bluuebunny/crossref_metadata_2025_split huggingface dataset:
Bi‐Functional On‐Surface Molecular Assemblies Predicted From a Multifaceted Computational Approach
Authors: Packwood Daniel M. 
Published: October 2022

AbstractMolecular self‐assembly will not become a routine method for building nanomaterials unless our ability to predict the outcome of this process is dramatically improved. Even then, reliable strategies for realizing molecular assemblies with novel functionality are required for building nanomaterials for specific device applications. On the basis of a multifaceted computational approach that integrates several state‐of‐the‐art methods, this paper predicts that bi‐functional on‐surface assemblies of metal phthalocyanine molecules can be realized through the simple strategy of introducing asymmetry into the phthalocyanine ligands. This bi‐functionality arises from a combination of antiferromagnetic ordering within the assembly and presence of locally fluctuating magnetic moments, and has potential applications as non‐Gaussian noise sources in nanodevices.
Resistance exercise and low‐level laser therapy improves grip strength and morphological aspects in the ankle joint of Wistar rats with experimental arthritis
Authors: Retameiro Ana Caroline Barbosa , Neves Morgana , Tavares Alana Ludemila de Freitas , Boaro Carolina De Toni , Rodriguez Diego Francis Saraiva , Leal Taciane Stein da Silva , Costa Rose Meire , Bertolini Gladson Ricardo Flor , Ribeiro Lucinéia de Fátima Chasko 
Published: October 2022

AbstractRheumatoid arthritis (RA) is an inflammatory disease mainly affecting synovial joints. Photobiomodulation through low‐level laser therapy (LLLT) and resistance exercise may improve the inflammatory process. Therefore, we analyzed the effects of resistance exercise, LLLT, and the combination of both treatments on hind paw grip strength and ankle joint histomorphometric aspects of Wistar rats subjected to experimental RA. A total of 64 male Wistar rats were divided into eight groups: control, control LLLT, control exercise, control LLLT and exercise, arthritis, arthritis LLLT, arthritis exercise, and arthritis LLLT and exercise groups. The experimental RA was induced by a complete Freund's adjuvant injection into the knee joint cavity. Climbing exercises and LLLT (660 nm; 5 J/cm2 per point) were performed as the treatment. In addition, muscle strength was evaluated using the grip strength test, and morphometric evaluations were performed on the ankle joint. Generalized mixed models and multivariate analysis of variance tests were used for statistical analysis. Statistical significance was set at a p‐value of .05. Arthritis LLLT, exercise, and LLLT and exercise had positive effects on grip strength between the groups (F[7.56] = 5.8, p < .004) and within the groups (F[4.3] = 9.9, p < .002) throughout the evaluations. Morphometry revealed degenerative lesions in the ankle joint as subintima with angiogenesis, inflammatory cells, flocculated articular cartilage, chondrocyte disorganization, and pannus in the arthritis group (p < .001). The treated groups exhibited morphological characteristics similar to those of the control group. LLLT and resistance exercise restored muscle strength and morphological aspects of the ankle joint in rats with experimentally induced RA.
SAR exploration of the non‐imidazole histamine H3 receptor ligand ZEL‐H16 reveals potent inverse agonism
Authors: Wágner Gábor , Mocking Tamara A. M. , Ma Xiaoyuan , Slynko Inna , Da Costa Pereira Daniel , Breeuwer Robin , Rood Niek J. N. , van der Horst Cas , Vischer Henry F. , de Graaf Chris , de Esch Iwan J. P. , Wijtmans Maikel , Leurs Rob 
Published: October 2022

AbstractHistamine H3 receptor (H3R) agonists without an imidazole moiety remain very scarce. Of these, ZEL‐H16 (1) has been reported previously as a high‐affinity non‐imidazole H3R (partial) agonist. Our structure‐activity relationship analysis using derivatives of 1 identified both basic moieties as key interaction motifs and the distance of these from the central core as a determinant for H3R affinity. However, in spite of the reported H3R (partial) agonism, in our hands, 1 acts as an inverse agonist for Gαi signaling in a CRE‐luciferase reporter gene assay and using an H3R conformational sensor. Inverse agonism was also observed for all of the synthesized derivatives of 1. Docking studies and molecular dynamics simulations suggest ionic interactions/hydrogen bonds to H3R residues D1143.32 and E2065.46 as essential interaction points.
miR‐222 exerts negative regulation on insulin signaling pathway in 3T3‐L1 adipocytes
Authors: Bibiloni Pere , Pomar Catalina A. , Palou Andreu , Sánchez Juana , Serra Francisca 
Published: October 2022

