bluuebunny/crossref_metadata_2025 huggingface dataset:
A silylene-stabilized ditin(0) complex and its conversion to methylditin cation and distannavinylidene
Authors: Du Shaozhi , Cao Fanshu , Chen Xi , Rong Hua , Song Haibin , Mo Zhenbo
Published: November 2023

Due to their intrinsic high reactivity, isolation of tin(0) complexes remains challenging. Herein, we report the synthesis of a silylene-stabilized ditin(0) complex (2) by reduction of a silylene-supported dibromostannylene (1) with 1 equivalent of magnesium (I) dimer in toluene. The structure of 2 was established by single crystal X-ray diffraction analysis. Density Functional Theory calculations revealed that complex 2 bears a Sn=Sn double bond and one lone pair of electrons on each of the Sn(0) atoms. Remarkably, complex 2 is readily methylated to give a mixed-valent methylditin cation (4), which undergoes topomerization in solution though a reversible 1,2-Me migration along a Sn=Sn bond. Computational studies showed that the three-coordinate Sn atom in 4 is the dominant electrophilic center, and allows for facile reaction with KHBBus3 furnishing an unprecedented N-heterocyclic silylenes-stabilized distannavinylidene (5). The synthesis of 2, 4 and 5 demonstrates the exceptional ability of N-heterocyclic silylenes to stabilize low valent tin complexes.
A tradeoff between enterovirus A71 particle stability and cell entry
Authors: Catching Adam , Te Yeh Ming , Bianco Simone , Capponi Sara , Andino Raul
Published: November 2023

A central role of viral capsids is to protect the viral genome from the harsh extracellular environment while facilitating initiation of infection when the virus encounters a target cell. Viruses are thought to have evolved an optimal equilibrium between particle stability and efficiency of cell entry. In this study, we genetically perturb this equilibrium in a non-enveloped virus, enterovirus A71 to determine its structural basis. We isolate a single-point mutation variant with increased particle thermotolerance and decreased efficiency of cell entry. Using cryo-electron microscopy and molecular dynamics simulations, we determine that the thermostable native particles have acquired an expanded conformation that results in a significant increase in protein dynamics. Examining the intermediate states of the thermostable variant reveals a potential pathway for uncoating. We propose a sequential release of the lipid pocket factor, followed by internal VP4 and ultimately the viral RNA.
Economic valuation of temperature-related mortality attributed to urban heat islands in European cities
Authors: Huang Wan Ting Katty , Masselot Pierre , Bou-Zeid Elie , Fatichi Simone , Paschalis Athanasios , Sun Ting , Gasparrini Antonio , Manoli Gabriele
Published: November 2023

As the climate warms, increasing heat-related health risks are expected, and can be exacerbated by the urban heat island (UHI) effect. UHIs can also offer protection against cold weather, but a clear quantification of their impacts on human health across diverse cities and seasons is still being explored. Here we provide a 500 m resolution assessment of mortality risks associated with UHIs for 85 European cities in 2015-2017. Acute impacts are found during heat extremes, with a 45% median increase in mortality risk associated with UHI, compared to a 7% decrease during cold extremes. However, protracted cold seasons result in greater integrated protective effects. On average, UHI-induced heat-/cold-related mortality is associated with economic impacts of €192/€ − 314 per adult urban inhabitant per year in Europe, comparable to air pollution and transit costs. These findings urge strategies aimed at designing healthier cities to consider the seasonality of UHI impacts, and to account for social costs, their controlling factors, and intra-urban variability.
Multi-omics for studying and understanding polar life
Authors: Clark M. S. , Hoffman J. I. , Peck L. S. , Bargelloni L. , Gande D. , Havermans C. , Meyer B. , Patarnello T. , Phillips T. , Stoof-Leichsenring K. R. , Vendrami D. L. J. , Beck A. , Collins G. , Friedrich M. W. , Halanych K. M. , Masello J. F. , Nagel R. , Norén K. , Printzen C. , Ruiz M. B. , Wohlrab S. , Becker B. , Dumack K. , Ghaderiardakani F. , Glaser K. , Heesch S. , Held C. , John U. , Karsten U. , Kempf S. , Lucassen M. , Paijmans A. , Schimani K. , Wallberg A. , Wunder L. C. , Mock T.
Published: November 2023

Polar ecosystems are experiencing amongst the most rapid rates of regional warming on Earth. Here, we discuss ‘omics’ approaches to investigate polar biodiversity, including the current state of the art, future perspectives and recommendations. We propose a community road map to generate and more fully exploit multi-omics data from polar organisms. These data are needed for the comprehensive evaluation of polar biodiversity and to reveal how life evolved and adapted to permanently cold environments with extreme seasonality. We argue that concerted action is required to mitigate the impact of warming on polar ecosystems via conservation efforts, to sustainably manage these unique habitats and their ecosystem services, and for the sustainable bioprospecting of novel genes and compounds for societal gain.
The transcriptional and phenotypic characteristics that define alveolar macrophage subsets in acute hypoxemic respiratory failure
Authors: Morrell Eric D. , Holton Sarah E. , Lawrance Matthew , Orlov Marika , Franklin Zoie , Mitchem Mallorie A. , DeBerg Hannah , Gersuk Vivian H. , Garay Ashley , Barnes Elizabeth , Liu Ted , Peltan Ithan D. , Rogers Angela , Ziegler Steven , Wurfel Mark M. , Mikacenic Carmen
Published: November 2023

