bluuebunny/crossref_metadata_2025 huggingface dataset:
Association between sleep duration and the risk of hyperhomocysteinemia among adults in the United States: National Health and Nutrition Examination Survey, 2005–2006
Authors: Xu Liang , Jia Yuehui , Xiao Qiong
Published: June 2024

The study aimed to discuss the association between sleep duration and the risk of hyperhomocysteinemia (Hhcy). This cross-sectional study included 4173 adults (≥ 20 years) from the National Health and Nutrition Examination Survey 2005–2006. According to their sleep duration, participants were divided into five subgroups. Multivariate logistic regression analysis models and restrictive cubic spline regressions were used to explore the association between sleep duration and the risk of Hhcy. Compared with the participants who sleep 7 h, sleep deprivation (≤ 5 h) increased the risk of Hhcy, odds ratio (OR) 1.68 (95% confidence interval (CI) 1.06–2.68); Excessive sleep (≥ 9 h) also increased the risk of Hhcy, OR 1.86 (95% CI 1.09–3.14) after adjusting for a series of confounding factors in the entire population. The risk of Hhcy was distributed in a U-shape with sleep duration. Similar results were demonstrated in obese populations. The association between sleep duration and the risk of Hhcy is U-shaped. Both sleep deprivation and excessive sleep can increase the risk of Hhcy.
Therapeutic Working Alliance in Brief Therapy with College Students: In-Person Versus Telemental Health
Authors: Novella Jocelyn K. , Ng Kok-Mun
Published: June 2024

This study compared the therapeutic working alliance in brief counseling using two delivery methods: synchronous video delivery and in-person delivery. The alliance was measured using the Working Alliance Inventory (client version). Participants were 49 undergraduate college students between the ages of 18 and 22. Solution-focused brief therapy was the treatment protocol, and the study used a randomized, controlled design. Welch’s
t-tests and non-inferiority analyses were conducted, in addition to hierarchical regression analyses to examine the predictive value of the working alliance on post-treatment anxiety. Non-inferiority statistical analyses indicated that there was no statistically significant difference in working alliance for online delivery compared to in-person. A hierarchical regression analysis suggests that the therapeutic working alliance contributed to anxiety treatment outcomes for college student participants.
Time domain reflectometry coil probes for measuring thin surface layer soil moisture: Field tests over 21 years (2002–2022) under highly variable climate conditions in Mongolia
Authors: Kaihotsu Ichirow , Nissen Henrik Hoffman , Aida Kentaro , Asanuma Jun , Hirose Nozomu , Møldrup Per
Published: June 2024

A coil probe (CP) for time-domain reflectometry (TDR) with a sensor length of 40 mm (CP40) was developed for long-term field soil moisture measurements in a thin surface soil layer (0–3 cm depth). In laboratory, soil moisture measurements of CP40 were nearly identical to those of a traditional two-rod type TDR (2RTDR) probe (rod length: 15 cm, diameter: 0.3 cm, spacing: 3 cm). The CP40 measurement accuracy was between 0.01 m3/m3 and 0.03 m3/m3. For long-term field soil moisture measurements, five CP40 units were installed in the highly wetted soil at the Sanzai site (SS), which is in the permafrost area of the Taiga, and dry soil at the Mandalgobi site (MGS) in the semi-arid area of Mongolia. Four units accurately measured soil moisture at both sites over six years (2002–2007and 2008–2009). Three units succeeded in conducting precisely continuous soil moisture measurements between 2008 and 2022 at the MGS. Two units successfully measured soil moisture over 21 years at both the sites. The representativeness of the CP40 soil moisture measurements in highly wetted soils was low because of heavy rainfall and soil heterogeneity. The accuracy of CP40 soil moisture measurements in highly wetted soils was slightly lower than that of the traditional 2RTDR probe. However, the accuracy of the CP40 soil-moisture measurements in the dry soil was comparable to that of the traditional 2RTDR probe. CP40 units are durable and their field soil moisture measurements demonstrate stable and precise performance (bias, RMSE), even under severe environmental conditions.
The possible impact of segmenting radiological images on students’ spatial abilities
Authors: Karstens Jort , Boer Lucas , Maal Thomas , Henssen Dylan
Published: June 2024

