bluuebunny/crossref_metadata_2025 huggingface dataset:
Subsurface Cooling in the Tropical Pacific Under a Warming Climate
Authors: Ju Wen‐Shan , Zhang Ying , Du Yan
Published: May 2022

The present study investigates the subsurface temperature trend in the tropical Pacific in historical and SSP2‐4.5 simulation by 14 models from Coupled Model Intercomparison Project Phase 6. Robust cooling trends exist between 100 and 200 m in the off‐equatorial region (2°–8°N/S) of both the North and South Pacific during 1950–2100. Both spiciness variation and thermocline heave are important in driving this off‐equatorial subsurface cooling at a fixed level. The cooling spiciness trends in the off‐equatorial region originates from the eastern subtropical Pacific along isopycnal streamlines. Besides, the contribution of the thermocline heave to the cooling is governed by the large wind stress curl trend. Furthermore, the maximum negative spiciness trends occur in the eastern subtropics of both the North and South Pacific. The consistently poleward migration of outcropping lines makes cooler subducting water at higher latitudes directly flow into the subtropical subsurface, which induces the negative spiciness trends here. The generation of the negative spiciness trends is also partly attributed to the anomalous advection process on distinct isopycnal surfaces. These two processes both contribute to the generation of spiciness variation in both the North and South Pacific. The generation region is partly covered by the outcropping region, thus, the strong vertical mixing within the mixed layer may weaken the effect of the subduction and advection. This study mainly highlights the significance of the spiciness variation in the projection of the subsurface temperature trend on a longer time scale under global warming.
Indirect Effects of Binary Typhoons on an Extreme Rainfall Event in Henan Province, China From 19 to 21 July 2021: 1. Ensemble‐Based Analysis
Authors: Xu Hongxiong , Duan Yihong , Xu Xiangde
Published: May 2022

The extreme rainfall from 19 to 21 July 2021, which caused massive flooding and loss of life, is the second heaviest rainfall that has occurred in Henan province, central China. To identify the key factors controlling this rainfall event, we conducted an ensemble‐based analysis using ECMWF operational global ensemble forecasts. The forecasts of extreme rainfall had a relatively large spread and there was a large bias in the ensemble mean precipitation, indicating uncertainties in the forecast. The extreme rainfall was closely related to the Huang‐Huai cyclone and the southerly and southeasterly flows. Although they had little influence on the southeasterly flow, the uncertainty and predictability of typhoons In‐fa and Cempaka probably caused the variation in the southerly flow and the maintenance of the Huang‐Huai cyclone, which determined the amount of precipitation for this extreme event in the ensemble forecast model. When typhoon In‐fa was located further northwest, the northeasterly airflow generated by the binary interaction between typhoons In‐fa and Cempaka weakened the intensity of the southerly flow, reduced the transport of water vapor to the rainstorm area and weakened the Huang‐Huai cyclone, thus reducing precipitation in the control area. The results of this study indicate that ensemble‐based analysis can improve our understanding and forecasting of extreme precipitation events under the influence of multiple remote tropical cyclones.
Development of the Regional Carbon Cycle Model in the Central Pacific Sector of the Southern Ocean
Authors: Ito Takamitsu
Published: May 2022

This study develops a new regional model of the Southern Ocean including an improved representation of the iron biogeochemistry and ecosystem component, nesting within a biogeochemical ocean state estimate, and benchmarking with a suite of observations. The regional domain focuses on the Udintsev Fracture Zone (UFZ) in the central Pacific sector of the Southern Ocean. The UFZ is characterized by the deep gap between the Pacific‐Antarctic Ridge and the East Pacific Rise, which is one of the key “choke points” of the Antarctic Circumpolar Current where major Southern Ocean fronts are constrained within close proximity to this topographic feature. It is also a region of elevated mesoscale eddy activity, especially downstream of the UFZ. The model reproduces observed partial pressure of carbon dioxide in the surface water (pCO2) remarkably well from seasonal to interannual timescales relative to prior studies (r = 0.89). The seasonality of pCO2 is difficult to simulate correctly because it is a small residual between the opposing influences of temperature and carbon. This model represents an intermittent double peak pattern of pCO2; one driven by the summertime high temperature and another from the wintertime high of dissolved inorganic carbon. The model also captures the spatial and temporal structure of the regional net primary production with respect to the satellite ocean color products (r = 0.57). The model is further validated by comparing it with biogeochemical float observations from the Southern Ocean Carbon and Climate Observations and Modeling project, revealing the model performance and challenges to accurately represent physical and biogeochemical properties in frontal regions.
The Two‐Energies Turbulence Scheme Coupled to the Assumed PDF Method
Authors: Bašták Ďurán Ivan , Sakradzija Mirjana , Schmidli Juerg
Published: May 2022