The transcriptional and phenotypic characteristics that define alveolar monocyte and macrophage subsets in acute hypoxemic respiratory failure (AHRF) are poorly understood. Here, we apply CITE-seq (single-cell RNA-sequencing and cell-surface protein quantification) to bronchoalveolar lavage and blood specimens longitudinally collected from participants with AHRF to identify alveolar myeloid subsets, and then validate their identity in an external cohort using flow cytometry. We identify alveolar myeloid subsets with transcriptional profiles that differ from other lung diseases as well as several subsets with similar transcriptional profiles as reported in healthy participants (Metallothionein) or patients with COVID-19 (CD163/LGMN). We use information from CITE-seq to determine cell-surface proteins that distinguish transcriptional subsets (CD14, CD163, CD123, CD71, CD48, CD86 and CD44). In the external cohort, we find a higher proportion of CD163/LGMN alveolar macrophages are associated with mortality in AHRF. We report a parsimonious set of cell-surface proteins that distinguish alveolar myeloid subsets using scalable approaches that can be applied to clinical cohorts.
The environmentally-regulated interplay between local three-dimensional chromatin organisation and transcription of proVWX in E. coli
Authors: Rashid Fatema-Zahra M. , Crémazy Frédéric G. E. , Hofmann Andreas , Forrest David , Grainger David C. , Heermann Dieter W. , Dame Remus T.
Published: November 2023

Nucleoid associated proteins (NAPs) maintain the architecture of bacterial chromosomes and regulate gene expression. Thus, their role as transcription factors may involve three-dimensional chromosome re-organisation. While this model is supported by in vitro studies, direct in vivo evidence is lacking. Here, we use RT-qPCR and 3C-qPCR to study the transcriptional and architectural profiles of the H-NS (histone-like nucleoid structuring protein)-regulated, osmoresponsive proVWX operon of Escherichia coli at different osmolarities and provide in vivo evidence for transcription regulation by NAP-mediated chromosome re-modelling in bacteria. By consolidating our in vivo investigations with earlier in vitro and in silico studies that provide mechanistic details of how H-NS re-models DNA in response to osmolarity, we report that activation of proVWX in response to a hyperosmotic shock involves the destabilization of H-NS-mediated bridges anchored between the proVWX downstream and upstream regulatory elements (DRE and URE), and between the DRE and ygaY that lies immediately downstream of proVWX. The re-establishment of these bridges upon adaptation to hyperosmolarity represses the operon. Our results also reveal additional structural features associated with changes in proVWX transcript levels such as the decompaction of local chromatin upstream of the operon, highlighting that further complexity underlies the regulation of this model operon. H-NS and H-NS-like proteins are wide-spread amongst bacteria, suggesting that chromosome re-modelling may be a typical feature of transcriptional control in bacteria.
Atomic-scale probing of short-range order and its impact on electrochemical properties in cation-disordered oxide cathodes
Authors: Li Linze , Ouyang Bin , Lun Zhengyan , Huo Haoyan , Chen Dongchang , Yue Yuan , Ophus Colin , Tong Wei , Chen Guoying , Ceder Gerbrand , Wang Chongmin
Published: November 2023

Chemical short-range-order has been widely noticed to dictate the electrochemical properties of Li-excess cation-disordered rocksalt oxides, a class of cathode based on earth abundant elements for next-generation high-energy-density batteries. Existence of short-range-order is normally evidenced by a diffused intensity pattern in reciprocal space, however, derivation of local atomic arrangements of short-range-order in real space is hardly possible. Here, by a combination of aberration-corrected scanning transmission electron microscopy, electron diffraction, and cluster-expansion Monte Carlo simulations, we reveal the short-range-order is a convolution of three basic types: tetrahedron, octahedron, and cube. We discover that short-range-order directly correlates with Li percolation channels, which correspondingly affects Li transport behavior. We further demonstrate that short-range-order can be effectively manipulated by anion doping or post-synthesis thermal treatment, creating new avenues for tailoring the electrochemical properties. Our results provide fundamental insights for decoding the complex relationship between local chemical ordering and properties of crystalline compounds.
Construction of ultrasonically treated collagen/silk fibroin composite scaffolds to induce cartilage regeneration
Authors: Yu Shunan , Shu Xiong , Chen Lei , Wang Chao , Wang Xinyu , Jing Jinzhu , Yan Guoqiang , Zhang Yanzhuo , Wu Chengai
Published: November 2023

A novel tissue-specific functional tissue engineering scaffold for cartilage repair should have a three-dimensional structure, good biosafety and biological activity, and should be able to promote cartilage tissue regeneration. This study aimed to determine the effect of ultrasound-treated collagen/silk fibroin (Col/SF) composite scaffolds with good mechanical properties and high biological activity on cartilage repair. The characteristics of the scaffolds with different Col/SF ratios (7:3, 8:2, and 9:1) were determined by scanning electron microscopy, Fourier-transform infrared spectroscopy, and porosity, water absorption, and compression tests. In vitro evaluations revealed the biocompatibility of the Col/SF scaffolds. Results suggested that the optimal ratio of Col/SF composite scaffolds was 7:3. The Col/SF scaffolds induced adipose-derived stem cells to undergo chondrogenic differentiation under chondrogenic culture conditions. The efficiency of Col/SF scaffolds for cartilage regeneration applications was further evaluated using an in vivo model of full-thickness articular cartilage defects in New Zealand rabbits. The Col/SF scaffolds effectively promoted osteochondral regeneration as evidenced by macroscopic, histological, and immunohistochemical evaluation. The study demonstrates that ultrasound-treated Col/SF scaffolds show great potential for repairing cartilage defects.
The assessment of atlantoaxial joint involvement in patients with rheumatoid arthritis, results from an observational “real-life” study
Authors: Di Muzio Claudia , Conforti Alessandro , Bruno Federico , Currado Damiano , Berardicurti Onorina , Navarini Luca , Pavlych Viktoriya , Di Cola Ilenia , Biaggi Alice , Di Donato Stefano , Marino Annalisa , Lorusso Sebastiano , Ursini Francesco , Barile Antonio , Masciocchi Carlo , Cipriani Paola , Giacomelli Roberto , Ruscitti Piero
Published: November 2023