Visuospatial ability plays a crucial role in anatomy related study success as studies have shown that students with high scores on a mental rotation test (MRT) perform better on anatomy exams. We hypothesized that segmenting anatomical structures on radiological images might impact students’ visuospatial abilities as measured by MRT scores. Second-year (bio)medical students who participated in a 10-week elective course were recruited for this study. All students completed an MRT questionnaire at the beginning of the elective course and another at the end of the elective course. During the elective course, students manually segmented radiological images (e.g., computed tomography (CT) and magnetic resonance imaging (MRI) data) to construct extended reality models. In total, twenty-eight students (17 males, 25 studied medicine) provided consent to participate in this study. A significant difference in mean pre-test scores (mean: 14.46; SD: ± 4.36) and post-test scores (mean: 17.56; SD: ± 4.57) (paired samples t-test, t(27) = −8.30, P < 0.001) was observed. Males had significantly better MRT scores, both at the pre- and at the post-test MRT. The results from this study should be interpretated with some caution due to the lack of a control group. The use of image segmentation as a teaching method to help (bio)medical students, especially those with low visuospatial insights, should be further investigated In future studies with larger cohorts and using a case–control experimental design.
3D Shear‐Wave Velocity Structure of the Crust and Upper Mantle Beneath India, Himalaya and Tibet
Authors: Dey Siddharth , Ghosh Monumoy , Mitra Supriyo
Published: June 2024

We perform Rayleigh‐wave group‐velocity dispersion measurements from 14,706 regional‐waveforms at periods of 10–120 s, followed by ray‐based tomography and inversion to obtain 3D‐Vs structure of the crust and upper mantle. The group‐velocity maps have 3–5° lateral resolution, and Vs models have ∼3%–7% average‐Vs uncertainty. The Moho depth is assigned to the bottom of the steepest‐gradient layer with Vs between 4.1 and 4.5 km s−1, and the sedimentary‐layers have Vs ≤ 2.9 km s−1. Indian cratons have high average‐crustal‐Vs of 3.6–3.9 km s−1 and thickness of 40–50 km. The intervening rift‐basins are filled with low‐Vs sedimentary‐rocks. The Himalayan Foreland Basin has along‐arc variation in sedimentary thickness with the thickest layer (8–10 km) beneath the Eastern Ganga Basin. The Indian lithospheric mantle has high‐Vs (>4.4 km s−1), and along with high‐Vs crust attest to a cold, rigid lithosphere. This lithosphere underthrust entire Western Tibet and up to the Qiangtang Terrane in Central‐Eastern Tibet. The top of the underthrusting Indian‐crust is marked by lower‐Vs and thrust‐fault earthquakes. The shallow crust beneath Tibet (0–10 km) has high‐Vs and is mechanically strong; whereas, the mid‐crust (20–40 km) has ∼5%–10% low‐Vs anomalies due to radiogenic/shear heating within the thickened crust. This layer is weak and decouples the deformation of the shallow and deep layers. Low‐Vs upper‐mantle with deeper high‐Vs layer is present beneath the Deccan and Raj‐Mahal Traps, suggesting plume‐volcanism related thermal anomaly and refertilization of the upper mantle. The intra‐cratonic basins with circular geometry, high‐Vs lithosphere and no basement earthquakes, possibly formed by thermal subsidence of isostatically‐balanced cratonic lithosphere.
Strong Eddy Kinetic Energy Anomalies Induced by Baroclinic Instability in the Southwest Region of the Kerguelen Plateau, East Antarctica
Authors: He Yunzhu , Zhou Meng , Kang Dujuan
Published: June 2024