AbstractIncreased miR‐222 levels are associated with metabolic syndrome, insulin resistance, and diabetes. Moreover, rats fed an obesogenic diet during lactation have higher miR‐222 content in breast milk and the offspring display greater body fat mass and impaired insulin sensitivity in adulthood. In order to investigate the molecular mechanisms involved and to dissect the specific effects of miR‐222 on adipocytes, transfection with a mimic or an inhibitor of miR‐222 has been conducted on 3T3‐L1 preadipocytes. 3T3‐L1 cells were transfected with either a mimic or an inhibitor of miR‐222 and collected after 2 days (preadipocytes) or 8 days (mature adipocytes) for transcriptomic analysis. Results showed a relevant impact on pathways associated with insulin signaling, lipid metabolism and adipogenesis. Outcomes in key genes and proteins were further analyzed with quantitative reverse transcription polymerase chain reaction and Western Blotting, respectively, which displayed a general inhibition in important effectors of the identified routes under miR‐222 mimic treatment in preadipocytes. Although to a lesser extent, this overall signature was maintained in differentiated adipocytes. Altogether, miR‐222 exerts a direct effect in metabolic pathways of 3T3‐L1 adipocytes that are relevant to adipocyte function, limiting adipogenesis and insulin signaling pathways, offering a mechanistic explanation for its reported association with metabolic diseases.
Biotechnological production of polyphosphate from industrial wash water
Authors: Fees Jana , Christ Jonas J. , Willbold Sabine , Blank Lars M. 
Published: October 2022

AbstractPhosphate is mined from phosphate rock, which is a limited resource on a human time scale. For a sustainable phosphate supply, strategies for efficient use and recycling of phosphate must be developed. A German chemical company produces annually wash water containing phosphate and other inorganic substances (e.g., sodium, potassium, sulfate, and chloride) at a ton scale. Chemical precipitation is mostly used for phosphate removal. In this study, a biotechnological process utilizing Saccharomyces cerevisiae to upcycle phosphate‐containing wastewater into pure sodium polyphosphate in powder form was developed. The process comprises fermentation and downstream processing (polyphosphate yields: 25% and 36%, respectively). The polyphosphate quality was independent of the wash water composition. Polyphosphate with a purity of 23% molar ratio Na to Na, K, and Mg of > 90%, and with an average chain length of 12.5 phosphate subunits was produced. The upcycled polyphosphate can be reused compared to phosphate fertilizer in many different applications. Overall, the here developed process can contribute to truly slowing down phosphate mining and finally enable a sustainable utilization of phosphate. Thereby, the benefit of the process is the cascade use of phosphate, reducing the need for phosphate rock before the phosphate ends up in the soil and ultimately in the sea.
Insights into business strategies for reducing food waste in the Australian food industry
Authors: Somlai Roland 
Published: October 2022

AbstractA significant amount of food produced for human consumption is lost or wasted worldwide. To prevent and reduce food waste, the food industry needs a productive and profitable approach. Such approaches often entail businesses making decisions that utilise and integrate sustainability tools. Integrating tools into businesses can inform their sustainability strategies and activities. This sustainability‐driven opportunity indicates a need to gain insights into business strategies for reducing food waste and the tools used to do so. The current study reviews these strategies and tools by examining publicly available Australian food industry documents. Based on an analysis of secondary sources, this review identified 40 food businesses and revealed their various strategies for reducing food waste. The review found that several businesses use various strategies to reduce food waste, including sustainable farming, diverting waste from landfills and donating unsold food. However, preventative strategies for surplus food creation have received less attention in addressing the causes of food waste. Interestingly, little published information on the tools contributing to more sustainable food production. The review's findings can provide practical implications and guidelines through a more nuanced understanding of food waste strategies. The conclusion also explains the study's limitations and suggests further research areas.
Data science knowledge integration: Affordances of a computational cognitive apprenticeship on student conceptual understanding
Authors: Sánchez‐Peña Matilde , Vieira Camilo , Magana Alejandra J. 
Published: October 2022