Atlantoaxial joint is a possible affected site during rheumatoid arthritis (RA) and, in this work, we evaluated its occurrence and associated characteristics in a “real-life” cohort. By a medical records review study of RA patients longitudinally followed-up, the occurrence of severe atlantoaxial joint involvement was estimated (incidence proportion and incidence rate per 1000 person-years at risk). Regression analyses were also exploited to evaluate possible associated factors. Based on these findings, a prospective recruitment was performed to build a descriptive cross-sectional study in evaluating a subclinical atlantoaxial joint involvement in patients with the same clinical characteristics. Retrospectively, 717 patients (female 56.6%, age 64.7 ± 12.3 years) were studied. The incidence proportion of severe atlantoaxial joint involvement was 2.1% [1.5–2.5], occurring in 15 out of 717 patients, and identified by both MRI and CT scan. Considering over 3091 person-years, an incidence rate of 5.2 × 1000 [2.9–8.3] person-years was estimated. Regression analyses suggested that male gender, a longer disease duration, ACPA positivity and extra-articular manifestations resulted to be significantly associated with a severe atlantoaxial joint involvement. Given these findings, 30 asymptomatic patients were selected according to these clinical characteristics and underwent MRI of cervical spine. To date, almost 50% of these asymptomatic patients showed a subclinical atlantoaxial joint involvement. The occurrence of the severe atlantoaxial joint involvement in RA patients was estimated in a “real-life” setting. Male gender, ACPA positivity, long disease duration, and extra-articular manifestations could be associated with the severe atlantoaxial joint involvement in RA. MRI could provide a useful clinical tool to early evaluate the atlantoaxial joint involvement in RA, also in asymptomatic patients.
Volatile aroma and physicochemical characteristics of freeze-dried coconut water using different encapsulating agents
Authors: Tanongkankit Yardfon , Eadmusik Sunee , Detchewa Pakkawat , Budsabun Tanakwan , Panphut Wattana , Jakkranuhwat Nattakan , Rittisak Sriwiang , Nonthanum Panadda , Phungamngoen Chanthima
Published: November 2023

This research studied how different types and concentrations of encapsulating agents impacted freeze-dried coconut water products. Volatile aroma and physicochemical product characteristics were evaluated. The encapsulating agents were maltodextrin 4–8% (w/v), polydextrose 4–8% (w/v) and xanthan gum 0.1–0.3% (w/v). A plate freezer and an air blast freezer were used to pre-freeze the coconut water before drying. Freezing time had no impact on moisture content and water activity. The flavor compounds of coconut water is composed of alkanes, aldehyde, ketones, organic acids and some other flavor substances. Encapsulating agents are the main factors affecting the flavor of coconut water. Optimal conditions for producing dried coconut water were adding polydextrose at a concentration of 8%. Volatile compounds were assessed under different conditions of SPME- GC-TOFMS. The composition of flavor compounds in coconut water is complex and mainly includes esters, aldehydes, and phenols. Results showed that encapsulating agents improved the volatile aroma of dried coconut water products.
Probabilistic analysis of agent-based opinion formation models
Authors: Devia Carlos Andres , Giordano Giulia
Published: November 2023

When agent-based models are developed to capture opinion formation in large-scale populations, the opinion update equations often need to embed several complex psychological traits. The resulting models are more realistic, but also challenging to assess analytically, and hence numerical analysis techniques have an increasing importance in their study. Here, we propose the Qualitative Outcome Likelihood (QOL) analysis, a novel probabilistic analysis technique aimed to unravel behavioural patterns and properties of agent-based opinion formation models, and to characterise possible outcomes when only limited information is available. The QOL analysis reveals which qualitative categories of opinion distributions a model can produce, brings to light their relation to model features such as initial conditions, agent parameters and underlying digraph, and allows us to compare the behaviour of different opinion formation models. We exemplify the proposed technique by applying it to four opinion formation models: the classical Friedkin-Johnsen model and Bounded Confidence model, as well as the recently proposed Backfire Effect and Biased Assimilation model and Classification-based model.
Higher HDL cholesterol levels are associated with increased markers of interstitial myocardial fibrosis in the MultiEthnic Study of Atherosclerosis (MESA)
Authors: Chehab Omar , Akl Elie , Abdollahi Ashkan , Zeitoun Ralph , Ambale-Venkatesh Bharath , Wu Colin , Tracy Russell , Blumenthal Roger S. , Post Wendy S. , Lima Joao A. C. , Rodriguez Annabelle
Published: November 2023