An update of the two‐energy turbulence scheme is presented, the 2TE + APDF scheme. The original version of the two‐energy scheme is able to successfully model shallow convection without the need of an additional parameterization for non‐local fluxes. However, the performance of the two‐energy scheme is worse in stratocumulus cases, where it tends to overestimate the erosion of the stable layers. We have identified the causes: the non‐local stability parameter does not consider local stratification, the scheme lacks an internal parameter that could distinguish between a shallow convection regime and a stratocumulus regime, and it uses an inflexible turbulence length scale formulation. To alleviate this problem, we propose several modifications: an update of the stability parameter, a modified computation of the turbulence length scale, and the introduction of the entropy potential temperature to distinguish between a shallow convection and a stratocumulus regime. In addition, the two‐energy scheme is coupled to a simplified assumed probability density function method in order to achieve a more universal representation of the cloudy regimes. The updated turbulence scheme is evaluated for several idealized cases and one selected real case in the ICOsahedral Nonhydrostatic (ICON) modeling framework. The results show that the updated scheme corrects the overmixing problem in the stratocumulus cases. The performance of the updated scheme is comparable to the operational setup, and can be thus used instead of the operational turbulence and shallow convection scheme in ICON. Additionally, the updated scheme improves the coupling with dynamics, which is beneficial for the modeling of coherent flow structures in the atmospheric boundary layer.
Examining the Regional Co‐Variability of the Atmospheric Water and Energy Imbalances in Different Model Configurations—Linking Clouds and Circulation
Authors: Dagan Guy , Stier Philip , Dingley Beth , Williams Andrew I. L.
Published: May 2022

Clouds are a key player in the global climate system, affecting the atmospheric water and energy budgets, and they are strongly coupled to the large‐scale atmospheric circulation. Here, we examine the co‐variability of the atmospheric energy and water budget imbalances in three different global model configurations–radiative‐convective equilibrium, aqua‐planet, and global simulations with land. The gradual increase in the level of complexity of the model configuration enables an investigation of the effects of rotation, meridional temperature gradient, land‐sea contrast, and seasonal cycle on the co‐variability of the water and energy imbalances. We demonstrate how this co‐variability is linked to both the large‐scale tropical atmospheric circulation and to cloud properties. Hence, we propose a co‐variability‐based framework that connects cloud properties to the large‐scale tropical circulation and climate system and is directly linked to the top‐down constrains on the system—the water and energy budgets. In addition, we examine how the water and energy budget imbalances co‐variability depends on the temporal averaging scale, and explain its dependency on how stationary the circulation is in the different model configurations. Finally, we demonstrate the effect of an idealized global warming and convective aggregation on this co‐variability.
Response of the Ionospheric TEC to SSW and Associated Geomagnetic Storm Over the American Low Latitudinal Sector
Authors: Fashae J. B. , Bolaji O. S. , Rabiu A. B.
Published: May 2022

During the sudden stratospheric warming (SSW) event in 2013, we investigated the American low latitude around 75°W. We used 12 Global Positioning System (GPS) receivers, a pair of magnetometers, and the NASA Thermosphere Ionosphere Mesosphere Energetics and Dynamics (TIMED) satellite airglow instrument to unveil the total electron content (TEC), inferred vertical drift, and the changes in the neutral composition, respectively. A major SSW characterized the 2013 SSW event with the main phase (7–27 January 2013) overlapped by a minor geomagnetic storm (17 January 2013). The late morning inferred downward‐directed E X B drift did not support the varying equatorial ionization anomaly (EIA) signature during the SSW onset (7 January 2013). The mid‐January (15–16 January 2013) witnessed enhancement in the varying inferred upward‐directed E X B drift at both hemispheres. On 17 January 2013, there were reductions in the varying inferred upward‐directed E X B drift at both hemispheres. Generally, the SSW effect on TEC around 15–16 January 2013 is more pronounced than the SSW onset. During the mid‐January (15–16 January 2013), the higher northern EIA crests are facilitated majorly by the SSW compared to the photo‐ionization that primarily enabled the southern crests. On 17 January 2013, the combined effect of photo‐ionization and SSW contribution was majorly responsible for the slight reduction in the northern crest. In the southern hemisphere, photo‐ionization played the lead role as the SSW, and the minor geomagnetic storm roles are secondary in enhancing the southern crest.
Developments in resin-based composites
Authors: German Matthew J.
Published: May 2022

With the phasing down of dental amalgam use in response to the Minamata Convention, it is likely that resin-based composite restoratives will be the dental material of choice for the direct restoration of compromised dentition in the UK, at least for the foreseeable future. The current materials have a finite lifespan, with failures predominately due to either secondary caries or fracture. Consequently, there is considerable in vitro research reported each year with the intention of producing improved materials. This review describes the recent research in materials designed to have low polymerisation shrinkage and increased mechanical properties. Also described is research into materials that are either antimicrobial or are designed to release ions into the surrounding oral environment, with the aim of stimulating remineralisation of the surrounding dental tissues. It is hoped that by describing this recent research, clinicians will be able to gain some understanding of the current research that will potentially lead to new products that they can use to improve patient treatment in the future.
Which cell death modality wins the contest for photodynamic therapy of cancer?
Authors: Mishchenko Tatiana , Balalaeva Irina , Gorokhova Anastasia , Vedunova Maria , Krysko Dmitri V.
Published: May 2022