AbstractThis study implements a computational cognitive apprenticeship framework for knowledge integration of Data Science (DS) concepts delivered via computational notebooks. This study also explores students' conceptual understanding of the unsupervised Machine Learning algorithm of K‐means after being exposed to this method. The learning of DS methods and techniques has become paramount for the new generations of undergraduate engineering students. However, little is known about effective strategies to support student learning of DS and machine learning (ML) algorithms. The research questions are: How do students conceptualize their understanding of an unsupervised ML method after engaging with interactive visualizations designed using the computational cognitive apprenticeship approach? How do the affordances of the interactive visualizations support or hinder student knowledge integration of an unsupervised machine learning method? Design‐based research allowed for the iterative design, implementation, and validation of the pedagogy in the context of a working classroom. For this, data collection methods often take the form of student artifacts. We performed a qualitative content analysis of students' written responses and reflections elicited during the learning process. Results suggest that the computational cognitive apprenticeship promoted knowledge integration. After interacting with the computational notebooks, most students had accurate conceptions of the goal and the nature of the method and identified factors affecting the output of the algorithm. Students found it useful to have a concrete representation of the method, which supported its conceptual understanding and showcased the acquisition of strategic knowledge for its appropriate execution. However, we also identified important misconceptions students held about the algorithm.
Mimicking Natural Metabolisms: Cell‐Free Flow Preparation of Dopamine
Authors: Donzella Silvia , Colacicco Agostina , Nespoli Luca , Contente Martina L. 
Published: October 2022

AbstractThe biosynthesis of dopamine (DA) from L‐tyrosine as starting material is an excellent yet challenging strategy. Here we developed a versatile, multi‐enzymatic platform for the biocatalytic preparation of DA in a continuous mode with excellent conversion (90 %) and reaction time (45 min). The system exploits the immobilization of a decarboxylase from Bacillus pumilis (Fdc) and a tyrosinase from Agaricus bisporus (Tyr), which were combined to mimic the in‐vivo synthesis of DA (both primary and secondary metabolisms) giving rise to an efficient strategy with a considerable reduction of process associated costs and environmental impact. To enhance the system automation, an in‐line purification via catch‐and‐release procedure was added.
Impact of Peptide Sequences on Their Structure and Function: Mimicking of Virus‐Like Nanoparticles for Nucleic Acid Delivery
Authors: Jana Poulami , Samanta Krishnananda , Ehlers Martin , Zellermann Elio , Bäcker Sandra , Stauber Roland H. , Schmuck Carsten , Knauer Shirley K. 
Published: October 2022

AbstractWe rationally designed a series of amphiphilic hepta‐peptides enriched with a chemically conjugated guanidiniocarbonylpyrrole (GCP) unit at the lysine side chain. All peptides are composed of polar (GCP) and non‐polar (cyclohexyl alanine) residues but differ in their sequence periodicity, resulting in different secondary as well as supramolecular structures. CD spectra revealed the assembly of β‐sheet‐, α‐helical and random structures for peptides 1, 2 and 3, respectively. Consequently, this enabled the formation of distinct supramolecular assemblies such as fibres, nanorod‐like or spherical aggregates. Notably, all three cationic peptides are equipped with the anion‐binding GCP unit and thus possess a nucleic acid‐binding centre. However, only the helical (2) and the unstructured (3) peptide were able to assemble into small virus‐like DNA‐polyplexes and effectively deliver DNA into cells. Notably, as both peptides (2 and 3) were also capable of siRNA‐delivery, they could be utilized to downregulate expression of the caner‐relevant protein Survivin.
Renewable Power for Electrocatalytic Generation of Syngas: Tuning the Syngas Ratio by Manipulating the Active Sites and System Design
Authors: Leverett Josh , Khan Muhammad Haider Ali , Tran‐Phu Thanh , Tricoli Antonio , Hocking Rosalie K. , Yun Sung Lai Jimmy , Dai Liming , Daiyan Rahman , Amal Rose 
Published: October 2022