Emerging research indicates that high HDL-C levels might not be cardioprotective, potentially worsening cardiovascular disease (CVD) outcomes. Yet, there is no data on HDL-C's association with other CVD risk factors like myocardial fibrosis, a key aspect of cardiac remodeling predicting negative outcomes. We therefore aimed to study the association between HDL-C levels with interstitial myocardial fibrosis (IMF) and myocardial scar measured by CMR T1-mapping and late-gadolinium enhancement (LGE), respectively. There were 1863 participants (mean age of 69 years) who had both serum HDL-C measurements and underwent CMR. Analysis was done among those with available indices of interstitial fibrosis (extracellular volume fraction [ECV]; N = 1172 and native-T1; N = 1863) and replacement fibrosis by LGE (N = 1172). HDL-C was analyzed as both logarithmically-transformed and categorized into < 40 (low),40–59 (normal), and ≥ 60mg/dL (high). Multivariable linear and logistic regression models were constructed to assess the associations of HDL-C with CMR-obtained measures of IMF, ECV% and native-T1 time, and myocardial scar, respectively. In the fully adjusted model, each 1-SD increment of log HDL-C was associated with a 1% increment in ECV% (p = 0.01) and an 18-ms increment in native-T1 (p < 0.001). When stratified by HDL-C categories, those with high HDL-C (≥ 60mg/dL) had significantly higher ECV (β = 0.5%, p = 0.01) and native-T1 (β = 7 ms, p = 0.01) compared with those with normal HDL-C levels. Those with low HDL-C were not associated with IMF. Results remained unchanged after excluding individuals with a history of myocardial infarction. Neither increasing levels of HDL-C nor any HDL-C category was associated with the prevalence of myocardial scar. Increasing levels of HDL-C were associated with increased markers of IMF, with those with high levels of HDL-C being linked to subclinical fibrosis in a community-based setting.
Evaluating the effects of brain injury, disease and tasks on cognitive fatigue
Authors: Wylie Glenn R. , Genova Helen M. , Yao Bing , Chiaravalloti Nancy , Román Cristina A. F. , Sandroff Brian M. , DeLuca John
Published: November 2023

Because cognitive fatigue (CF) is common and debilitating following brain injury or disease we investigated the relationships among CF, behavioral performance, and cerebral activation within and across populations by combining the data from two cross-sectional studies. Individuals with multiple sclerosis (MS) were included to model CF resulting from neurological disease; individuals who had sustained a traumatic brain injury (TBI) were included to model CF resulting from neurological insult; both groups were compared with a control group (Controls). CF was induced while neuroimaging data was acquired using two different tasks. CF significantly differed between the groups, with the clinical groups reporting more CF than Controls—a difference that was statistically significant for the TBI group and trended towards significance for the MS group. The accrual of CF did not differ across the three groups; and CF ratings were consistent across tasks. Increasing CF was associated with longer response time for all groups. The brain activation in the caudate nucleus and the thalamus was consistently correlated with CF in all three groups, while more dorsally in the caudate, activation differed across the groups. These results suggest the caudate and thalamus to be central to CF while more dorsal aspects of the caudate may be sensitive to damage associated with particular types of insult.
Dynamics of CWD prion detection in feces and blood from naturally infected white-tailed deer
Authors: Bravo‐Risi Francisca , Soto Paulina , Benavente Rebeca , Nichols Tracy A. , Morales Rodrigo
Published: November 2023

Chronic wasting disease (CWD) is a prion disease affecting cervids. Confirmatory testing of CWD is currently performed postmortem in obex and lymphoid tissues. Extensive evidence demonstrates the presence of infectious prions in feces of CWD-infected deer using in vitro prion-amplification techniques and bioassays. In experimental conditions, this has been achieved as soon as 6-month post-inoculation, suggesting this sample type is a candidate for antemortem diagnosis. In the present study, we optimized the detection of CWD-prions in fecal samples from naturally infected, pre-clinical white-tailed deer by comparing protocols aiming to concentrate CWD-prions with direct spiking of the sample into the PMCA reactions. Results of this screening were compared with similar analyses made in blood. Our data shows that CWD-prion detection in feces using PMCA is best in the absence of sample pre-treatments. We performed a screening of 169 fecal samples, detecting CWD-prions with diagnostic sensitivity and specificity of 54.81% and 98.46%, respectively. In addition, the PMCA seeding activity of 76 fecal samples was compared with that on blood of matched deer. Our findings, demonstrate that CWD-prions in feces and blood are increased at late pre-clinical stages, exhibiting similar detection in both sample types (> 90% sensitivity) when PrP96GG animals are tested. Our findings contribute to understand prion distribution across different biological samples and polymorphic variants in white-tailed deer. This information is also relevant for the current efforts to identify platforms to diagnose CWD.
Validity and reliability of “My Jump app” to assess vertical jump performance: a meta-analytic review
Authors: Gençoğlu Cebrail , Ulupınar Süleyman , Özbay Serhat , Turan Murat , Savaş Buğra Çağatay , Asan Selim , İnce İzzet
Published: November 2023

This systematic review and meta-analysis aims to investigate the validity and reliability of the My Jump smartphone application in measuring vertical jump height, specifically using flight-time-based measures. To identify potential studies for inclusion, a comprehensive search strategy was employed in PubMed, Web of Science, Scopus, and EBSCO host databases. Validity was assessed in two ways: (1) mean and standard deviations of My Jump measurements were compared to criterion methods to assess the agreement of raw scores; (2) correlation coefficients evaluated the within-group consistency of rankings between My Jump and criterion methods. Reliability was assessed using intraclass correlation coefficients (ICC). Heterogeneity was evaluated via Cochrane’s Q statistic, its p-value, I2 value, and tau2 value. Publication bias was explored through funnel plot symmetry and confirmed with extended Egger’s test. Following the search, 21 studies met the inclusion criteria. Results showed no significant difference in raw scores between My Jump and criterion methods, indicating high agreement. High correlation was also found for within-group rankings, suggesting consistency. The My Jump application demonstrated nearly perfect reliability scores. The My Jump application appears to be a valid and reliable tool for sports scientists and strength and conditioning practitioners, offering a cost-effective and accessible means for accurately assessing vertical jump performance in various settings. However, it should be noted that these results are specific to flight-time-based measures, and further research is needed to validate these findings against gold-standard take-off velocity methods.
Global perspective of environmental distribution and diversity of Perkinsea (Alveolata) explored by a meta-analysis of eDNA surveys
Authors: Metz Sebastian , Itoïz Sarah , Obiol Aleix , Derelle Evelyne , Massana Ramon , Berney Cédric , de Vargas Colomban , Soudant Philippe , Monier Adam , Chambouvet Aurélie
Published: November 2023

