bluuebunny/crossref_metadata_2025 huggingface dataset:
Light‐Emitting Conjugated Organic Polymer as an Efficient Fluorescent Probe for Cu2+ Ions Detection and Cell Imaging
Authors: Zhang Yuwei , Li Ziping , Sun Qikun , Li Zhongping , Zhi Yongfeng , Nie Riming , Xia Hong , Yu Yue , Liu Xiaoming
Published: August 2021

Conjugated organic polymers (COPs) have been excellent candidates because the conjugated structure occupied π structure that is useful to develop light‐emitting materials. However, most COPs emitt weak luminescence owing to the H‐aggregation effect. Light‐emitting conjugated organic polymers (LCOP‐1) possess rich butyl groups anchored in the skeleton to enhance light‐emitting activity via reducing the H‐aggregation effect. Owing to abundant hydroxyl and nitrogen atoms, LCOP‐1 exhibits high sensitivity, selectivity, and fast response to Cu2+ ions within 1 min in comparison with the cations of Na+, Mg2+, Al3+, Zn2+, Cd2+, Ni2+, Cr3+, Hg2+, Fe3+, Fe2+, Pb2+, Co2+, etc. The detection limit can be down to nanomolar. Moreover, the sensor exhibits detection toward Cu2+ ions via a naked eye colorful change from pale‐yellow to yellowish‐brown. Furthermore, the light‐emitting probe also successfully achieves the detection of Cu2+ ions in cells without cytotoxicity, indicating its great potentials in biological function.
ACE2‐Variants Indicate Potential SARS‐CoV‐2‐Susceptibility in Animals: A Molecular Dynamics Study
Authors: Pach Szymon , Nguyen Trung Ngoc , Trimpert Jakob , Kunec Dusan , Osterrieder Nikolaus , Wolber Gerhard
Published: August 2021

Severe Acute Respiratory Syndrome Coronavirus 2 (SARS‐CoV‐2) continues to be a global threat, causing millions of deaths worldwide. SARS‐CoV‐2 is an enveloped virus with spike (S) glycoproteins conferring binding to the host cell‘s angiotensin‐converting enzyme 2 (ACE2), which is critical for cellular entry. The host range of the virus extends well beyond humans and non‐human primates. Natural and experimental infections have confirmed the high susceptibility of cats, ferrets, and Syrian hamsters, whereas dogs, mice, rats, pigs, and chickens are refractory to SARS‐CoV‐2 infection. To investigate the underlying reason for the variable susceptibility observed in different species, we have developed molecular descriptors to efficiently analyse dynamic simulation models of complexes between SARS‐CoV‐2 S and ACE2. Our extensive analyses represent the first systematic structure‐based approach that allows predictions of species susceptibility to SARS‐CoV‐2 infection.
N‐3 PUFA‐Deficiency in Early Life Exhibits Aggravated MPTP‐Induced Neurotoxicity in Old Age while Supplementation with DHA/EPA‐Enriched Phospholipids Exerts a Neuroprotective Effect
Authors: Wu Fang , Wang Dan‐Dan , Shi Hao‐Hao , Wang Cheng‐Cheng , Xue Chang‐Hu , Wang Yu‐Ming , Zhang Tian‐Tian
Published: August 2021

Introduction

Malnutrition in early life affects the growth and development of fetus and children, which has a long‐term impact on adult health. Previous studies reveal a relationship between dietary omega‐3 polyunsaturated fatty acid (n‐3 PUFA) content, brain development, and the prevalence of neurodevelopmental disorders and inflammation. However, it is unclear about the effect of n‐3 PUFA‐deficiency in early life on the development of Parkinson's disease (PD) in old age, as well as the neuroprotective effect of DHA‐ and EPA‐enriched phospholipids (DHA/EPA‐PLs) supplemented in old age in long‐term n‐3 PUFA‐deficient mice.

Methods and Results

The PD mice induced by 1‐methyl‐4‐phenyl‐1,2,3,6‐ tetrahydropyridine (MPTP) in n‐3 PUFA‐adequate (N) and ‐deficient (DEF) group are supplemented with a DHA/EPA‐PLs diet for 2 weeks (N+DPL, DEF+DPL). DHA/EPA‐PLs supplementation significantly protects against MPTP‐induced impairments. The DEF+DPL group shows poorer motor performance, the loss of dopaminergic neurons, mitochondrial dysfunction, and neurodevelopment delay than the N+DPL group, and still did not recover to the Control level.

Conclusions

Dietary n‐3 PUFA‐deficiency in early life exhibits more aggravated MPTP‐induced neurotoxicity in old age, than DHA/EPA‐PLs supplementation recovers brain DHA levels and exerts neuroprotective effects in old age in long‐term n‐3 PUFA‐deficient mice, which might provide a potential dietary guidance.
Magnetic resonance conditionality of abandoned leads from active implantable medical devices at 1.5 T
Authors: Wang Yu , Guo Ran , Hu Wei , Zheng Jianfeng , Wang Qingyan , Jiang Jay , Kurpad Krishna K. N. , Kaula Norbert , Long Stuart , Chen Ji , Kainz Wolfgang
Published: August 2021

Purpose

During MR scans, abandoned leads from active implantable medical devices (AIMDs) can experience excessive heating at the lead tip, depending on the type of termination applied to the proximal contacts (proximal end treatment). The influence of different proximal end treatments (ie, [1] freely exposed in the tissue, [2] terminated with metal in contact with the tissue, or [3] capped with plastic, and thereby fully insulated, on the RF‐induced lead‐tip heating) are studied. A technique to ensure that MR Conditional AIMD leads remain MR Conditional even when abandoned is recommended.