AbstractAchieving decarbonization through zero net CO2emissions requires commercially viable application of waste CO2, throughout the transition to renewable and low‐carbon energy sources. A promising approach is the electrochemical carbon dioxide reduction reaction (CO2RR), which when powered with renewable electricity sources, provides a pathway for the conversion of intermittent renewable energy and waste CO2into value‐added chemicals and fuels. However, as CO2RR is accompanied by the competing hydrogen evolution reaction (HER) due to the presence of water, an opportunity is presented to generate a mixture of CO and H2, also known as synthesis gas or syngas – the building block of various oxy‐hydrocarbon products. The aim of this review is to analyze both Power‐to‐CO and Power‐to‐Syngas studies, in order to classify and discuss the active sites for both CO and H2generation through a new lens, providing insights into the structure‐activity correlations and facilitating the design of more active syngas electrocatalysts in the future. Through an evaluation of the economic viability of syngas generation, we determine that the carbon capture cost is a key parameter, with improvements in catalyst activity, catalyst impurity tolerance, and electrolyzer technology necessary for significant improvement in the economics of electrocatalytic syngas generation.
The Role of Buffer, Pyridoxal 5’‐Phosphate and Light on the Stability of the Silicibacter Pomeroyi Transaminase
Authors: Merz Luisa M. , van Langen Luuk M. , Berglund Per 
Published: October 2022

AbstractTransaminases are pyridoxal 5’‐phosphate (PLP)‐dependent enzymes that transfer amino‐functions. The transaminase from Silicibacter pomeroyi (SpATA) exhibits a broad substrate spectrum. In this work we examined the effect of different conditions (light, buffer and PLP‐concentration) on the stability of SpATA, as well as the causes for these effects. The enzyme was stored either in TRIS or CHES with 0–10 mM added PLP at 22 °C. The samples were either kept dark or they were exposed to light. The results show that invariably, all samples kept in darkness exhibited longer half‐life times than the ones exposed to light. An increase in the half‐life from 8 h to 720 h could be achieved solely by keeping the sample dark. Especially samples in CHES buffer inactivated faster in light the more PLP was present, due to the degradation of PLP. In TRIS however, an imine‐bond between TRIS and PLP protects PLP from degradation.
Rapid Screening of Mechanistic Pathways for Oxygen‐Reduction Catalysts
Authors: Exner Kai S. 
Published: October 2022

AbstractOxygen reduction reaction (ORR) corresponds to the limiting process in fuel cells to convert gaseous hydrogen and oxygen from the air into electricity. Most commonly, electronic structure calculations in the density functional theory (DFT) approximation are applied to comprehend the elementary reaction steps on the atomic scale, including the identification of limiting reaction steps and approximation of electrocatalytic activity. A major challenge in the modeling of the ORR refers to the complexity of the mechanistic pathways given that a plethora of different descriptions, ranging from the mononuclear to OOH dissociation mechanisms, dissociative and oxide pathways, have been reported in the literature. In the present work, the adsorption free energy of the *OH intermediate, ΔG1, is introduced as an effective descriptor for rapid screening of ORR mechanisms. By applying a rigorous thermodynamic analysis in conjunction with a descriptor‐based approach, it is demonstrated how the calculation of a single binding energy in terms of ΔG1 can be used to identify the energetically favored mechanistic description for any ORR catalyst by analyzing the location of the material in the volcano plot. The introduced procedure may support future DFT‐based studies in that the preferred pathway is not missed when modeling the four‐electron ORR by a binding‐energy approach.
Proactive personality and entrepreneurial intention: Social class’ moderating effect among college students
Authors: Zhang Lulu , Fan Weiqiao , Li Mengting 
Published: October 2022