Perkinsea constitutes a lineage within the Alveolata eukaryotic superphylum, mainly composed of parasitic organisms. Some described species represent significant ecological and economic threats due to their invasive ability and pathogenicity, which can lead to mortality events. However, the genetic diversity of these described species is just the tip of the iceberg. Environmental surveys targeting this lineage are still scarce and mainly limited to the Northern Hemisphere. Here, we aim to conduct an in depth exploration of the Perkinsea group, uncovering the diversity across a variety of environments, including those beyond freshwater and marine ecosystems. We seek to identify and describe putative novel organisms based on their genetic signatures. In this study, we conducted an extensive analysis of a metabarcoding dataset, focusing on the V4 region of the 18S rRNA gene (the EukBank dataset), to investigate the diversity, distribution and environmental preferences of the Perkinsea. Our results reveal a remarkable diversity within the Perkinsea, with 1568 Amplicon Sequence Variants (ASVs) identified across thousands of environmental samples. Surprisingly, we showed a substantial diversity of Perkinsea within soil samples (269 ASVs), challenging the previous assumption that this group is confined to marine and freshwater environments. In addition, we revealed that a notable proportion of Perkinsea ASVs (428 ASVs) could correspond to putative new organisms, encompassing the well-established taxonomic group Perkinsidae. Finally, our study shed light on previously unveiled taxonomic groups, including the Xcellidae, and revealed their environmental distribution. These findings demonstrate that Perkinsea exhibits far greater diversity than previously detected and surprisingly extends beyond marine and freshwater environments. The meta-analysis conducted in this study has unveiled the existence of previously unknown clusters within the Perkinsea lineage, solely identified based on their genetic signatures. Considering the ecological and economic importance of described Perkinsea species, these results suggest that Perkinsea may play a significant, yet previously unrecognized, role across a wide range of environments, spanning from soil environments to the abyssal zone of the open ocean with important implications for ecosystem functioning.
Unveiling the influence of task-relevance of emotional faces on behavioral reactions in a multi-face context using a novel Flanker-Go/No-go task
Authors: Montalti Martina , Mirabella Giovanni
Published: November 2023

Recent research indicates that emotional faces affect motor control only when task-relevant. However, these studies utilized a single-face presentation, which does not accurately mirror real-life situations wherein we frequently engage with multiple individuals simultaneously. To overcome this limitation, we gave 40 participants two versions of a novel Flanker-Go/No-go task, where we presented three-face stimuli with a central target and two task-irrelevant flankers that could be congruent or incongruent with the target for valence and gender. In the Emotional Discrimination Task (EDT), participants had to respond to fearful or happy targets and refrain from moving with neutral ones. In the Gender Discrimination Task (GDT), the same images were shown, but participants had to respond according to the target's gender. In line with previous studies, we found an effect of valence only in EDT, where fearful targets increased reaction times and omission error rates compared to happy faces. Notably, the flanker effect, i.e., slower and less accurate responses in incongruent than congruent conditions, was not found. This likely stems from the higher perceptual complexity of faces than that of stimuli traditionally used in the Eriksen Flanker task (letters or signs), leading to a capacity limit in face feature processing.
Simulation study of a novel small animal FLASH irradiator (SAFI) with integrated inverse-geometry CT based on circularly distributed kV X-ray sources
Authors: Tan Yuewen , Zhou Shuang , Haefner Jonathan , Chen Qinghao , Mazur Thomas R. , Darafsheh Arash , Zhang Tiezhi
Published: November 2023

Ultra-high dose rate (UHDR) radiotherapy (RT) or FLASH-RT can potentially reduce normal tissue toxicity. A small animal irradiator that can deliver FLASH-RT treatments similar to clinical RT treatments is needed for pre-clinical studies of FLASH-RT. We designed and simulated a novel small animal FLASH irradiator (SAFI) based on distributed x-ray source technology. The SAFI system comprises a distributed x-ray source with 51 focal spots equally distributed on a 20 cm diameter ring, which are used for both FLASH-RT and onboard micro-CT imaging. Monte Carlo simulation was performed to estimate the dosimetric characteristics of the SAFI treatment beams. The maximum dose rate, which is limited by the power density of the tungsten target, was estimated based on finite-element analysis (FEA). The maximum DC electron beam current density is 2.6 mA/mm2, limited by the tungsten target's linear focal spot power density. At 160 kVp, 51 focal spots, each with a dimension of $$2\times 20$$

2
×
20

mm2 and 10° anode angle, can produce up to 120 Gy/s maximum DC irradiation at the center of a cylindrical water phantom. We further demonstrate forward and inverse FLASH-RT planning, as well as inverse-geometry micro-CT with circular source array imaging via numerical simulations.
Mock community experiments can inform on the reliability of eDNA metabarcoding data: a case study on marine phytoplankton
Authors: Marinchel Nadia , Marchesini Alexis , Nardi Davide , Girardi Matteo , Casabianca Silvia , Vernesi Cristiano , Penna Antonella
Published: November 2023