Methods

Abandoned leads from three MR Conditional AIMDs ([1] a sacral neuromodulation system, [2] a cardiac rhythm management pacemaker system, and [3] a deep brain stimulator system) were investigated in this study. The computational lead models (ie, the transfer functions) for different proximal end treatments were measured and used to assess the in vivo lead‐tip heating for four virtual human models (FATS, Duke, Ella, and Billie) and compared with the lead‐tip heating of the complete MR Conditional AIMD system.

Result

The average and maximum lead‐tip heating for abandoned leads proximally capped with metal is always lower than that from the complete AIMD system. Abandoned leads proximally insulated could lead to an average in vivo temperature rise up to 3.5 times higher than that from the complete AIMD system.

Conclusion

For the three investigated AIMDs under 1.5T MR scanning, our results indicate that RF‐induced lead‐tip heating of abandoned leads strongly depends on the proximal lead termination. A metallic cap applied to the proximal termination of the tested leads could significantly reduce the RF‐induced lead‐tip heating.
Orthopaedic surgeons' perceptions of the changing burden of revision joint replacement surgery in Australia: A qualitative study
Authors: Ackerman Ilana N. , Ayton Darshini
Published: August 2021

Background

Studies examining trends in revision joint replacement surgery have been quantitative in their design. A qualitative research approach could provide detailed insights into the changing burden of revision surgery from an important stakeholder perspective. This study aimed to investigate orthopaedic surgeons' perceptions around the burden of revision hip and knee replacement surgery in Australia.

Methods

A descriptive qualitative study design was used. Highly experienced Australian orthopaedic surgeons specialising in primary and/or revision hip and knee replacement surgery were purposely sampled. Interviews covered the perceived burden of revision joint replacement, factors contributing to revision burden and anticipated future burden. Deductive and inductive coding techniques were used to identify themes.

Results

Semi‐structured interviews were conducted with 14 orthopaedic surgeons, who had substantial consultant experience (range 15–30 years) and largely high‐volume practices. Five key themes were identified: (1) Revision burden has decreased over time; (2) Changes in clinical indications; (3) Perceived lack of policies focused on minimising revision surgery; (4) Role of the national registry and (5) Future trends and opportunities.

Conclusion

The main indications for revision joint replacement surgery were perceived to have changed over time, moving away from implant failure‐related causes towards infection and periprosthetic fracture. Most participants considered that formal policies designed to reduce revision rates did not exist but acknowledged the positive role of the national registry, particularly within an international context. The improving evidence base and provision of registry feedback on surgeon and implant performance was expected to reduce the proportion of revision procedures.
Retrospective analysis of safety and outcomes of rituximab for myasthenia gravis in patients ≥65 years old
Authors: Doughty Christopher T. , Suh Joome , David William S. , Amato Anthony A. , Guidon Amanda C.
Published: August 2021

Introduction/Aims

Optimal management of myasthenia gravis (MG) in individuals ≥65 y old is unknown and patient factors may limit therapeutic choices. Safety and efficacy of rituximab in older patients with MG has not been well‐studied.

Methods

This retrospective study examined 40 patients (14 patients ≥65 y old) treated with rituximab for MG. The primary efficacy outcome was the proportion of patients reaching “Improved” or better on Myasthenia Gravis Foundation of America (MGFA) Post‐Intervention Status (PIS) at 12 mo, compared between younger and older patients.

Results

Ninety‐two percent of patients ≥65 y old achieved MGFA PIS Improved or better at 12 mo compared to 69% of those <65 y old (P = .11). Median prednisone dose for the cohort decreased in the year following rituximab initiation (20 mg [interquartile range, 10–35] to 10 mg [0–13], P = .01). Non‐refractory MG was predictive of favorable outcome, whereas age was not. Serious adverse events (SAEs) were similar between older and younger patients (21.4% vs. 30.8%, P = .715). No patients ≥65 y old required discontinuation of rituximab due to SAE. One death occurred in a patient <65 y old due to systemic inflammatory response syndrome.

Discussion

At 12 mo following initiation of rituximab for MG, patients ≥65 y old experienced similarly high rates of improvement in their myasthenic symptoms as younger patients, without an increased risk of experiencing SAEs. Rituximab should be considered in the treatment paradigm in older patients and in non‐refractory MG patients of any age.
Hydraulic fracture propagation barriers induced by weak interfaces in anisotropic rocks
Authors: Celleri Humberto M. , Sánchez Martín
Published: August 2021

In the Oil&Gas industry, hydraulic fracturing is a technique that makes unconventional reservoirs economically viable. Despite the high impact of the stimulation processes on the productivity of the wells, hydraulic fractures are modeled assuming vertical and planar propagation in most cases.

In Argentina, Vaca Muerta formation is the most important unconventional reservoir. It is predominately in a strike‐slip stress regime with areas in thrust regime, and has also strong elastic anisotropy with widely spread sub‐horizontal mechanical discontinuities such as calcitic veins or ash beds, that could act as preferential propagation paths. The effect of these heterogeneities on the fracture propagation, typically underestimated, is a key issue to model the hydraulic fracture geometry, to estimate the stimulated volume, and to optimize production under these complex mechanical conditions.

In this work, we use a coupled fluid ‐ rock mechanics model that accounts for elastic anisotropy and weak discontinuities to study the fracture height growth. Fracture initiation and propagation are modeled using a Discontinuous Galerkin (DG) finite elements formulation with a softening Cohesive Zone Model (CZM). We analyze Vaca Muerta formation representative mechanical properties and provide some fundamentals on typical field problems like vertical containment induced by lamination and layering or horizontal fracture propagation with their consequent loss of productivity.