Photodynamic therapy (PDT) was discovered more than 100 years ago. Since then, many protocols and agents for PDT have been proposed for the treatment of several types of cancer. Traditionally, cell death induced by PDT was categorized into three types: apoptosis, cell death associated with autophagy, and necrosis. However, with the discovery of several other regulated cell death modalities in recent years, it has become clear that this is a rather simple understanding of the mechanisms of action of PDT. New observations revealed that cancer cells exposed to PDT can pass through various non-conventional cell death pathways, such as paraptosis, parthanatos, mitotic catastrophe, pyroptosis, necroptosis, and ferroptosis. Nowadays, immunogenic cell death (ICD) has become one of the most promising ways to eradicate tumor cells by activation of the T-cell adaptive immune response and induction of long-term immunological memory. ICD can be triggered by many anti-cancer treatment methods, including PDT. In this review, we critically discuss recent findings on the non-conventional cell death mechanisms triggered by PDT. Next, we emphasize the role and contribution of ICD in these PDT-induced non-conventional cell death modalities. Finally, we discuss the obstacles and propose several areas of research that will help to overcome these challenges and lead to the development of highly effective anti-cancer therapy based on PDT.
Counterpropagating topological and quantum Hall edge channels
Authors: Shamim Saquib , Shekhar Pragya , Beugeling Wouter , Böttcher Jan , Budewitz Andreas , Mayer Julian-Benedikt , Lunczer Lukas , Hankiewicz Ewelina M. , Buhmann Hartmut , Molenkamp Laurens W.
Published: May 2022

The survival of the quantum spin Hall edge channels in presence of an external magnetic field has been a subject of experimental and theoretical research. The inversion of Landau levels that accommodates the quantum spin Hall effect is destroyed at a critical magnetic field, and a trivial insulating gap appears in the spectrum for stronger fields. In this work, we report the absence of this transport gap in disordered two dimensional topological insulators in perpendicular magnetic fields of up to 16 T. Instead, we observe that a topological edge channel (from band inversion) coexists with a counterpropagating quantum Hall edge channel for magnetic fields at which the transition to the insulating regime is expected. For larger fields, we observe only the quantum Hall edge channel with transverse resistance close to h/e2. By tuning the disorder using different fabrication processes, we find evidence that this unexpected ν = 1 plateau originates from extended quantum Hall edge channels along a continuous network of charge puddles at the edges of the device.
Nuclear oligo hashing improves differential analysis of single-cell RNA-seq
Authors: Kim Hyeon-Jin , Booth Greg , Saunders Lauren , Srivatsan Sanjay , McFaline-Figueroa José L. , Trapnell Cole
Published: May 2022

Single-cell RNA sequencing (scRNA-seq) offers a high-resolution molecular view into complex tissues, but suffers from high levels of technical noise which frustrates efforts to compare the gene expression programs of different cell types. “Spike-in” RNA standards help control for technical variation in scRNA-seq, but using them with recently developed, ultra-scalable scRNA-seq methods based on combinatorial indexing is not feasible. Here, we describe a simple and cost-effective method for normalizing transcript counts and subtracting technical variability that improves differential expression analysis in scRNA-seq. The method affixes a ladder of synthetic single-stranded DNA oligos to each cell that appears in its RNA-seq library. With improved normalization we explore chemical perturbations with broad or highly specific effects on gene regulation, including RNA pol II elongation, histone deacetylation, and activation of the glucocorticoid receptor. Our methods reveal that inhibiting histone deacetylation prevents cells from executing their canonical program of changes following glucocorticoid stimulation.
Proteogenomic characterization of 2002 human cancers reveals pan-cancer molecular subtypes and associated pathways
Authors: Zhang Yiqun , Chen Fengju , Chandrashekar Darshan S. , Varambally Sooryanarayana , Creighton Chad J.
Published: May 2022

Mass-spectrometry-based proteomic data on human tumors—combined with corresponding multi-omics data—present opportunities for systematic and pan-cancer proteogenomic analyses. Here, we assemble a compendium dataset of proteomics data of 2002 primary tumors from 14 cancer types and 17 studies. Protein expression of genes broadly correlates with corresponding mRNA levels or copy number alterations (CNAs) across tumors, but with notable exceptions. Based on unsupervised clustering, tumors separate into 11 distinct proteome-based subtypes spanning multiple tissue-based cancer types. Two subtypes are enriched for brain tumors, one subtype associating with MYC, Wnt, and Hippo pathways and high CNA burden, and another subtype associating with metabolic pathways and low CNA burden. Somatic alteration of genes in a pathway associates with higher pathway activity as inferred by proteome or transcriptome data. A substantial fraction of cancers shows high MYC pathway activity without MYC copy gain but with mutations in genes with noncanonical roles in MYC. Our proteogenomics survey reveals the interplay between genome and proteome across tumor lineages.
Organophotoredox-catalyzed semipinacol rearrangement via radical-polar crossover
Authors: Kodo Taiga , Nagao Kazunori , Ohmiya Hirohisa
Published: May 2022

Over the past century, significant progress in semipinacol rearrangement involving 1,2-migration of α-hydroxy carbocations has been made in the areas of catalysis and total synthesis of natural products. To access the α-hydroxy carbocation intermediate, conventional acid-mediated or electrochemical approaches have been employed. However, the photochemical semipinacol rearrangement has been underdeveloped. Herein, we report the organophotoredox-catalyzed semipinacol rearrangement via radical-polar crossover (RPC). A phenothiazine-based organophotoredox catalyst facilitates the generation of an α-hydroxy non-benzylic alkyl radical followed by oxidation to the corresponding carbocation, which can be exploited to undergo the semipinacol rearrangement. As a result, the photochemical approach enables decarboxylative semipinacol rearrangement of β-hydroxycarboxylic acid derivatives and alkylative semipinacol type rearrangement of allyl alcohols with carbon electrophiles, producing α-quaternary or α-tertiary carbonyls bearing sp3-rich scaffolds.
Image registration method using representative feature detection and iterative coherent spatial mapping for infrared medical images with flat regions
Authors: Wang Hao-Jen , Lee Chia-Yen , Lai Jhih-Hao , Chang Yeun-Chung , Chen Chung-Ming
Published: May 2022