Eddy activity is particularly prominent in the Southern Ocean due to the instabilities of the Antarctic Circumpolar Current, which plays a critical role in energy transport of the global ocean. In this study, a systematic energetics analysis framework is employed to investigate notable anomalies of an intensified Eddy Kinetic Energy (EKE) event observed in the southwest region of the Kerguelen Plateau in the Indian sector of the Southern Ocean in 2017, utilizing a reanalysis product. The EKE anomalies, presenting across all depths, emerged in April, peaked during the austral winter, and persisted into the subsequent summer. Energetics analysis indicates that the pronounced EKE anomalies are primarily determined by baroclinic instability, with distinct governing mechanisms at the surface and in the internal ocean. The anomalous intrusion of warm Circumpolar Deep Water intensified the baroclinic energy conversion in the subsurface, contributing significantly to the EKE anomalies. Moreover, strong anomalous wind‐induced Ekman pumping served to amplify the lifting of isopycnals, which enhanced the baroclinic instability and subsequently intensified the EKE anomalies. This study sheds new light on underlying mechanisms governing local polar dynamics and provides insights into the intricate interaction between ocean dynamics and energy distribution in the Antarctic region.
Aitken Mode Aerosols Buffer Decoupled Mid‐Latitude Boundary Layer Clouds Against Precipitation Depletion
Authors: McCoy Isabel L. , Wyant Matthew C. , Blossey Peter N. , Bretherton Christopher S. , Wood Robert
Published: June 2024

Aerosol‐cloud‐precipitation interactions are a leading source of uncertainty in estimating climate sensitivity. Remote marine boundary layers where accumulation mode (∼100–400 nm diameter) aerosol concentrations are relatively low are very susceptible to aerosol changes. These regions also experience heightened Aitken mode aerosol (∼10–100 nm) concentrations associated with ocean biology. Aitken aerosols may significantly influence cloud properties and evolution by replenishing cloud condensation nuclei and droplet number lost through precipitation (i.e., Aitken buffering). We use a large‐eddy simulation with an Aitken‐mode enabled microphysics scheme to examine the role of Aitken buffering in a mid‐latitude decoupled boundary layer cloud regime observed on 15 July 2017 during the Aerosol and Cloud Experiments in the Eastern North Atlantic flight campaign: cumulus rising into stratocumulus under elevated Aitken concentrations (∼100–200 mg−1). In situ measurements are used to constrain and evaluate this case study. Our simulation accurately captures observed aerosol‐cloud‐precipitation interactions and reveals time‐evolving processes driving regime development and evolution. Aitken activation into the accumulation mode in the cumulus layer provides a reservoir for turbulence and convection to carry accumulation aerosols into the drizzling stratocumulus layer above. Further Aitken activation occurs aloft in the stratocumulus layer. Together, these activation events buffer this cloud regime against precipitation removal, reducing cloud break‐up and associated increases in heterogeneity. We examine cloud evolution sensitivity to initial aerosol conditions. With halved accumulation number, Aitken aerosols restore accumulation concentrations, maintain droplet number similar to original values, and prevent cloud break‐up. Without Aitken aerosols, precipitation‐driven cloud break‐up occurs rapidly. In this regime, Aitken buffering sustains brighter, more homogeneous clouds for longer.
Cretaceous Crust in the Scotia Sea: Missing Pieces in a Geological Puzzle?
Authors: Oldenhage J. H. , Schellart W. P. , Beniest A.
Published: June 2024