Environmental DNA metabarcoding is increasingly implemented in biodiversity monitoring, including phytoplankton studies. Using 21 mock communities composed of seven unicellular diatom and dinoflagellate algae, assembled with different composition and abundance by controlling the number of cells, we tested the accuracy of an eDNA metabarcoding protocol in reconstructing patterns of alpha and beta diversity. This approach allowed us to directly evaluate both qualitative and quantitative metabarcoding estimates. Our results showed non-negligible rates (17–25%) of false negatives (i.e., failure to detect a taxon in a community where it was included), for three taxa. This led to a statistically significant underestimation of metabarcoding-derived alpha diversity (Wilcoxon p = 0.02), with the detected species richness being lower than expected (based on cell numbers) in 8/21 mock communities. Considering beta diversity, the correlation between metabarcoding-derived and expected community dissimilarities was significant but not strong (R2 = 0.41), indicating suboptimal accuracy of metabarcoding results. Average biovolume and rDNA gene copy number were estimated for the seven taxa, highlighting a potential, though not exhaustive, role of the latter in explaining the recorded biases. Our findings highlight the importance of mock communities for assessing the reliability of phytoplankton eDNA metabarcoding studies and identifying their limitations.
A pilot study on the efficacy of GPT-4 in providing orthopedic treatment recommendations from MRI reports
Authors: Truhn Daniel , Weber Christian D. , Braun Benedikt J. , Bressem Keno , Kather Jakob N. , Kuhl Christiane , Nebelung Sven
Published: November 2023

Large language models (LLMs) have shown potential in various applications, including clinical practice. However, their accuracy and utility in providing treatment recommendations for orthopedic conditions remain to be investigated. Thus, this pilot study aims to evaluate the validity of treatment recommendations generated by GPT-4 for common knee and shoulder orthopedic conditions using anonymized clinical MRI reports. A retrospective analysis was conducted using 20 anonymized clinical MRI reports, with varying severity and complexity. Treatment recommendations were elicited from GPT-4 and evaluated by two board-certified specialty-trained senior orthopedic surgeons. Their evaluation focused on semiquantitative gradings of accuracy and clinical utility and potential limitations of the LLM-generated recommendations. GPT-4 provided treatment recommendations for 20 patients (mean age, 50 years ± 19 [standard deviation]; 12 men) with acute and chronic knee and shoulder conditions. The LLM produced largely accurate and clinically useful recommendations. However, limited awareness of a patient’s overall situation, a tendency to incorrectly appreciate treatment urgency, and largely schematic and unspecific treatment recommendations were observed and may reduce its clinical usefulness. In conclusion, LLM-based treatment recommendations are largely adequate and not prone to ‘hallucinations’, yet inadequate in particular situations. Critical guidance by healthcare professionals is obligatory, and independent use by patients is discouraged, given the dependency on precise data input.
Inhibition of SARS-CoV-2 3CL protease by the anti-viral chimeric protein RetroMAD1
Authors: Chan Lee-Chin , Mat Yassim Aini Syahida , Ahmad Fuaad Abdullah Al Hadi , Leow Thean Chor , Sabri Suriana , Radin Yahaya Radin Shafierul , Abu Bakar Awang Muhammad Sagaf
Published: November 2023

COVID-19 results from SARS-CoV-2, which mutates frequently, challenging current treatments. Therefore, it is critical to develop new therapeutic drugs against this disease. This study explores the interaction between SARS-CoV-2 3CLpro and RetroMAD1, a well-characterized coronavirus protein and potential drug target, using in-silico methods. The analysis through the HDOCK server showed stable complex formation with a binding energy of -12.3, the lowest among reference drugs. The RetroMAD1-3CLpro complex underwent a 100 ns molecular dynamics simulation (MDS) in an explicit solvation system, generating various trajectories, including RMSD, RMSF, hydrogen bonding, radius of gyration, and ligand binding energy. MDS results confirmed intact interactions within the RetroMAD1-3CLpro complex during simulations. In vitro experiments validated RetroMAD1's ability to inhibit 3CLpro enzyme activity and prevent SARS-CoV-2 infection in human bronchial cells. RetroMAD1 exhibited antiviral efficacy comparable to Remdesivir without cytotoxicity at effective concentrations. These results suggest RetroMAD1 as a potential drug candidate against SARS-CoV-2, warranting further in vivo and clinical studies to assess its efficiency.
Stacking and spin order in a van der Waals Mott insulator 1T-TaS2
Authors: Park Jae Whan , Lee Jinwon , Yeom Han Woong
Published: November 2023

Quasi-two-dimensional charge density wave system of 1T-TaS2 has attracted recent interest due to topological excitations, emergent superconductivity, ultrafast synaptic functionality, and the possibility of a quantum spin liquid state. While electron correlation has been known to be essential in this system, the nature of its insulating phase is currently under debate. Here, we reinvestigate the origin of the insulating band structures of the 1T-TaS2 surface using density-functional theory calculations to consider the recently-raised issues such as interlayer coupling, surface effect, and interlayer spin ordering. We identify four distinct electronic states of the surface layer such as a 2D Mott phase, a strongly-coupled antiferromagnetic insulator, a weakly-coupled ferromagnetic insulator, and a small-gap semiconductor, depending on types of the surface termination and the interlayer spin configuration. These distinct surface electronic states explain the different sizes of spectroscopic band gaps observed in scanning tunneling microscopy, revealing the complexity of the interlayer charge and spin couplings in layered correlated materials.
Skillful multiyear to decadal predictions of sea level in the North Atlantic Ocean and U.S. East Coast
Authors: Zhang Liping , Delworth Thomas L. , Yang Xiaosong , Zeng Fanrong
Published: November 2023