In the registration of medical images, nonrigid registration targets, images with large displacement caused by different postures of the human body, and frequent variations in image intensity due to physiological phenomena are substantial problems that make medical images less suitable for intensity-based image registration modes. These problems also greatly increase the difficulty and complexity of feature detection and matching for feature-based image registration modes. This research introduces an automatic image registration algorithm for infrared medical images that offers the following benefits: effective detection of feature points in flat regions (cold patterns) that appear due to changes in the human body’s thermal patterns, improved mismatch removal through coherent spatial mapping for improved feature point matching, and large-displacement optical flow for optimal transformation. This method was compared with various classical gold standard image registration methods to evaluate its performance. The models were compared for the three key steps of the registration process—feature detection, feature point matching, and image transformation—and the results are presented visually and quantitatively. The results demonstrate that the proposed method outperforms existing methods in all tasks, including in terms of the features detected, uniformity of feature points, matching accuracy, and control point sparsity, and achieves optimal image transformation. The performance of the proposed method with four common image types was also evaluated, and the results verify that the proposed method has a high degree of stability and can effectively register medical images under a variety of conditions.
Differential effects of stress-related and stress-unrelated humor in remitted depression
Authors: Braniecka Anna , Wołkowicz Iwona , Orylska Anna , Antosik-Wójcińska Anna Z. , Chrzczonowicz-Stępień Agnieszka , Bolek Ewelina
Published: May 2022

Enhancing emotion regulation among previously depressed people is crucial for improving their resilience and reducing relapse. Therefore, emphasis is placed on determining effective regulation strategies, particularly those that, besides down-regulating negative emotions, also up-regulate positive emotions. One promising strategy, with great potential in both these respects, is humor. It is unclear, however, what type of humor is most adaptive in remitted depression. This study compared two distinct humor-based strategies: stress-related humor and stress-unrelated humor. Outpatients with remitted depression (N = 94) participated in a randomized experiment evoking personal stress and the subsequent application of stress-related humor, stress-unrelated humor, or a non-humorous regulation. They repeatedly reported positive and negative emotions (at four time points) and experienced distress (at three time points). There were also assessments of selective attention, subsequent performance, effort, and intrusive thoughts. Unlike non-humorous regulation, humor-based strategies had adaptive consequences, both immediately and after a delay; however, stress-unrelated humor was most beneficial and was the only effective strategy when attention deficits were present. Humor, especially if unrelated to stressors, might broaden the repertoire of powerful emotion regulation strategies in remitted depression. Humorous focusing on distress can be detrimental for patients with attention impairment.

Clinical trial registration: The study was registered under the number ISRCTN86314628 (20/09/2021).
Integrated computational analysis reveals HOX genes cluster as oncogenic drivers in head and neck squamous cell carcinoma
Authors: Shenoy U Sangeetha , Morgan Richard , Hunter Keith , Kabekkodu Shama Prasada , Radhakrishnan Raghu
Published: May 2022

Alterations in homeobox (HOX) gene expression are involved in the progression of several cancer types including head and neck squamous cell carcinoma (HNSCC). However, regulation of the entire HOX cluster in the pathophysiology of HNSCC is still elusive. By using different comprehensive databases, we have identified the significance of differentially expressed HOX genes (DEHGs) in stage stratification and HPV status in the cancer genome atlas (TCGA)-HNSCC datasets. The genetic and epigenetic alterations, druggable genes, their associated functional pathways and their possible association with cancer hallmarks were identified. We have performed extensive analysis to identify the target genes of DEHGs driving HNSCC. The differentially expressed HOX cluster-embedded microRNAs (DEHMs) in HNSCC and their association with HOX-target genes were evaluated to construct a regulatory network of the HOX cluster in HNSCC. Our analysis identified sixteen DEHGs in HNSCC and determined their importance in stage stratification and HPV infection. We found a total of 55 HNSCC driver genes that were identified as targets of DEHGs. The involvement of DEHGs and their targets in cancer-associated signaling mechanisms have confirmed their role in pathophysiology. Further, we found that their oncogenic nature could be targeted by using the novel and approved anti-neoplastic drugs in HNSCC. Construction of the regulatory network depicted the interaction between DEHGs, DEHMs and their targets genes in HNSCC. Hence, aberrantly expressed HOX cluster genes function in a coordinated manner to drive HNSCC. It could provide a broad perspective to carry out the experimental investigation, to understand the underlying oncogenic mechanism and allow the discovery of new clinical biomarkers for HNSCC.
Validation of quantitative fatty acid signature analysis for estimating the diet composition of free-ranging killer whales
Authors: Remili Anaïs , Dietz Rune , Sonne Christian , Iverson Sara J. , Roy Denis , Rosing-Asvid Aqqalu , Land-Miller Haley , Pedersen Adam F. , McKinney Melissa A.
Published: May 2022