We find, for typical Vaca Muerta formation conditions, that not only the weak bedding strength controls the height propagation of the hydraulic fracture but also the degree of anisotropy plays an important role under harsh stress regimes and high heterogeneity of the formation.
Corruption and bank efficiency: Expanding the ‘sand or grease the wheel hypothesis’ for the Gulf Cooperation Council
Authors: Hassan Mohammad Kabir , Hasan Rashedul , Miah Mohammad Dulal , Ashfaq Muhammad
Published: August 2021

We draw upon the broader theoretical framework of rent‐seeking to empirically analyze the impact of corruption on the efficiency of the banking industry in the Gulf Cooperation Council. We have used various databases, including Bankscope, World Bank, and Transparency International, to gather Bank‐specific and macro‐economic data for 77 banks covering the period 2005–2014. We perform ordinary least square (OLS) and generalised methods of moments regression (GMM) using a balanced panel and find (1) Islamic banks as less efficient and stable as compared to conventional banks in the GCC region, (2) corruption has a negative (positive) impact on Islamic (conventional) banks' stability. Our findings provide support for the ‘sand the wheel’ hypothesis of corruption for Islamic banks. This finding supports the view that under the current weak governance structures and complex policy framework, corruption acts as an ‘escape hatch’ for conventional banks. Our empirical findings could pave the way for further policy reform for the banking sector in the GCC region.
Tunable cross‐linked copolymer networks for improvement of physical performance
Authors: Kim Eun Seon , Park Tai Young , Choi Kyoung Hwan , Choi Woo Jin , Suh Dong Hack
Published: August 2021

The ability to tune the physical properties of polymeric materials through the different compositions in copolymer networks is suitable for the strategy of materials accompanied by combined high mechanical strength and stretchability simultaneously. Here, we developed a practical and straightforward strategy of a copolymer network structure via controlling the compositions of the acrylic‐based urethane copolymers of diurethane acrylate (DUA) and diurethane cyclic acrylate (DUCA) with hydrogen‐bonds through photo‐polymerization. The copolymer networks led to the development of a physically cross‐linked structure between the amide groups of DUA and/or DUCA and the hydroxyl groups of pentaerythritol ethoxylate (PEEL) by hydrogen‐bonds. Based on the rheological analysis, the composition of the copolymer networks had a significant effect on the control of physical properties and development of cross‐linked structure and thus led to the tunable comprehensive properties including high elastic modulus, high chain mobility and high recovery performance with a higher proportion of DUCA in the copolymer networks. Consequently, the tunable copolymer networks based on the developed physically cross‐linked structure can improve the elastic properties, recovery performance, and healing ability simultaneously, providing significant progress in the fields of coating and adhesive.
Buffering effects on the solution behavior and hydrolytic degradation of poly(β‐amino ester)s
Authors: Kuenen Mara K. , Mullin James A. , Letteri Rachel A.
Published: August 2021

With a vast, synthetically accessible compositional space and highly tunable hydrolysis rates, poly(β‐amino ester)s (PBAEs) are an attractive degradable polymer platform. Leveraging PBAEs in a wide range of applications hinges on the ability to program degradation, which, thus far, has been frustrated by multiple confounding phenomena contributing to the degradation of these charged polyesters. Basic conditions accelerate hydrolysis, yet reduce solubility, limiting water access to amines and esters. Further, the high buffering capacity of PBAEs can render buffers ineffective at controlling solution pH. To unify understanding of PBAE degradation and solution properties, this study examines PBAE hydrolysis as a function of pH and buffer concentration as well as polymer hydrophobicity. At low buffer concentrations, the PBAE amines and the acid produced during hydrolysis control solution pH. Meanwhile, at high buffer concentrations that afford relatively constant pH, hydrolysis rate increases with pH, despite the reduced PBAE solubility. Increasing the hydrophobic content of PBAEs eventually hinders the capacity of the polymer to accept protons from solution, limiting the pH increase and slowing hydrolysis. These studies showcase the role of buffering on the pH‐dependent degradation and solution properties of PBAEs, providing guidance for programming degradation in applications ranging from drug delivery to thermosets.
Surfactant delivery via thin catheters: Methods, limitations, and outcomes
Authors: Devi Usha , Pandita Aakash
Published: August 2021

Various less invasive surfactant administration strategies like surfactant replacement therapy via thin catheters, laryngeal mask airway, pharyngeal instillation, and nebulized surfactant are increasingly being practiced to avoid the harmful effects of endotracheal intubation and ventilation. Numerous studies have been done to study surfactant replacement via thin catheters whereas little data is available for other methods. However, there are variations in premedication policies, type of respiratory support used in these studies. Surfactant delivery using thin catheters has been reported to be associated with decrease in the need for mechanical ventilation (MV), duration of MV, bronchopulmonary dysplasia and neonatal mortality. With the current evidence, among all the available surfactant delivery methods, the one using thin catheters appears to be the most feasible and beneficial to improve clinical neonatal outcomes.
Comparison of septic and nonseptic pulmonary embolism in children
Authors: Gatt Dvir , Ben‐Shimol Shalom , Hazan Guy , Golan Tripto Inbal , Goldbart Aviv , Aviram Micha
Published: August 2021

Background

Septic pulmonary embolism (SPE) in children is a rare disease. Data are scarce regarding the clinical and laboratory manifestation of SPE compared with nonseptic pulmonary embolism (ns‐PE). Furthermore, specific guidelines for the management of SPE in children are lacking.

Aim

We compared the clinical course and outcome of children with SPE and ns‐PE.

Methods

A retrospective, cohort study of hospitalized children, 2005–2020, with documented pulmonary embolism imaging.