AbstractThe association between a proactive personality and entrepreneurial career intention with the moderating effect of social class (socioeconomic status and subjective social class) was examined in Chinese college students in the current study. After controlling for gender and university grade, a proactive personality was discovered to positively predict entrepreneurial intention (both goal intention and implementation intention) among a sample of 367 college students (228 females and 139 males; 119 freshmen, 166 sophomores, and 82 juniors). Subjective social class strengthened the relationship between a proactive personality and entrepreneurial intention, whereas socioeconomic status did not significantly moderate this relationship. Finally, the implications of the results and suggestions for future research were discussed.
Tuning the Mechanism of H/D Exchange for Isobutane on H‐BEA by Loading Zn Species in Zeolite
Authors: Arzumanov Sergei S. , Gabrienko Anton A. , Freude Dieter , Haase Jürgen , Stepanov Alexander G. 
Published: October 2022

AbstractKinetics of H/D hydrogen exchange between deuterated isobutane‐d10 and Brønsted acid sites (BAS) of three zeolite samples (H‐BEA, ZnO/H‐BEA, Zn2+/H‐BEA) were monitored with 1H MAS NMR in situ at 343–468 K. The regioselective H/D exchange in the methyl groups detected on H‐BEA can be rationalized in terms of the mechanism of indirect exchange, which involves protonation of the intermediate olefin and further hydride abstraction from the other alkane molecule by the formed carbenium ion. Loading of Zn species in the zeolite results in a decrease of the rate and an increase of the activation energy of the exchange. The loaded Zn species provide the tuning effect on the reaction occurrence, changing the mechanism from the indirect one to the mechanism of the direct exchange.
Effective Formation of New C(sp2)−S Bonds via Photoactivation of Alkylamine‐based Electron Donor‐Acceptor Complexes
Authors: Herrera‐Luna Jorge C. , Pérez‐Aguilar María Carmen , Gerken Leon , García Mancheño Olga , Consuelo Jiménez M. , Pérez‐Ruiz Raúl 
Published: October 2022

AbstractA novel visible light promoted formation of CAryl‐S bonds through electron donor‐acceptor (EDA) complexes of alkylamines with 5‐ and 6‐membered (hetero)arene halides is presented. This represents the first EDA‐based thiolation method not relying on π‐π or a thiolate‐anion‐π interactions and provides a facile access to heteroarene radicals, which can be suitably trapped by disulfide derivatives to form the corresponding versatile arylsulfides. Mechanistic investigations on the aspects of the whole process were conducted by spectroscopic measurements, demonstrating the hypothesized EDA complex formation. Moreover, the strength of this method has been proven by a gram‐scale synthesis of thiolated products and the late‐stage derivatization of an anticoagulant drug.
Lockdown as an Empirical Strategy to Curb Air Pollution: Evidence from a Quasi‐Natural Experiment
Authors: Yadav Manish , Singh Nitin Kumar , Soni Bhupendra Kumar , Soni Kusum , Singh Pawan Kumar 
Published: October 2022

AbstractIn this study, three approaches namely parallel, sequential, and multiple linear regression are applied to analyze the local air quality improvements during the COVID‐19 lockdowns. In the present work, the authors have analyzed the monitoring data of the following primary air pollutants: particulate matter (PM10 and PM2.5), nitrogen dioxide (NO2), sulfur dioxide (SO2), and carbon monoxide (CO). During the lockdown period, the first phase has most noticeable impact on airquality evidenced by the parallel approach, and it has reflected a significant reduction in concentration levels of PM10 (27%), PM2.5 (19%), NO2 (74%), SO2 (36%), and CO (47%), respectively. In the sequential approach, a reduction in pollution levels is also observed for different pollutants, however, these results are biased due to rainfall in that period. In the multiple linear regression approach, the concentrations of primary air pollutants are selected, and set as target variables to predict their expected values during the city's lockdown period.The obtained results suggest that if a 21‐days lockdown is implemented, then a reduction of 42 µg m−3 in PM10, 23 µg m−3 in PM2.5, 14 µg m−3 in NO2, 2 µg m−3 in SO2, and 0.7 mg m−3 in CO can be achieved.