Accurate diet estimates are necessary to assess trophic interactions and food web dynamics in ecosystems, particularly for apex predators like cetaceans, which can regulate entire food webs. Quantitative fatty acid analysis (QFASA) has been used to estimate the diets of marine predators in the last decade but has yet to be implemented on free-ranging cetaceans, from which typically only biopsy samples containing outer blubber are available, due to a lack of empirically determined calibration coefficients (CCs) that account for fatty acid (FA) metabolism. Here, we develop and validate QFASA for killer whales using full blubber from managed-care and free-ranging individuals. First, we compute full, inner, and outer blubber CCs from the FA signatures across the blubber layers of managed-care killer whales and their long-term diet items. We then run cross-validating simulations on the managed-care individuals to evaluate the accuracy of diet estimates by comparing full-depth and depth-specific estimates to true diets. Finally, we apply these approaches to subsistence-harvested killer whales from Greenland to test the utility of the method for free-ranging killer whales, particularly for the outer blubber. Accurate diet estimates for the managed-care killer whales were only achieved using killer whale-specific and blubber-layer-specific CCs. Modeled diets for the Greenlandic killer whales largely consisted of seals (75.9 ± 4.7%) and/or fish (20.4 ± 2.4%), mainly mackerel, which was consistent with stomach content data and limited literature on this population. Given the remote habitats and below surface feeding of most cetaceans, this newly developed cetacean-specific QFASA method, which can be applied to outer-layer biopsies, offers promise to provide a significant new understanding of diet dynamics of free-ranging odontocetes and perhaps other cetacean species throughout the world’s oceans.
Ultrahigh strength ductile microalloyed steel with a very low yield ratio developed by quenching and partitioning heat treatment
Authors: Fida Hassan S. , AlWadei H.
Published: May 2022

In this study, a microalloyed low carbon steel was subjected to quenching and partitioning (Q&P) heat treatment processes. The primary ferrite-pearlite microstructure of the steel was transformed into a bainitic microstructure containing interlath and sporadic blocks of retained austenite. The applied heat treatment process partitioned the carbon into the retained austenite to a weight percentage of 0.136. The microalloyed low-carbon steel acquired a continuous yield with high yield strength, a gigapascal level of ultimate tensile strength (i.e., ~ 1.1 GPa), and a very low yield ratio (i.e., 0.55) while retaining reasonable ductility and toughness when compared to the preheat-treated values.
Detecting sleep outside the clinic using wearable heart rate devices
Authors: Perez-Pozuelo Ignacio , Posa Marius , Spathis Dimitris , Westgate Kate , Wareham Nicholas , Mascolo Cecilia , Brage Søren , Palotti Joao
Published: May 2022

The adoption of multisensor wearables presents the opportunity of longitudinal monitoring of sleep in large populations. Personalized yet device-agnostic algorithms can sidestep laborious human annotations and objectify cross-cohort comparisons. We developed and tested a heart rate-based algorithm that captures inter- and intra-individual sleep differences in free-living conditions and does not require human input. We evaluated it on four study cohorts using different research- and consumer-grade devices for over 2000 nights. Recording periods included both 24 h free-living and conventional lab-based night-only data. We compared our optimized method against polysomnography, sleep diaries and sleep periods produced through a state-of-the-art acceleration based method. Against sleep diaries, the algorithm yielded a mean squared error of 0.04–0.06 and a total sleep time (TST) deviation of $$-$$
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2.70 (± 5.74) and 12.80 (± 3.89) minutes, respectively. When evaluated with PSG lab studies, the MSE ranged between 0.06 and 0.11 yielding a time deviation between $$-$$
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29.07 and $$-$$
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55.04 minutes. These results showcase the value of this open-source, device-agnostic algorithm for the reliable inference of sleep in free-living conditions and in the absence of annotations.
Effect of the stacking order, annealing temperature and atmosphere on crystal phase and optical properties of Cu2SnS3
Authors: Zaki M. Y. , Sava F. , Simandan I. D. , Buruiana A. T. , Mihai C. , Velea A. , Galca A. C.
Published: May 2022

Cu2SnS3 (CTS) is emerging as a promising absorber for the next generation thin film solar cells (TFSC) due to its excellent optical and electronic properties, earth-abundance and eco-friendly elemental composition. In addition, CTS can be used as precursor films for the Cu2ZnSnS4 (CZTS) synthesis. The optical properties of CTS are influenced by stoichiometry, crystalline structure, secondary phases and crystallite size. Routes for obtaining CTS films with optimized properties for TFSC are still being sought. Here, the CTS thin films synthesized by magnetron sputtering on soda lime glass (SLG) using Cu and SnS2 targets in two different stacks, were studied. The SLG\Cu\SnS2 and SLG\SnS2\Cu stacks were annealed in S and Sn + S atmospheres, at various temperatures. Both stacks show a polymorphic structure, and higher annealing temperatures favor the monoclinic CTS phase formation. Morphology is influenced by the stacking order since a SnS2 top layer generates several voids on the surface due to the evaporation of SnS, while a Cu top layer provides uniform and void-free surfaces. The films in the copper-capped stack annealed under Sn + S atmosphere have the best structural, morphological, compositional and optical properties, with tunable band gaps between 1.18 and 1.37 eV. Remarkably, secondary phases are present only in a very low percent (< 3.5%) in samples annealed at higher temperatures. This new synthesis strategy opens the way for obtaining CTS thin films for solar cell applications, that can be used also as intermediary stage for CZTS synthesis.
The use of high-affinity polyhistidine binders as masking probes for the selection of an NDM-1 specific aptamer
Authors: Sabrowski Wiebke , Dreymann Nico , Möller Anja , Czepluch Denise , Albani Patricia P. , Theodoridis Dimitrios , Menger Marcus M.
Published: May 2022