Results

Sixteen children (eight SPE, eight ns‐PE) were identified. Episodes of SPE occurred secondary to endocarditis, musculoskeletal and soft tissue infections, with Staphylococcus aureus (n = 4) and streptococcus spp. (n = 2) as the most common pathogens. Radiographically, SPE presented as a microvascular disease with parenchymatic nodules/cavitations, whereas ns‐PE presented as larger vessel disease with filling defects. Risk factors (including thrombophilia) were noted in 0% and 87.5% of SPE and ns‐PE patients, respectively (p < .01). Pulmonary embolism diagnosis was delayed in SPE compared with ns‐PE (median: 8.5 days vs. 1 day).

The SPE group had higher rates of fever (100% vs. 12.5%, p < .01), C‐reactive protein (CRP levels; 18.49 vs. 4.37 mg/dl, p = .02), and fibrinogen levels (880 vs. 467 mg/dl, p < .001). Antithrombotic treatment for >4 months was administrated to 14.3% and 87.5% of SPE and ns‐PE patients, respectively (p < .01). One ns‐PE patient had a second thromboembolic event compared to none in the SPE group.

Conclusions

SPE in children is a unique subgroup of PE with different clinical and laboratory findings that requires a different diagnostic approach and probably shorter duration of antithrombotic treatment.
Cardiorespiratory effects of NIV‐NAVA, NIPPV, and NCPAP shortly after extubation in extremely preterm infants: A randomized crossover trial
Authors: Latremouille Samantha , Bhuller Monica , Shalish Wissam , Sant'Anna Guilherme
Published: August 2021

Objective

Investigate the cardiorespiratory effects of noninvasive neurally adjusted ventilatory assist (NIV‐NAVA), nonsynchronized nasal intermittent positive pressure ventilation (NIPPV), and nasal continuous positive airway pressure (NCPAP) shortly after extubation.

Hypothesis

Types of noninvasive pressure support and the presence of synchronization may affect cardiorespiratory parameters.

Study Design

Randomized crossover trial.

Patient–Subject Selection

Infants with birth weight (BW) 1250 g or under, undergoing their first planned extubation were randomly assigned to all three modes using a computer‐generated sequence.

Methodology

Electrocardiogram and electrical activity of the diaphragm (Edi) were recorded for 30 min on each mode. Analysis of heart rate variability (HRV), diaphragmatic activity (Edi area, breath area, amplitude, inspiratory and expiratory times), and respiratory variability were compared between modes.

Results

Twenty‐three infants had full data recordings and analysis: Median (IQR) gestational age = 25.9 weeks (25.2–26.4), BW = 760 g (595–900), and postnatal age 7 (4–19) days. There were no differences in HRV between modes. A significantly reduced Edi area and breath amplitude, and increased coefficient of variation (CV) of breath amplitude were observed during NIV‐NAVA and NIPPV compared to NCPAP. A higher proportion of assisted breaths (99% vs. 51%; p < .001) provided a higher mean airway pressure (MAP; 9.4 vs. 8.2 cmH2O; p = .002) with lower peak inflation pressures (PIPs; 14 vs. 16 cmH2O; p < .001) during NIV‐NAVA compared to NIPPV.

Conclusions

NIV‐NAVA and NIPPV applied shortly after extubation were associated with lower respiratory efforts and higher respiratory variability. These effects were more evident for NIV‐NAVA where optimal patient–ventilator synchronization provided a higher MAP with lower PIPs.
A New Type of Large‐Gap Quantum Spin Hall Insulator Material ZrSe5
Authors: Wang Xing , Wan Wenhui , Ge Yanfeng , Li Jun , Liu Yong
Published: August 2021

3D ZrSe5 crystals are layered compounds with very weak interlayer bonding, from which a stable 2D system can easily be obtained. Using density functional theory (DFT), it is predicted that bulk ZrSe5 is a weak topological insulator (WTI) with a bandgap of 0.157 eV and that single‐layer ZrSe5 is a promising candidate for quantum spin Hall (QSH) insulators, with a direct bandgap as large as 0.183 eV. These properties make this material suitable for room‐temperature WTI and QSH‐based applications. The orbital‐resolved band structures, Z2 invariants, surface states, and edge states further confirm the nontrivial topological nature of this material. In particular, the nontrivial topological states in single‐layer ZrSe5 are robust against mechanical strain, making them an excellent choice as a flexible substrate for device applications. These results pave a new way for future experimental studies on the QSH effect and open up opportunities for the development of advanced quantum devices and nanoscale systems.
Government support of banks and market discipline: International evidence
Authors: Lin Kun‐Li , Wu Tsaur‐Chin , Li Kuo‐Pin
Published: August 2021

This study analyzes the effect of government support on market discipline in an international sample of banks rated by Moody's or Fitch. We also evaluate how a financial crisis and size shape the effect of government support on market discipline. We control for unobservable, country, and time‐specific effects with a panel dataset of banks from 77 countries. Through this comprehensive dataset, we find that government support significantly reduces the market discipline of banks, and this effect is most reflected by an expected increase in charter value. However, market discipline is more pronounced after the 2008 financial crisis and for smaller than bigger banks. These results have important implications for banking regulation and supervision, particularly during a crisis period.
Composite likelihood inference for ordinal periodontal data with replicated spatial patterns
Authors: Wang Pingping , Ma Ting Fung , Bandyopadhyay Dipankar , Tang Yincai , Zhu Jun
Published: August 2021

