple US perspectives for invasive melanoma
Authors: Eskander Antoine , Marqueen Kathryn E. , Edwards Heather A. , Joshua Anthony M. , Petrella Teresa M. , de Almeida John R. , Goldstein David P. , Ferket Bart S. 
Published: April 2021

BackgroundTanning bed use is common among US adolescents, but is associated with increased melanoma risk. The decision to ban tanning bed use by adolescents should be made in consideration of the potential health benefits and costs.MethodsThe US population aged 14 to 17 years was modeled by microsimulation, which compared ban versus no ban strategies. Lifetime quality‐adjusted life years (QALYs) and costs were estimated from a health care sector perspective and two societal perspectives: with and without the costs of policy enforcement and the economic losses of the indoor‐tanning bed industry.ResultsFull adherence to the ban prevented 15,102 melanoma cases and 3299 recurrences among 17.1 million minors, saving $61in formal and informal health care costs per minor and providing an increase of 0.0002 QALYs. Despite the intervention costs of the ban and the economic losses to the indoor‐tanning industry, banning was still the dominant strategy, with a savings of $12 per minor and $205.4 million among 17.1 million minors. Findings were robust against varying inspection costs and ban compliance, but were sensitive to lower excess risk of melanoma with early exposure to tanning beds.ConclusionsA ban on tanning beds for minors potentially lowers costs and increases cost effectiveness. Even after accounting for the costs of implementing a ban, it may be considered cost effective.Even after accounting for the costs of implementing a ban and economic losses in the indoor‐tanning industry, a tanning bed ban for US minors may be considered cost effective. A ban has the potential to reduce the number of melanoma cases while decreasing health care costs.Lay Summary

Previous meta‐analyses have linked tanning bed use with an increased risk of melanoma, particularly with initial use at a young age. Yet, it remains unclear whether a ban of adolescents would be cost effective.

Overall, a ban has the potential to reduce the number of melanoma cases while promoting a decrease in health care costs.

Even after accounting for the costs of implementing a ban and the economic losses incurred by the indoor‐tanning industry, a ban would be cost effective.
Changes in concentrations of NMDA receptor subunit GluN2B, Arc and syntaxin‐1 in dorsal hippocampus Schaffer collateral synapses in a rat learned helplessness model of depression
Authors: Bieler Malte , Hussain Suleman , Daaland Elise S. B. , Mirrione Martine M. , Henn Fritz A. , Davanger Svend 
Published: April 2021

AbstractMajor depressive disorder involves changes in synaptic structure and function, but the molecular underpinnings of these changes are still not established. In an initial pilot experiment, whole‐brain synaptosome screening with quantitative western blotting was performed to identify synaptic proteins that may show concentration changes in a congenital rat learned helplessness model of depression. We found that the N‐methyl‐d‐aspartate receptor (NMDAR) subunits GluN2A/GluN2B, activity‐regulated cytoskeleton‐associated protein (Arc) and syntaxin‐1 showed significant concentration differences between congenitally learned helpless (LH) and nonlearned helpless (NLH) rats. Having identified these three proteins, we then performed more elaborate quantitative immunogold electron microscopic analyses of the proteins in a specific synapse type in the dorsal hippocampus: the Schaffer collateral synapse in the CA1 region. We expanded the setup to include also unstressed wild‐type (WT) rats. The concentrations of the proteins in the LH and NLH groups were compared to WT animals. In this specific synapse, we found that the concentration of NMDARs was increased in postsynaptic spines in both LH and NLH rats. The concentration of Arc was significantly increased in postsynaptic densities in LH animals as well as in presynaptic cytoplasm of NLH rats. The concentration of syntaxin‐1 was significantly increased in both presynaptic terminals and postsynaptic spines in LH animals, while pre‐ and postsynaptic syntaxin‐1 concentrations were significantly decreased in NLH animals. These protein changes suggest pathways by which synaptic plasticity may be increased in dorsal hippocampal Schaffer collateral synapses during depression, corresponding to decreased synaptic stability.
Atomic‐Scale Designing of Zeolite Based Catalysts by Atomic Layer Deposition
Authors: Xu Dan , Yin Junqing , Gao Ya , Zhu Di , Wang Shuyuan 
Published: April 2021

AbstractZeolite‐supported catalysts have been widely used in the field of heterogeneous catalysis. Atomic‐scale governing the metal or acid sites on zeolites still encounters great challenge in controllable synthesis and developing of novel catalysts. Atomic layer deposition (ALD), owing to its unique character of self‐limiting surface reactions, becomes one of the most promising and controllable strategies to tailor the metallic deposition sites in atomic scale precisely. In this review, we present a comprehensive summary and viewpoint of recent research in designing and engineering the structural of zeolite‐based catalysts via ALD method. A prior focus is laid on the deposition of metals on the zeolites with emphasis on the isolated states of metals, followed by introducing the selected metals into channels of zeolites associates with identifying the location of metals in and/or out of the channels. Subsequently, detailed analysis of tailoring the acid sites of different zeolites is provided. Assisted synthesis of zeolite and the regioselective deposition of metal on special sites to modify the structures of zeolites are also critically discussed. We further summarize the challenges of ALD with respect to engineering the active sites in heterogeneous zeolite‐based catalysts and provide the perspectives on the development in this field.
A study on the feasibility of delivering a psychologically informed ward‐based intervention on an acute mental health ward
Authors: Raphael Jessica , Hutchinson Taryn , Haddock Gillian , Emsley Richard , Bucci Sandra , Lovell Karina , Edge Dawn , Price Owen , Udachina Alisa , Day Christine , Cross Catherine , Peak Craig , Drake Richard , Berry Katherine 
Published: April 2021

AbstractAcute mental health inpatient wards have been criticized for being nontherapeutic. The study aimed to test the feasibility of delivering a psychologically informed intervention in these settings. This single‐arm study evaluated the feasibility of clinical psychologists delivering a ward‐based psychological service model over a 6‐month period on two acute mental health wards. Data were gathered to assess trial design parameters and the feasibility of gathering patient/staff outcome data. Psychologists were able to deliver key elements of the intervention. Baseline staff and patient participant recruitment targets were met. However, there was significant patient attrition at follow‐up, with incorrect contact details on discharge being the primary reason. Implementation of a ward‐based psychological intervention appears feasible when implemented flexibly. It is feasible to recruit staff and patient participants and to collect staff outcome measures over a 6‐month period. However, greater efforts need to be taken to trace patient movement following discharge.