The emergence of carbapenemase-producing multi-drug resistant Enterobacteriaceae poses a dramatic, world-wide health risk. Limited treatment options and a lack of easy-to-use methods for the detection of infections with multi-drug resistant bacteria leave the health-care system with a fast-growing challenge. Aptamers are single stranded DNA or RNA molecules that bind to their targets with high affinity and specificity and can therefore serve as outstanding detection probes. However, an effective aptamer selection process is often hampered by non-specific binding. When selections are carried out against recombinant proteins, purification tags (e.g. polyhistidine) serve as attractive side targets, which may impede protein target binding. In this study, aptamer selection was carried out against N-terminally hexa-histidine tagged New Delhi metallo-ß-lactamase 1. After 14 selection rounds binding to polyhistidine was detected rather than to New Delhi metallo-ß-lactamase 1. Hence, the selection strategy was changed. As one aptamer candidate showed remarkable binding affinity to polyhistidine, it was used as a masking probe and selection was restarted from selection round 10. Finally, after three consecutive selection rounds, an aptamer with specific binding properties to New Delhi metallo-ß-lactamase 1 was identified. This aptamer may serve as a much-needed detection probe for New Delhi metallo-ß-lactamase 1 expressing Enterobacteriaceae.
Structure-based assessment and druggability classification of protein–protein interaction sites
Authors: Alzyoud Lara , Bryce Richard A. , Al Sorkhy Mohammad , Atatreh Noor , Ghattas Mohammad A.
Published: May 2022

The featureless interface formed by protein–protein interactions (PPIs) is notorious for being considered a difficult and poorly druggable target. However, recent advances have shown PPIs to be druggable, with the discovery of potent inhibitors and stabilizers, some of which are currently being clinically tested and approved for medical use. In this study, we assess the druggability of 12 commonly targeted PPIs using the computational tool, SiteMap. After evaluating 320 crystal structures, we find that the PPI binding sites have a wide range of druggability scores. This can be attributed to the unique structural and physiochemical features that influence their ligand binding and concomitantly, their druggability predictions. We then use these features to propose a specific classification system suitable for assessing PPI targets based on their druggability scores and measured binding-affinity. Interestingly, this system was able to distinguish between different PPIs and correctly categorize them into four classes (i.e. very druggable, druggable, moderately druggable, and difficult). We also studied the effects of protein flexibility on the computed druggability scores and found that protein conformational changes accompanying ligand binding in ligand-bound structures result in higher protein druggability scores due to more favorable structural features. Finally, the drug-likeness of many published PPI inhibitors was studied where it was found that the vast majority of the 221 ligands considered here, including orally tested/marketed drugs, violate the currently acceptable limits of compound size and hydrophobicity parameters. This outcome, combined with the lack of correlation observed between druggability and drug-likeness, reinforces the need to redefine drug-likeness for PPI drugs. This work proposes a PPI-specific classification scheme that will assist researchers in assessing the druggability and identifying inhibitors of the PPI interface.
Risk factors associated with preterm birth after IVF/ICSI
Authors: Li Jian , Shen Jinhua , Zhang Xiaoli , Peng Yangqin , Zhang Qin , Hu Liang , Reichetzeder Christoph , Zeng Suimin , Li Jing , Tian Mei , Gong Fei , Lin Ge , Hocher Berthold
Published: May 2022

In vitro fertilization/intracytoplasmic sperm injection (IVF/ICSI) is associated with an increased risk of preterm (33rd–37th gestational week) and early preterm birth (20th–32nd gestational week). The underlying general and procedure related risk factors are not well understood so far. 4328 infertile women undergoing IVF/ICSI were entered into this study. The study population was divided into three groups: (a) early preterm birth group (n = 66), (b) preterm birth group (n = 675) and (c) full-term birth group (n = 3653). Odds for preterm birth were calculated by stepwise multivariate logistic regression analysis. We identified seven independent risk factors for preterm birth and four independent risk factors for early preterm birth. Older (> 39) or younger (< 25) maternal age (OR: 1.504, 95% CI 1.108–2.042, P = 0.009; OR: 2.125, 95% CI 1.049–4.304, P = 0.036, respectively), multiple pregnancy (OR: 9.780, 95% CI 8.014–11.935, P < 0.001; OR: 8.588, 95% CI 4.866–15.157, P < 0.001, respectively), placenta previa (OR: 14.954, 95% CI 8.053–27.767, P < 0.001; OR: 16.479, 95% CI 4.381–61.976, P < 0.001, respectively), and embryo reduction (OR: 3.547, 95% CI 1.736–7.249, P = 0.001; OR: 7.145, 95% CI 1.990–25.663, P = 0.003, respectively) were associated with preterm birth and early preterm birth, whereas gestational hypertension (OR: 2.494, 95% CI 1.770–3.514, P < 0.001), elevated triglycerides (OR: 1.120, 95% CI 1.011–1.240, P = 0.030) and shorter activated partial thromboplastin time (OR: 0.967, 95% CI 0.949–0.985, P < 0.001) were associated only with preterm birth. In conclusion, preterm and early preterm birth risk factors in patients undergoing assisted IVF/ICSI are in general similar to those in natural pregnancy. The lack of some associations in the early preterm group was most likely due to the lower number of early preterm birth cases. Only embryo reduction represents an IVF/ICSI specific risk factor.
Influence of wafer quality on chip size-dependent efficiency variation in blue and green micro light-emitting diodes
Authors: Woo Kie Young , Song Hyun Gyu , Lee Kwanjae , Sim Young Chul , Cho Yong-Hoon
Published: May 2022