Spatial ordinal data observed separately for multiple subjects are common in biomedical research, yet statistical methodology for such ordinal data analysis is limited. The existing methodology often assumes a single realization of spatial ordinal data without replications, a commonplace in disease mapping studies, and thus are not directly applicable. Motivated by a dataset evaluating periodontal disease (PD) status, we propose a multisubject spatial ordinal model that assumes a geostatistical spatial structure within a regression framework through an elegant latent variable representation. For achieving computational scalability within a classical inferential framework, we develop a maximum composite likelihood method for parameter estimation, and establish the asymptotic properties of the parameter estimates. Another major contribution is the development of model diagnostic measures for our dependent data scenario using generalized surrogate residuals. A simulation study suggests sound finite sample properties of the proposed methods. We also illustrate our proposed methodology via application to the motivating PD dataset. A companion R package clordr is available for easy implementation.
Platinum Nanoparticles Decorated IrO2@MWCNT as an Improved Catalyst for Oxygen Evolution Reaction
Authors: Cheng Yaping , Yang Fan , Gong Jiafang , Wu Bohua , Zhang Zhao , Chu Jia
Published: August 2021

In this paper, IrO2 nanoparticles supported on multi‐walled carbon nanotubes (MWCNTs) are synthesized via a facile hydrothermal method and calcination process at different temperature. Platinum nanoparticles decorated IrO2@MWCNT‐400 °C are prepared by chemical reduction method. The influence of MWCNTs and Pt on physicochemical properties and oxygen evolution reaction (OER) activity of IrO2@MWCNT composites were studied via transmission electron microscope (TEM), X‐ray diffraction (XRD), Raman spectra, thermogravimetric analysis (TGA), X‐ray photoelectron spectroscopic (XPS) and electrochemical methods. Among the samples, Pt/IrO2@MWCNT‐400 °C exhibits better catalytic activity with an overpotential of 270 mV at the current density of 10 mA cm−2 with a low Tafel slope of 85.1 mV dec−1. The outstanding OER performance of Pt/IrO2@MWCNT‐400 °C is ascribed to the introduction of the MWCNTs, which can not only act as a support to prevent agglomeration of IrO2 nanoparticles that produces high surface area of catalytic sites, but also facilitates electron transfer between IrO2 nanoparticles and MWCNTs. On the other hand, the Pt optimizes electronic structure for excellent electrocatalytic performance. Therefore, the Pt/IrO2@MWCNT‐400 °C catalyst is a good choice for application in OER.
Insights into the BPO4‐Driven Catalytic Mechanism for the Formation of Cyclic Carbonates from CO2 and Epoxides
Authors: Gonzalez‐Vargas Anderson , Castro‐Gómez Fernando , Castro Pedro J.
Published: August 2021

The growing concern about climate change has aroused great interest in the scientific community to carry out a large number of investigations pointing to find new strategies of using the carbon dioxide (CO2) to produce useful and harmless molecules. A computational study on the catalytic fixation of CO2 to epoxides with the aim of obtaining cyclic carbonates is presented in this article. The boron phosphate (BPO4) and some halides have been used as the catalyst and co‐catalysts, respectively. The reaction mechanisms have been rationalized based on density functional theory (DFT) energies and the polarizable continuum model (PCM) to simulate the effect of different solvents. This study provides a deeper understanding on the BPO4 catalyst and its role on conversion of CO2 into cyclic carbonates by exploring the topography of the potential energy surfaces and analyzing the geometrical and electronic structures of the relevant stationary points along different reaction pathways. In addition, a solvent effect comparison was made between n‐hexanol, Et2O and 2‐butanol.
Assessment of Dihydro[1,3]oxazine‐Fused Isoflavone and 4‐Thionoisoflavone Hybrids as Antibacterials
Authors: Lathwal Ankit , Ali Asghar , Uddin Amad , Khan Nashra Shareef , Sheehan Gerard , Kavanagh Kevin , Haq Qazi Mohd. Rizwanul , Abid Mohammad , Nath Mahendra
Published: August 2021

A series of isoflavone functionalized 3,4‐dihydro‐1,3‐oxazine hybrids was synthesized in good to excellent yields through a Mannich‐type condensation cyclization reaction of 6‐chloro‐7‐hydroxy‐3‐(2‐methoxy‐phenyl)‐chromen‐4‐one or 6‐chloro‐7‐hydroxy‐3‐(2‐methoxy‐phenyl)‐chromene‐4‐thione with formaldehyde and primary amines. After spectroscopic characterization, these newly prepared hybrids were evaluated for their antibacterial activities against two of each Gram positive (Staphylococcus aureus and Bacillus subtilis) and Gram negative (Escherichia coli and Pseudomonas aeruginosa) bacterial strains. Among the screened compounds, dihydro[1,3]oxazine‐fused 4‐thionoisoflavones(9 band9 c) exhibited potent inhibitory activity against all the tested bacterial species. Moreover, compound 9 b possessed most promising antibacterial activity against P. aeruginosa and B. subtiliswith MIC 16 μg/mL and S. aureusand E. coliwith MIC 32 μg/mL. Further, 9 bdemonstrated better efficacy (MIC=16 μg/mL) than the standard drug ampicillin (MIC=32 μg/mL) against P. aeruginosaand it also found to be equipotent (MIC=16 μg/mL) as ampicillin against B. subtilis. Considering the disk diffusion and synergistic studies, 9 bemerged asmost active compound showing potent activity against all the tested bacterial strains. In addition, no significant hemolysis or cytotoxicity was observed towards human embryonic kidney (HEK293)cells as well as Galleria mellonellalarvae (in vivo). Hence, compound 9 bhas potential to be further explored alone and in combination with ampicillin as a next generation antibacterial agent.
Advances in Integrating Carbon Dots With Membranes and Their Applications
Authors: Yan Fanyong , Xu Ming , Xu Jinxia , Zang Yueyan , Sun Jingru , Yi Chunhui , Wang Yao
Published: August 2021