The interplay between regional tectonics and the development of a major ocean gateway between the Pacific and the Atlantic Ocean has resulted in numerous paleogeographic reconstruction studies that describe the Cenozoic tectonic history of the Scotia Sea region. Despite the multitude of published tectonic reconstructions and the variety of geological and geophysical data available from the Scotia Sea, the geological history remains ambiguous. We present a comparative paleogeographic analysis of previously published tectonic reconstructions to identify agreements and conflicts between these reconstructions. We propose an alternative model to explain the Cenozoic evolution of the Scotia Sea region. The paleogeographic comparison shows that most reconstructions agree on the tectonic evolution of the South Scotia Ridge and the East Scotia Ridge. Major differences between the reconstructions are the role of the westward subducting plate below the South Sandwich plate, and the age and origin of the Central Scotia Sea. Tectonic reconstructions assume that the Central Scotia Sea is either part of a Cenozoic back‐arc basin, or a captured piece of Cretaceous oceanic crust. We propose a new alternative tectonic reconstruction that brings these two prevailing hypotheses elegantly together. Here, we identified new geographical blocks consisting of thinned continental or Cretaceous oceanic fragments that originate from the Paleo‐Pacific Weddell Sea gateway from high‐resolution bathymetry. These fragments are now part of the Central Scotia Sea and have been affected by early back‐arc tectonic activity of the South Sandwich subduction zone, leading locally to the formation of Cenozoic‐aged crust in the Central Scotia Sea.
A Novel Regional‐Minima Image Segmentation Method for Fluid Transport Simulations in Unresolved Rock Images
Authors: Li Rui , Yang Yi , Zhang Yuxuan , Zhan Wenbo , Yang Jianhui , Zhou Yingfang
Published: June 2024

Unresolved digital rock images are often used to avoid high computational costs and limited field of views associated with processing fine‐resolution rock images. However, segmentation of unresolved images using classical methods is suboptimal due to the presence of the partial‐volume effect. Suboptimal segmentations can significantly influence the geometry and effective properties of the reconstructed models. This study reveals that partial‐volume pixels with high pore fractions remain as regional minima in intensity levels in unresolved images. By identifying these regional‐minima pixels, we can effectively extract pore space obscured by the partial‐volume effect. Based on this observation, we propose a novel segmentation method capable of identifying these regional‐minima partial‐volume pixels and converting them to pure pore pixels, thereby binarizing the digital rock images. The method is validated on sandstone and carbonate rock samples. Our method demonstrates a notable improvement in modeled permeability accuracy, surpassing 50% compared to the thresholding method and over 30% compared to the watershed method. Moreover, models segmented by this approach exhibit smaller pore and throat sizes compared to the substantially overestimated results obtained by classical methods. These findings suggest that the regional‐minima segmentation method effectively corrects for the partial‐volume effect and preserves more detailed pore structures. Consequently, it enhances the quality of binarized rock geometries, leading to improved accuracy in fluid‐flow simulations.
The effect of early postnatal auditory stimulation on outcomes in preterm infants
Authors: Di Fiore Juliann M. , Liu Gloria , Loparo Kenneth A. , Bearer Cynthia F.
Published: June 2024

Preterm infants are deprived of in utero sensory stimulation during the third trimester, an important period of central nervous system development. As a result, maturational trajectories are often reduced in infants born preterm. One such system affected is the brain including the auditory and respiratory control pathways. During normal pregnancy the intrauterine environment attenuates external auditory stimuli while exposing the fetus to filtered maternal voice, intra-abdominal sounds, and external stimuli. In contrast, during the third trimester of development, preterm infants are exposed to a vastly different soundscape including non-attenuated auditory sounds and a lack of womb related stimuli, both of which may affect postnatal brain maturation. Therefore, fostering a nurturing postnatal auditory environment during hospitalization may have a significant impact on related outcomes of preterm infants. Studies using a range of postnatal auditory stimulations have suggested that exposure to sounds or lack thereof can have a significant impact on outcomes. However, studies are inconsistent with sound levels, duration of exposure to auditory stimuli, and the gestational age at which infants are exposed.

Impact

Auditory stimulation can provide a low cost and low risk intervention to stabilize respiration, improve neuronal maturation and reduce long-term sequelae in preterm infants.

The potential benefits of auditory stimulation are dependent on the type of sound, the duration of exposure and age at time of exposure.

Future studies should focus on the optimal type and duration of sound exposure and postnatal developmental window to improve outcomes.
Airway management may influence postoperative ventilation need in preterm infants after laser eye treatment
Authors: Trinh Sarolta H. , Tövisházi Gyula , Kátai Lóránt K. , Bogner Luca L. , Maka Erika , Balog Vera , Szabó Miklós , Szabó Attila J. , Gál János , Jermendy Ágnes , Hauser Balázs
Published: June 2024

Background

Retinopathy of prematurity is treated with laser photocoagulation under general anaesthesia with intubation using endotracheal tube (ETT), which carries a risk for postoperative mechanical ventilation (MV). Laryngeal mask airway (LMA) may provide a safe alternative. We assessed the need for postoperative MV in preterm infants who received LMA versus ETT.