Long-term sea-level rise and multiyear to decadal sea level variations pose substantial risks for flooding and erosion in coastal communities. Here we use observations and climate model predictions to show that sea level variations along the U.S. East Coast are skillfully predictable 3 to 10 years in advance. The most predictable component of sea level is a basin scale upward trend, predictable a decade in advance and primarily a response to increasing greenhouse gases. Significant additional predictability comes from multidecadal variations of the Atlantic Meridional Overturning Circulation (AMOC). While perfect model simulations show AMOC-related sea level predictability of 5-7 years, model biases and initialization uncertainties reduce the realized predictive skill to 3-5 years, depending on location. Overall, greenhouse gas warming and predictable AMOC variations lead to multiyear to decadal prediction skill for sea level along the U.S. East Coast. Such skill could have significant societal benefit for planning and adaptation.
Ionic Liquids for Analysis of Heavy Metals in Waters
Authors: Soylak Mustafa , Jagirani Muhammad Saqaf
Published: November 2023

Ionic liquids (ILs) are stable salts with lower melting points. During the last decade, ILs have laid wide scope from reaction media to crystal engineering to sustainable pollutants’ separation. The stimulating nature of ILs has made them more popular among researchers, environmentalists, and technologists. In particular, IL-based materials have unique properties to overcome the essential issues of extracting metals from environmental samples, including natural waters to separation and pre-concentration.
Ionic Liquids for Metal Extraction from Aqueous Matrices
Authors: Jirsa Franz , López-López José Antonio
Published: November 2023

Ionic Liquids (ILs), in particular, so-called “task specific” ones (TSILs) have been designed and used successfully for the extraction of metals from aqueous matrices during the last few years. Extraction mechanisms are not fully understood for most cases, but they include neutral extraction, neutral co-extraction, ion exchange, or a combination of either. Numerous factors have been identified to influence the extraction. Amongst them are competing ligands, for example, humic substances or inorganic anions (e.g. carbonate), which reduce the extraction efficacy for many metals. In contrast, the presence of Cl−, for example, may enhance extraction under certain conditions significantly. TSILs may be considered tailorable and promising candidates for certain applications such as the selective extraction of metallic species, yet one limiting factor for a broader use is their partial solution into the aquatic phase, the so-called leaching. Many of the constituents of ILs must be considered toxic towards aquatic biota. Therefore, one of the aims for research must include the reduction of leaching, which may be achieved by using more hydrophobic components, or the immobilization of ILs on/in carrier matrices. The latter has been used successfully already in hollow fiber systems, which showed a reduced leaching and a quantifiable uptake of metals over time, making this method useful for analytical purposes. Many questions have not been answered yet, and ILs still offer a wide field for innovative research pointing in the direction of greener applications in chemistry.
Generative BigSMILES: an extension for polymer informatics, computer simulations & ML/AI
Authors: Schneider Ludwig , Walsh Dylan , Olsen Bradley , de Pablo Juan
Published: November 2023

Generative BigSMILES (G-BigSMILES) serves as a tool, providing a concise description that enables the generation of realistic ensembles of polymeric molecules, facilitating automated simulations and machine learning.
Theoretical study of copper hydride complexes catalyzing terminal alkyne hydroalkylation for C(sp2)–C(sp3) bond formation
Authors: Li Hui , Bai Taiming
Published: November 2023

The DFT was used to investigate the radical and non-radical reaction mechanism of terminal alkyne and α-bromo amide through C(sp2)–C(sp3) coupling catalyzed by Cu-complex.
Insights into the mechanism of persulfate activation by hollow MOF-derived carbon: electron transfer-triggered non-radical oxidization for antibiotic removal
Authors: Peng Haihao , Xiong Weiping , Yang Zhaohui , Tong Jing , Xiang Yinping , Zhang Zhenfeng , Xu Zhengyong
Published: November 2023

Hollow ZIF-8-derived carbon is fabricated via TA etching and carbonization. Graphitic N plays a vital role in electron transfer non-radical oxidization. The hollow structure induces the evolution from an ROS-driven to an electron-transfer process.
Mycoprotein: production and nutritional aspects: a review
Authors: Majumder Reshab , Miatur Saptadip , Saha Akash , Hossain Shamim
Published: November 2023

Mycoprotein, a meat alternative, can be produced using submerged fermentation, solid-state fermentation, or surface culture method. It is an eco-friendly alternative with impressive health benefits.
The dietary inflammatory index and new-onset hypertension in Chinese adults: a nationwide cohort study
Authors: Xu Ze , Li Xue , Ding Li , Zhang Zhaofeng , Sun Yongye
Published: November 2023

A lower inflammatory potential diet can reduce the risk of developing hypertension in Chinese adults.
Osteogenic potential of a 3D printed silver nanoparticle-based electroactive scaffold for bone tissue engineering using human Wharton's jelly mesenchymal stem cells
Authors: Mira Mira , Wibowo Arie , Tajalla Gusti Umindya Nur , Cooper Glen , Bartolo Paulo Jorge Da Silva , Barlian Anggraini
Published: November 2023

This study aims to perform biological assessments of an electroactive scaffold based on PCL/AgNPs that was fabricated using a green synthesis approach followed by a 3D printing method without toxic solvents, which has not been explored previously.
Role of thermal and reactive oxygen species-responsive synthetic hydrogels in localized cancer treatment (bibliometric analysis and review)
Authors: Ahmed Yohannis Wondwosen , Tsai Hsieh-Chih , Wu Tsung-Yun , Darge Haile Fentahun , Chen Yu-Shuan
Published: November 2023