Carbon dots (CDs) attract interests from researchers in the field of membranes owing to their ultra‐small size, non‐toxic, highly hydrophilic, abundant surface functional groups, stable photoluminescence, fast proton conductivity and excellent light capture capability. The integration of membranes with CDs (CDs@membranes) can enhance the overall performance of membranes significantly and CDs@membranes relies on three approaches: doping, grafting and layer‐by‐layer (LbL) self‐assembly. This paper reviews the research progress of CDs@membranes in the past five years, introduces the mechanism of CDs to improve membrane performance and the methods for preparing CDs@membranes, categorizes them into water treatment, sensing, electrochemistry, light processing and other fields for review, and finally discusses the current challenges and outlook the future direction.
Nature and Strength of the π‐Hole Chalcogen Bonded Complexes between Substituted Pyridines and SO3 Molecule
Authors: Bhattarai Sumitra , Sutradhar Dipankar , Huyskens Therese Zeegers‐ , Chandra Asit K.
Published: August 2021

A theoretical study has been carried out on the π‐hole based chalcogen bonding interaction between SO3 and various pyridines (XC5H4N), at the MP2=full/aug‐cc‐pVTZ level, to obtain a better insight into the nature and strength of N…S bond. Our calculations predict two different types of chalcogen bonded complexes: (1) Type‐A complex is formed via lone pair‐ π‐hole (N…S) interaction, and (2) Type‐B complex is stabilized through π‐hole‐π‐electron interaction. The binding energy of the Type‐A complexes varies between −109.78 and ‐81.56 kJ/mol whereas it ranges between −28.93 and −17.82 kJ/mol for Type‐B complexes. The nature of the N…S bond and the changes in its properties on the influence of electron donating and electron withdrawing substituents have been discussed with the help of various computational tools like AIM, NCI, SAPT and NBO analysis. The binding energy of the Type‐A complexes are found to correlate with the basicity parameters such as PA and Vs,min of the substituted pyridines. The binding energies of the pyridine complexes with SF2, SO2, CS2 and OCS are also computed for finding the effect of variation of Vs,max value of the S‐atom on the binding energy. The 2nd order hyperconjugation interaction energy between LP(N) and σ*(S−O)/LP*(S) is well correlated to the binding energy as: −ΔE=0.11E(2) −20.08. The variation in the bond distances and their corresponding vibrational frequencies of both the interacting partners (XC5H4N and SO3) are discussed in detail.
Synthesis and Characterization of 3‐(Aryl azo)‐4‐hydroxy‐1,2‐naphthoquinone Ruthenium(III) Complexes as Catalysts for Benzyl Alcohol Oxidation
Authors: Almalki Abdulraheem SA
Published: August 2021

The syntheses and characterization of 3‐(p‐substituted phenyl azo)‐4‐hydroxy‐l,2‐naphthoquinones ligands (L1‐3) and their Ru(III) complexes (Ru1‐3) are carried out. The characterization was ascertained by elemental analysis, thermal analysis, spectroscopic analyses (FT‐IR, 1H NMR, UV‐vis and Mass), magnetic, molar conductance, molecular calculations and electrochemical techniques. The green catalytic conversion of some benzyl alcohols to benzoic acid derivatives was successfully achieved by using these complexes in an aqueous KOH with K2S2O8 as co‐oxidant; with high yields by using Ru3 complex. Computational modeling was carried out to predict the structural geometry, magnetic characters and the electron donor/acceptor functions of the prepared complexes along with experimental results. The mechanism of benzyl alcohol oxidation was developed through an orange ruthenate‐persulfate reagent. The oxidation capacities of the ruthenium complexes were better than the other catalysts reported. The present results are useful to oxidize benzyl alcohols at an industrial scale with a good economy.
In‐Situ Growth Mirror‐Like Cobalt Sulfide Nanosheets on ITO for High Efficiency Counter Electrode of Dye‐Sensitized Solar Cells**
Authors: Sun Xun , Xie Fengyan , Peng Zhen , Peng Xiantao , Chen Wangchao , Shi Chengwu , Chen Caiyun , Li Yafeng , Wei Mingdeng
Published: August 2021

In this work, mirror‐like Co9S8 nanosheets in‐situ grown on indium tin oxide (ITO) glass substrate have been synthesized through a facile hydrothermal method and used as a novel Pt‐free counter electrode (CE) for dye‐sensitized solar cells. Based on mirror effect of the Co9S8 CE, incident light has been efficiently utilization. As a result, the cell using Co9S8 nanosheets CE achieved a power conversion efficiency of 9.01 %, which is higher than that of Pt CE. This could be contributed to the fact that mirror‐like Co9S8 nanosheets exhibited an excellent catalytic activity for the reduction of I3−/I−.
High‐Performance Flexible Piezoelectric Nanogenerator Based on Specific 3D Nano BCZT@Ag Hetero‐Structure Design for the Application of Self‐Powered Wireless Sensor System
Authors: Lu Haowei , Shi Huijie , Chen Gaoru , Wu Yonghui , Zhang Jiawei , Yang Liya , Zhang Yaju , Zheng Haiwu
Published: August 2021

With the popularity of portable and miniaturized electronic devices in people's live, flexible piezoelectric nanogenerators (PENG) have become a research hotspot for harvesting energy from the living environment to power small‐scale electronic equipment and systems because of its stability. For further enhancing output performance of PENG, chemical modification and structural design for piezoelectric fillers are effective ways. Thus, the 3D porous hetero‐structure fillers of BCZT@Ag are prepared by freeze‐drying method and subsequent chemical seeding reduction. The silicone rubber as matrix is filled into the micro‐voids of fillers to prepare specialized composite. The charge transport mechanism and stress transfer efficiency in PENG can be effectively improved through specialized design which is proven by experimental results and multi‐physics simulations. The improved PENG exhibit a significantly enhanced output of 38.6 V and 5.85 µA, which is 3.3 and 3.5 times higher than those of PENG without specific design. The prepared PENG can effectively harvest biomechanical energy through walk and joint bending of human body. Moreover, the PENG can be used as a trigger to remotely control wireless collision alarm system, which can acquire rapid response and shows great potential application in Internet of Things.
Experimental investigation on hysteric loading characteristics of fly ash as fractional substitute of cement in reinforced concrete beam‐column connection at curing of 90 days
Authors: Shaw Sayan Kumar , Ghosh Satyaki , Dey Abhijeet , Sil Arjun
Published: August 2021