Methods

In this single-centre, retrospective cohort study, preterm infants who underwent laser photocoagulation between 2014–2021 were enroled. For airway management, patients received either LMA (n = 224) or ETT (n = 47). The outcome was the rate of postoperative MV.

Results

Patients’ age were 37 [35;39] weeks of postmenstrual age, median bodyweight of Group LMA was higher than Group ETT’s (2110 [1800;2780] g versus 1350 [1230;1610] g, respectively, p < 0.0001). After laser photocoagulation, 8% of Group LMA and 74% of Group ETT left the operating theatre requiring MV. Multiple logistic regression revealed that the use of LMA and every 100 g increase in bodyweight significantly decreased the odds of mechanical ventilation (OR 0.21 [95% CI 0.07–0.60], and 0.73 [95% CI 0.63–0.84], respectively). Propensity score matching confirmed that LMA decreased the odds of postoperative MV (OR 0.30 [95% CI 0.11–0.70]).

Conclusion

The use of LMA is associated with a reduced need for postoperative MV.

Impact

Using laryngeal mask airway instead of endotracheal tube for airway management in preterm infants undergoing general anaesthesia for laser photocoagulation for treating retinopathy of prematurity could significantly decrease the postoperative need for mechanical ventilation. According to our current understanding, this has been the largest study investigating the effect of laryngeal mask airway during general anaesthesia in preterm infants. Our study suggests that the use of laryngeal mask airway is a viable alternative to intubation in the vulnerable population of preterm infants in need of laser treatment.
KLHL14 is a tumor suppressor downregulated in undifferentiated thyroid cancer
Authors: Esposito Matteo , Migliaccio Antonella , Credendino Sara Carmela , Maturi Rufina , Prevete Nella , De Vita Gabriella
Published: June 2024

KLHL14 is a substrate-binding subunit of Cullin-RING ligase 3 ubiquitin ligase complex, highly enriched in thyroid since early embryonic development, together with its antisense RNA KLHL14-AS. We have previously demonstrated that Klhl14-AS is a competing endogenous RNA regulating several differentiation and survival factors in thyroid cancer, acting as tumor suppressor. Recently, also KLHL14 has been shown to function as tumor suppressor in diffuse large B-cell lymphoma and in malignant mesothelioma. Here we show that KLHL14 expression is strongly reduced in anaplastic thyroid cancer, the less differentiated and most aggressive type of thyroid neoplasia. Such reduction is reproduced in different in vivo and in vitro models of thyroid cancer, being invariably associated with loss of differentiation. When Klhl14 expression is rescued in thyroid transformed cells, it reduces the cell proliferation rate and increase the number of apoptotic cells. On the other side, Klhl14 loss of function in normal thyroid cells affects the expression of several regulatory as well as functional thyroid markers. All these findings suggest that KLHL14 could be considered as a novel tumor suppressor in thyroid cancer, by also revealing its physiological role in the maintenance of a fully differentiated and functional thyroid phenotype.
LIMA1 links the E3 ubiquitin ligase RNF40 to lipid metabolism
Authors: Liu Zhan , Fan Kexin , Abudukeremu Aikedaimu , Gao Min , Tan Xinyue , Mao Xiaojuan , Li Xinyu , Ma Wenting , Ma Xusheng , Li Caolong , Yang Yinglai , Tu Kangsheng , Chen Jing , Zhang Yilei , Guan Yaqun
Published: June 2024