Cancer is a major pharmaceutical challenge that necessitates improved care.
Constructing asymmetric gradient structures to enhance the energy storage performance of PEI-based composite dielectrics
Authors: Yue Dong , Zhang Wenchao , Wang Puzhen , Zhang Yong , Teng Yu , Yin Jinghua , Feng Yu
Published: November 2023

The asymmetric gradient design of the polymer-based composite dielectric can inhibit carrier injection and transport simultaneously, which significantly improves the energy density at room temperature and high temperature.
The effect of water on gold supported chiral graphene nanoribbons: rupture of conjugation by an alternating hydrogenation pattern
Authors: Berdonces-Layunta Alejandro , Matěj Adam , Jiménez-Martín Alejandro , Lawrence James , Mohammed Mohammed S. G. , Wang Tao , Mallada Benjamin , de la Torre Bruno , Martínez Adrián , Vilas-Varela Manuel , Nieman Reed , Lischka Hans , Nachtigallová Dana , Peña Diego , Jelínek Pavel , de Oteyza Dimas G.
Published: November 2023

The effect of water on gold-supported chiral graphene nanoribbons has been studied. The results show a spontaneous hydrogenation of the ribbons with a well-defined periodic pattern, even at room temperature and with no other external activation.
Transparent metal oxide interlayer enabling durable and fast-switching zinc anode-based electrochromic devices
Authors: Xu Bing , Chen Jingwei , Li Ping , Ouyang Yujia , Ma Yu , Wang Huanlei , Li Haizeng
Published: November 2023

Transparent metal oxide interlayer-enabled bifunctional zinc anode-based electrochromic devices manifest large optical modulation and fast switching kinetics while exhibiting excellent electrochemical stability.
Cu-catalyzed convenient synthesis of 2-trifluoromethyl benzimidazoles via cyclization of o-phenylenediamines with hexafluoroacetylacetone
Authors: Chen Xia , Zhou Xiao-Yu , Liu Hai-Long , Zhang Sheng , Bao Ming
Published: November 2023

An efficient and convenient method is developed for the synthesis of 2-trifluoromethyl benzimidazoles using Cu2O as the pre-catalyst. The reaction mechanism involving a seven-membered cyclic diimine intermediate was thoroughly investigated.
Two dimensional oxides for oxygen evolution reactions and related device applications
Authors: Li Ying , Deng Yonggui , Liu Dongqing , Ji Qianqian , Cai Xingke
Published: November 2023

The oxygen evolution reaction (OER) is a key anode reaction for many renewable energy devices, such as electrocatalytic water splitting devices, Zn–air batteries and CO2 electrolyzers.
XPS depth profiling of functional materials: applications of ion beam etching techniques
Authors: Li Dongying , Chen Yangfei , Zhou Chuanqiang , Shi Changrui , Xu Zhiqiang , Miao Zhengjie , Xi Zheng , Han Jie
Published: November 2023

X-ray photoelectron spectroscopy depth profiling combined with ion beam etching methods is a primary tool to study the chemical composition of functional materials at different scales from the surface to the bulk.
Asymmetric total synthesis strategies of halichlorine and pinnaic acid
Authors: Liu Lu , Jiang Minghua , Zhang Qingkang , Chen Hong , Zhang Yifu , Zhang Jian
Published: November 2023

Halichlorine and pinnaic acids are structurally related to natural alkaloids isolated from different marine organisms. This review summarizes the asymmetric synthesis strategies of halichlorine and pinnaic acid using a 6-azaspiro[4.5]decane skeleton as the key intermediate.
Fabrication of multi-functional gelatin/deep eutectic solvent/polyacrylonitrile nanofiber membranes via electrospinning
Authors: Cui Yuming , Zhu Yunyan , Chen Sheng , Liu Wentao , Chen Hui
Published: November 2023

In this work, gelatin was dissolved in sodium acetate trihydrate/urea deep eutectic solvent (DES) and then mixed with polyacrylonitrile (PAN) spinning solution to prepare composite nanofiber membranes via electrospinning.
Efficient SF6 capture and separation in robust gallium- and vanadium-based metal–organic frameworks
Authors: Åhlén Michelle , Zhou Yi , Hedbom Daniel , Cho Hae Sung , Strømme Maria , Terasaki Osamu , Cheung Ocean
Published: November 2023

Four gallium- or vanadium-based metal–organic frameworks (MOFs) were synthesized and these MOFs were shown to possess good stability as well as exceptional SF6 adsorption properties, with one of the MOFs having an SF6-over-N2 selectivity of over 400.
Nanocomposite electrodes as a new opportunity to transform the performance of solid oxide cells
Authors: Li Xuemei , Zhou Lingfeng , Li Qingyuan , Kalu Awa , Liu Cijie , Guan Bo , Salem Molouk Ahmed Fathi , Liu Xingbo , Li Wenyuan
Published: November 2023

The versatility and tunability of nanocomposites revolutionize the performance of SOCs for more efficient and reliable energy conversion systems. This review sheds light on their unique advantages over conventional materials as a gamechanger.
Correction: A unique octadecahedron SrTiO3 perovskite oxide with a nano step-shaped facet structure for enhanced photoredox and hydrogen evolution performance
Authors: Wang Chuyu , Li Yan , Cai Xiaojiao , Duan Dongping , Jia Qibo
Published: November 2023

Correction for ‘A unique octadecahedron SrTiO3 perovskite oxide with a nano step-shaped facet structure for enhanced photoredox and hydrogen evolution performance’ by Chuyu Wang et al., J. Mater. Chem. A, 2023, 11, 21046–21057, https://doi.org/10.1039/D3TA03239F.