Fly ash becomes a fine gray particles consisting generally of globular, smooth particles available in coal‐fired power stations. In this work, the seismic performance of beam‐column connection (BCC) has been examined by applying fly ash as a surrogate of cement. Five different samples of BCC's, with or without admixtures were casted as well as examined in order to obtain the hysteric loading characteristics for a curing period of 90 days. The tested samples designed for M25 grade of concrete having water–binder ratio maintaining as 0.4. From the study, it has been found that BCC sample having 20% fly ash along with super plasticizer subjected to 90 days curing (i.e., BCC sample of 20FAS90) exhibits a better performance as compared to the other tested samples. The BCC sample of 20FAS90 showed higher displacement as compared to controlled concrete without fly ash and super plasticizer at 90 days (Control90). Also, from the experimental work, it has been found that 20FAS90 sample possesses 18% higher ductility as well as 70% higher energy dissipation than the Control90 sample. Additionally, regarding brittleness index (BI) of 20FAS90 sample exhibits 25% lower as compared to Control90 sample. Furthermore, the stiffness degradation of the sample becomes slightly higher than the controlled concrete. Therefore, the paper essentially highlights the importance of fly ash and super plasticizer on the dynamic performance of the BCC samples at 90 days curing period such that an advanced mix design criterion could be put forward for optimum replacement of cement leading to higher safety aspects.
Analysis of Enhancer–Promoter Interactions using CAGE and RADICL-Seq Technologies
Authors: Bonetti Alessandro , Kwon Andrew Tae-Jun , Arner Erik , Carninci Piero
Published: August 2021

Regulation of gene expression is a key feature for higher eukaryotes and how chromatin topology relates to gene activation is an intense area of research. Enhancer–promoter interactions are believed to mediate activation of target genes. Bidirectional transcription represents one hallmark of active enhancers that can be measured using transcriptome technologies such as Cap analysis of gene expression (CAGE). Recently, we have developed RNA and DNA interacting complexes ligated and sequenced (RADICL-Seq) a novel methodology to map genome-wide RNA–chromatin interactions in intact nuclei. Here, we describe how CAGE and RADICL-Seq data can be used to characterize enhancer elements and identify their target genes.
Low Quantity Single Strand CAGE (LQ-ssCAGE) Maps Regulatory Enhancers and Promoters
Authors: Takahashi Hazuki , Nishiyori-Sueki Hiromi , Ramilowski Jordan A. , Itoh Masayoshi , Carninci Piero
Published: August 2021

The Cap Analysis of Gene Expression (CAGE) is a powerful method to identify Transcription Start Sites (TSSs) of capped RNAs while simultaneously measuring transcripts expression level. CAGE allows mapping at single nucleotide resolution at all active promoters and enhancers. Large CAGE datasets have been produced over the years from individual laboratories and consortia, including the Encyclopedia of DNA Elements (ENCODE) and Functional Annotation of the Mammalian Genome (FANTOM) consortia. These datasets constitute open resource for TSS annotations and gene expression analysis. Here, we provide an experimental protocol for the most recent CAGE method called Low Quantity (LQ) single strand (ss) CAGE “LQ-ssCAGE”, which enables cost-effective profiling of low quantity RNA samples. LQ-ssCAGE is especially useful for samples derived from cells cultured in small volumes, cellular compartments such as nuclear RNAs or for samples from developmental stages. We demonstrate the reproducibility and effectiveness of the method by constructing 240 LQ-ssCAGE libraries from 50 ng of THP-1 cell extracted RNAs and discover lowly expressed novel enhancer and promoter-derived lncRNAs.
Some Aspects of Positive Kernel Method of Quantization
Authors: Odzijewicz Anatol , Horowski Maciej
Published: August 2021

We discuss various aspects of the positive kernel method of quantization of the one-parameter groups $$\tau _t \in \text{ Aut }(P,\vartheta )$$

τ
t

∈

Aut

(
P
,
ϑ
)

of automorphisms of a G-principal bundle $$P(G,\pi ,M)$$

P
(
G
,
π
,
M
)

with a fixed connection form $$\vartheta $$
ϑ
on its total space P. We show that the generator $${\hat{F}}$$

F
^

of the unitary flow $$U_t = e^{it {\hat{F}}}$$

U
t

=

e

i
t

F
^

being the quantization of $$\tau _t $$

τ
t

is realized by a generalized Kirillov–Kostant–Souriau operator whose domain consists of sections of some vector bundle over M, which are defined by a suitable positive kernel. This method of quantization applied to the case when $$G=\hbox {GL}(N,{\mathbb {C}})$$

G
=
GL
(
N
,
C
)

and M is a non-compact Riemann surface leads to quantization of the arbitrary holomorphic flow $$\tau _t^{\mathrm{hol}} \in \text{ Aut }(P,\vartheta )$$

τ
t
hol

∈

Aut

(
P
,
ϑ
)

. For the above case, we present the integral decompositions of the positive kernels on $$P\times P$$