LIMA1 is a LIM domain and Actin binding 1 protein that acts as a skeleton protein to promote cholesterol absorption, which makes it an ideal target for interfering with lipid metabolism. However, the detailed regulation of LIMA1 remains unclear. Here, we identified that ring finger protein 40 (RNF40), an E3 ubiquitin ligase previously known as an epigenetic modifier to increase H2B ubiquitination, mediated the ubiquitination of LIMA1 and thereby promoted its degradation in a proteasome-dependent manner. Fraction studies revealed that the 1–166aa fragment of LIMA1 was indispensable for the interaction with RNF40, and at least two domains of RNF40 might mediate the association of RNF40 with LIMA1. Notably, treatment with simvastatin dramatically decreased the levels of CHO and TG in control cells rather than cells with overexpressed LIMA1. Moreover, RNF40 significantly decreased lipid content, which could be reversed by LIMA1 overexpression. These findings suggest that E3 ubiquitin ligase RNF40 could directly target LIMA1 and promote its protein degradation in cytoplasm, leading to the suppression of lipid accumulation mediated by LIMA1. Collectively, this study unveils that RNF40 is a novel E3 ubiquitin ligase of LIMA1, which underpins its high therapeutic value to combat dysregulation of lipid metabolism.
The ability of microRNAs to regulate the immune response in ischemia/reperfusion inflammatory pathways
Authors: Artimovič Peter , Špaková Ivana , Macejková Ema , Pribulová Timea , Rabajdová Miroslava , Mareková Mária , Zavacká Martina
Published: June 2024

MicroRNAs play a crucial role in regulating the immune responses induced by ischemia/reperfusion injury. Through their ability to modulate gene expression, microRNAs adjust immune responses by targeting specific genes and signaling pathways. This review focuses on the impact of microRNAs on the inflammatory pathways triggered during ischemia/reperfusion injury and highlights their ability to modulate inflammation, playing a critical role in the pathophysiology of ischemia/reperfusion injury. Dysregulated expression of microRNAs contributes to the pathogenesis of ischemia/reperfusion injury, therefore targeting specific microRNAs offers an opportunity to restore immune homeostasis and improve patient outcomes. Understanding the complex network of immunoregulatory microRNAs could provide novel therapeutic interventions aimed at attenuating excessive inflammation and preserving tissue integrity.
HNF4A and HNF1A exhibit tissue specific target gene regulation in pancreatic beta cells and hepatocytes
Authors: Ng Natasha Hui Jin , Ghosh Soumita , Bok Chek Mei , Ching Carmen , Low Blaise Su Jun , Chen Juin Ting , Lim Euodia , Miserendino María Clara , Tan Yaw Sing , Hoon Shawn , Teo Adrian Kee Keong
Published: June 2024

HNF4A and HNF1A encode transcription factors that are important for the development and function of the pancreas and liver. Mutations in both genes have been directly linked to Maturity Onset Diabetes of the Young (MODY) and type 2 diabetes (T2D) risk. To better define the pleiotropic gene regulatory roles of HNF4A and HNF1A, we generated a comprehensive genome-wide map of their binding targets in pancreatic and hepatic cells using ChIP-Seq. HNF4A was found to bind and regulate known (ACY3, HAAO, HNF1A, MAP3K11) and previously unidentified (ABCD3, CDKN2AIP, USH1C, VIL1) loci in a tissue-dependent manner. Functional follow-up highlighted a potential role for HAAO and USH1C as regulators of beta cell function. Unlike the loss-of-function HNF4A/MODY1 variant I271fs, the T2D-associated HNF4A variant (rs1800961) was found to activate AKAP1, GAD2 and HOPX gene expression, potentially due to changes in DNA-binding affinity. We also found HNF1A to bind to and regulate GPR39 expression in beta cells. Overall, our studies provide a rich resource for uncovering downstream molecular targets of HNF4A and HNF1A that may contribute to beta cell or hepatic cell (dys)function, and set up a framework for gene discovery and functional validation.
Widespread chromatin context-dependencies of DNA double-strand break repair proteins
Authors: Vergara Xabier , Manjón Anna G. , de Haas Marcel , Morris Ben , Schep Ruben , Leemans Christ , Friskes Anoek , Beijersbergen Roderick L. , Sanders Mathijs A. , Medema René H. , van Steensel Bas
Published: June 2024