We propose a key factor associated with both surface recombination velocity and radiative efficiency of an LED to estimate its chip size-dependent radiative efficiencies. The validity of the suggested factor is verified through experimental comparison between various LED wafers. Efficiencies of micro-LEDs from a blue and two green LED wafers are examined by temperature-dependent photoluminescence experiments. Surface recombination velocities are extracted from chip size dependent time-resolved PL results. Possible explanations on the reason why two green wafers show different properties are also given. With the suggested factor, we can provide more accurate prediction on the chip size-dependent efficiency of an LED wafer.
A MXene-derived redox homeostasis regulator perturbs the Nrf2 antioxidant program for reinforced sonodynamic therapy
Authors: Wang Huan , Liu Xinchen , Yan Xiangyu , Fan Jiawen , Li Daowei , Ren Jinsong , Qu Xiaogang
Published: May 2022

A redox homeostasis regulator has been developed as a high-efficacy sonosensitizer to efficiently generate reactive oxygen species upon ultrasound irradiation and simultaneously hinder the Nrf2 antioxidant program for enhanced sonodynamic therapy.
Pt-Modified MoO3 catalyst for the electrochemically selective CO hydrogenation of cinnamaldehyde
Authors: Wang Jialu , Jin Meng , Sun Yiyang , Zhang Haimin
Published: May 2022

Pt-Modified MoO3 supported on active carbon efficiently catalyzed CAL to COL under electrocatalysis, and the interfacial interaction is favorable for the selective hydrogenation of the CAL CO bond.
Thermosalience coupled to abrupt spin crossover with dynamic ligand motion in an iron(ii) molecular crystal
Authors: Hagiwara Hiroaki , Konomura Souta
Published: May 2022

Thermally induced dynamic ligand motion of a newly synthesized iron(ii) molecular crystal induces unusual thermosalient effects coupled to spin crossover and a symmetry change.
Nitrogen-doped carbon encapsulating a RuCo heterostructure for enhanced electrocatalytic overall water splitting
Authors: Xu Chen , Yang Xiaodong , Wen Xin , Wang Yangyang , Sun Yiqiang , Xu Bo , Li Cuncheng
Published: May 2022

The kinetically sluggish electrochemical water splitting reaction still faces great challenges, and the rational design of excellent electrocatalysts is the key to solving the problem.
A theoretical study on spontaneous dipole orientation in ice structures
Authors: Hashemi S. Rasoul , McCoustra Martin R. S. , Fraser Helen J. , Nyman Gunnar
Published: May 2022

The calculated field becomes smaller as the substrate temperature rises and finally falls to zero at Ts ≥ 110 K.
Growth and characterization of melem hydrate crystals with a hydrogen-bonded heptazine framework
Authors: Dai Tomonori , Kiuchi Hiroki , Minamide Hiroki , Miyake Yuto , Inoki Hiroya , Sonoda Yoriko , Tsutsumi Jun'ya , Kanai Kaname
Published: May 2022

Melem hydrates, which have complex crystal structures due to the intricate hydrogen-bonding network of water and melem, exhibit delayed fluorescence with a long lifetime and very high photoluminescence quantum yields.
Formation of a two-dimensional oxide via oxidation of a layered material
Authors: Camilli Luca , Capista Daniele , Tomellini Massimo , Sun Jianbo , Zeller Patrick , Amati Matteo , Gregoratti Luca , Lozzi Luca , Passacantando Maurizio
Published: May 2022

Oxidation mechanism and kinetics of the layered model system GeAs.
Exploring the Zn-regulated function in Co–Zn catalysts for efficient hydrogenation of ethyl levulinate to γ-valerolactone
Authors: Chu Jie , Fan Yafei , Sun Lu , Zhuang Changfu , Li Yunxian , Zou Xiaoqin , Min Chungang , Liu Xiaoteng , Wang Ying , Zhu Guangshan
Published: May 2022

A series of CoZn catalysts supported on N-doped porous carbon (CoxZny@NPC-T) prepared at different calcination temperatures are studied for catalytic hydrogenation of biomass-based ethyl levulinate to γ-valerolactone, in which Zn is introduced as a regulator.
Mechanism of Ser-Ala-Gly-Pro-Ala-Phe treatment with a pulsed electric field to improve ethanol-induced gastric mucosa injury in mice
Authors: Sun Liangzi , Li Mengqi , Zhang Shuyu , Bao Zhijie , Lin Songyi
Published: May 2022

PEF-treated egg white peptide SAGPAF ameliorated gastric mucosal injury through the MAPK and NF-κB signaling pathways. This study for the first time demonstrated that PEF-treated egg white peptide SAGPAF had an anti-inflammatory effect.
Selective electrochemical oxidation of tetrahydroquinolines to 3,4-dihydroquinolones
Authors: Tan Yu-Fang , Long Chao-Jiu , Guan Zhi , He Yan-Hong
Published: May 2022