P
×
P

invariant with respect to the flows $$\tau _t^{\mathrm{hol}}$$

τ
t
hol

in terms of the spectral measure of $${\hat{F}}$$

F
^

. These decompositions generalize the ones given by Bochner’s Theorem for the positive kernels on $${\mathbb {C}} \times {\mathbb {C}}$$

C
×
C

invariant with respect to the one-parameter groups of translations of complex plane.
The immune landscape of IgA induction in the gut
Authors: Seikrit Claudia , Pabst Oliver
Published: August 2021

Antibodies are key elements of protective immunity. In the mucosal immune system in particular, secretory immunoglobulin A (SIgA), the most abundantly produced antibody isotype, protects against infections, shields the mucosal surface from toxins and environmental factors, and regulates immune homeostasis and a peaceful coexistence with our microbiota. However, the dark side of IgA biology promotes the formation of immune complexes and provokes pathologies, e.g., IgA nephropathy (IgAN). The precise mechanisms of how IgA responses become deregulated and pathogenic in IgAN remain unresolved. Yet, as the field of microbiota research moved into the limelight, our basic understanding of IgA biology has been taking a leap forward. Here, we discuss the structure of IgA, the anatomical and cellular foundation of mucosal antibody responses, and current concepts of how we envision the interaction of SIgA and the microbiota. We center on key concepts in the field while taking account of both historic findings and exciting new observations to provide a comprehensive groundwork for the understanding of IgA biology from the perspective of a mucosal immunologist.
Advanced loading constraints for 3D vehicle routing problems
Authors: Krebs Corinna , Ehmke Jan Fabian , Koch Henriette
Published: August 2021

Given automated order systems, detailed characteristics of items and vehicles enable the detailed planning of deliveries including more efficient and safer loading of distribution vehicles. Many vehicle routing approaches ignore complex loading constraints. This paper focuses on the comprehensive evaluation of loading constraints in the context of combined Capacitated Vehicle Routing Problem and 3D Loading (3L-CVRP) and its extension with time windows (3L-VRPTW). To the best of our knowledge, this paper considers the currently largest number of loading constraints meeting real-world requirements and reducing unnecessary loading efforts for both problem variants. We introduce an approach for the load bearing strength of items ensuring a realistic load distribution between items. Moreover, we provide a new variant for the robust stability constraint enabling better performance and higher stability. In addition, we consider axle weights of vehicles to prevent overloaded axles for the first time for the 3L-VRPTW. Additionally, the reachability of items, balanced loading and manual unloading of items are taken into account. All loading constraints are implemented in a deepest-bottom-left-fill algorithm, which is embedded in an outer adaptive large neighbourhood search tackling the Vehicle Routing Problem. A new set of 600 instances is created, published and used to evaluate all loading constraints in terms of solution quality and performance. The efficiency of the hybrid algorithm is evaluated by three well-known instance sets. We outperform the benchmarks for most instance sets from the literature. Detailed results and the implementation of loading constraints are published online.
Role of the nigrosome 1 absence as a biomarker in amyotrophic lateral sclerosis
Authors: Moreno-Gambín María Isabel , Tembl José I. , Mazón Miguel , Cañada-Martínez Antonio José , Martí-Bonmatí Luis , Sevilla Teresa , Vázquez-Costa Juan F.
Published: August 2021

Introduction

The absence of nigrosome 1 on brain MRI and the hyperechogenicity of substantia nigra (SNh) by transcranial sonography are two useful biomarkers in the diagnosis of parkinsonisms. We aimed to evaluate the absence of nigrosome 1 in amyotrophic lateral sclerosis (ALS) and to address its meaning.

Methods

136 ALS patients were recruited, including 16 progressive muscular atrophy (PMA) and 22 primary lateral sclerosis (PLS) patients. The SNh area was measured planimetrically by standard protocols. The nigrosome 1 status was qualitatively assessed by two blind evaluators in susceptibility weight images of 3T MRI. Demographic and clinical data were collected and the C9ORF72 expansion was tested in all patients.

Results

Nigrosome 1 was absent in 30% of ALS patients (36% of PLS, 29% of classical ALS and 19% of PMA patients). There was no relationship between radiological and clinical laterality, nor between nigrosome 1 and SNh area. Male sex (OR = 3.63 [1.51, 9.38], p = 0.005) and a higher upper motor neuron (UMN) score (OR = 1.10 [1.02, 1.2], p = 0.022) were independently associated to nigrosome 1 absence, which also was an independent marker of poor survival (HR = 1.79 [1.3, 2.8], p = 0.013).

Conclusion

In ALS patients, the absence of nigrosome 1 is associated with male sex, UMN impairment and shorter survival. This suggests that constitutional factors and the degree of pyramidal involvement are related to the substantia nigra involvement in ALS. Thus, nigrosome 1 could be a marker of a multisystem degeneration, which in turn associates to poor prognosis.
Flexible prediction of opponent motion with internal representation in interception behavior
Authors: Tsutsui Kazushi , Fujii Keisuke , Kudo Kazutoshi , Takeda Kazuya
Published: August 2021

Skilled interception behavior often relies on accurate predictions of external objects because of a large delay in our sensorimotor systems. To deal with the sensorimotor delay, the brain predicts future states of the target based on the current state available, but it is still debated whether internal representations acquired from prior experience are used as well. Here we estimated the predictive manner by analyzing the response behavior of a pursuer to a sudden directional change of the evasive target, providing strong evidence that prediction of target motion by the pursuer was incompatible with a linear extrapolation based solely on the current state of the target. Moreover, using neural network models, we validated that nonlinear extrapolation as estimated was computationally feasible and useful even against unknown opponents. These results support the use of internal representations in predicting target motion, suggesting the usefulness and versatility of predicting external object motion through internal representations.