A method was developed for the electrochemical oxidation of tetrahydroquinolines to 3,4-dihydroquinolones using O2 as the oxygen source, TEMPO as the redox mediator, and NaI as not only the electrolyte but also the redox mediator.
Structure-function analysis of the AMPK activator SC4 and identification of a potent pan AMPK activator
Authors: Ovens Ashley J. , Gee Yi Sing , Ling Naomi X.Y. , Yu Dingyi , Hardee Justin P. , Chung Jin D. , Ngoei Kevin R.W. , Waters Nicholas J. , Hoffman Nolan J. , Scott John W. , Loh Kim , Spengler Katrin , Heller Regine , Parker Michael W. , Lynch Gordon S. , Huang Fei , Galic Sandra , Kemp Bruce E. , Baell Jonathan B. , Oakhill Jonathan S. , Langendorf Christopher G.
Published: May 2022

The AMP-activated protein kinase (AMPK) αβγ heterotrimer is a primary cellular energy sensor and central regulator of energy homeostasis. Activating skeletal muscle AMPK with small molecule drugs improves glucose uptake and provides an opportunity for new strategies to treat type 2 diabetes and insulin resistance, with recent genetic and pharmacological studies indicating the α2β2γ1 isoform combination as the heterotrimer complex primarily responsible. With the goal of developing α2β2-specific activators, here we perform structure/function analysis of the 2-hydroxybiphenyl group of SC4, an activator with tendency for α2-selectivity that is also capable of potently activating β2 complexes. Substitution of the LHS 2-hydroxyphenyl group with polar-substituted cyclohexene-based probes resulted in two AMPK agonists, MSG010 and MSG011, which did not display α2-selectivity when screened against a panel of AMPK complexes. By radiolabel kinase assay, MSG010 and MSG011 activated α2β2γ1 AMPK with one order of magnitude greater potency than the pan AMPK activator MK-8722. A crystal structure of MSG011 complexed to AMPK α2β1γ1 revealed a similar binding mode to SC4 and the potential importance of an interaction between the SC4 2-hydroxyl group and α2-Lys31 for directing α2-selectivity. MSG011 induced robust AMPK signalling in mouse primary hepatocytes and commonly used cell lines, and in most cases this occurred in the absence of changes in phosphorylation of the kinase activation loop residue α-Thr172, a classical marker of AMP-induced AMPK activity. These findings will guide future design of α2β2-selective AMPK activators, that we hypothesise may avoid off-target complications associated with indiscriminate activation of AMPK throughout the body.
Thermal evaluation optimization analysis for non‐rated load oil‐natural air‐natural transformer with auxiliary cooling equipment
Authors: Zhang Hao , Liu Gang , Lin Biren , Deng Honglei , Li Yingguang , Wang Pengyu
Published: May 2022

Obtaining an accurate hot‐spot temperature of oil‐natural air‐natural (ONAN) transformer is important for evaluating its operation status and load capacity. To meet the overload requirement, the cooling fan is usually added to the operating ONAN transformer as the auxiliary cooling equipment. However, the hot‐spot temperature evaluation methods in this case lacked discussion currently. To address this issue, an improved hot‐spot temperature evaluation method for the ONAN transformer considering the thermal resistance on the air side of radiator was proposed in this paper. Subsequently, the calculation method for the key parameter of the improved method (the convective heat transfer coefficient on the air side of radiator) was conducted. The accuracy and superiority of the improved method compared with the IEEE loading guides were verified by the manufacturer's software. Finally, the maximum steady‐state load of the ONAN transformer with cooling fan was achieved by the improved method. The results indicate that for the case of non‐rated load, the improved method can provide a more accurate thermal evaluation of ONAN transformer under different cooling modes than the IEEE loading guides. The method proposed in this paper can provide a reference for selecting the cooling fan parameters and formulating the load control strategy of the ONAN transformer.
Experimental assessment and validation of inertial behaviour of virtual synchronous machines
Authors: Khan Md Asif Uddin , Hong Qiteng , Liu Di , Egea‐Àlvarez Agusti , Avras Andreas , Dyśko Adam , Booth Campbell , Rostom Djaved
Published: May 2022

Increasing integration of converter‐interfaced renewable generation has led to significant operational challenges for power systems. Such challenges are mainly caused by the different capabilities and dynamic responses of the converters compared with synchronous machines, for example, converters do not naturally provide inertia to the system. Virtual Synchronous Machine (VSM) is considered as a promising solution to address the challenges associated with reduced system inertia via the provision of emulated inertial response to support the operation of converter‐dominated power systems. However, it has been observed that the dynamic behaviour of the VSM could differ significantly from that of a Synchronous Condenser (SC) and a Synchronous Generator (SG) in terms of inertial response provision, even when the VSM is configured with the same inertia constant. Furthermore, effective practical methods for evaluating the damping performance of VSMs are not presently available. To gain a better understanding and achieve a more accurate assessment of the dynamic inertial and damping performance of VSMs, this paper presents an experimental methodology for systematic evaluation of the dynamic response of the VSM in the frequency domain using the Network Frequency Perturbation (NFP) method. Experimental design and implementation of the NFP method are presented to assess VSM system's equivalent inertia and damping constants, where the VSM system under test can be treated as a black box without any knowledge of internal settings and control design. Case studies are conducted, where the proposed experimental design has been applied for testing and assessing the inertial and damping constants of a physical 246 kVA VSM prototype driven by a Battery Energy Storage System with comparison of the SC and SG with equivalent inertia constant. Power‐Hardware‐in‐the‐Loop (PHiL) testing is also conducted to demonstrate the VSM's inertia performance. The studies demonstrate that the developed experimental approach based on NFP method provides a valuable tool for network operators and manufacturers for evaluating the inertial and damping performance.