DNA double-strand breaks are repaired by multiple pathways, including non-homologous end-joining (NHEJ) and microhomology-mediated end-joining (MMEJ). The balance of these pathways is dependent on the local chromatin context, but the underlying mechanisms are poorly understood. By combining knockout screening with a dual MMEJ:NHEJ reporter inserted in 19 different chromatin environments, we identified dozens of DNA repair proteins that modulate pathway balance dependent on the local chromatin state. Proteins that favor NHEJ mostly synergize with euchromatin, while proteins that favor MMEJ generally synergize with distinct types of heterochromatin. Examples of the former are BRCA2 and POLL, and of the latter the FANC complex and ATM. Moreover, in a diversity of human cancer types, loss of several of these proteins alters the distribution of pathway-specific mutations between heterochromatin and euchromatin. Together, these results uncover a complex network of proteins that regulate MMEJ:NHEJ balance in a chromatin context-dependent manner.
Precise recognition of benzonitrile derivatives with supramolecular macrocycle of phosphorylated cavitand by co-crystallization method
Authors: Li Heng , Li Zhijin , Lin Chen , Jiang Juli , Wang Leyong
Published: June 2024

The importance of molecular docking in drug discovery lies in the precise recognition between potential drug compounds and their target receptors, which is generally based on the computational method. However, it will become quite interesting if the rigid cavity structure of supramolecular macrocycles can precisely recognize a series of guests with specific fragments by mimicking molecular docking through co-crystallization experiments. Herein, we report a phenylphosphine oxide-bridged aromatic supramolecular macrocycle, F[3]A1-[P(O)Ph]3, which precisely recognizes benzonitrile derivatives through non-covalent interactions to form key-lock complexes by co-crystallization method. A total of 15 various benzonitrile derivatives as guest molecules are specifically bound by F[3]A1-[P(O)Ph]3 in co-crystal structures, respectively. Notably, among them, crisaborole (anti-dermatitis) and alectinib (anti-cancer) with the benzonitrile fragment, which are two commercial drug molecules approved by the U.S. Food and Drug Administration (FDA), could also form a key-lock complex with F[3]A1-[P(O)Ph]3 in the crystal state, respectively.
Nanoscale chemical reaction exploration with a quantum magnifying glass
Authors: Csizi Katja-Sophia , Steiner Miguel , Reiher Markus
Published: June 2024

Nanoscopic systems exhibit diverse molecular substructures by which they facilitate specific functions. Theoretical models of them, which aim at describing, understanding, and predicting these capabilities, are difficult to build. Viable quantum-classical hybrid models come with specific challenges regarding atomistic structure construction and quantum region selection. Moreover, if their dynamics are mapped onto a state-to-state mechanism such as a chemical reaction network, its exhaustive exploration will be impossible due to the combinatorial explosion of the reaction space. Here, we introduce a “quantum magnifying glass” that allows one to interactively manipulate nanoscale structures at the quantum level. The quantum magnifying glass seamlessly combines autonomous model parametrization, ultra-fast quantum mechanical calculations, and automated reaction exploration. It represents an approach to investigate complex reaction sequences in a physically consistent manner with unprecedented effortlessness in real time. We demonstrate these features for reactions in bio-macromolecules and metal-organic frameworks, diverse systems that highlight general applicability.
Bridging molecular-scale interfacial science with continuum-scale models
Authors: Ilgen Anastasia G. , Borguet Eric , Geiger Franz M. , Gibbs Julianne M. , Grassian Vicki H. , Jun Young-Shin , Kabengi Nadine , Kubicki James D.
Published: June 2024

Solid–water interfaces are crucial for clean water, conventional and renewable energy, and effective nuclear waste management. However, reflecting the complexity of reactive interfaces in continuum-scale models is a challenge, leading to oversimplified representations that often fail to predict real-world behavior. This is because these models use fixed parameters derived by averaging across a wide physicochemical range observed at the molecular scale. Recent studies have revealed the stochastic nature of molecular-level surface sites that define a variety of reaction mechanisms, rates, and products even across a single surface. To bridge the molecular knowledge and predictive continuum-scale models, we propose to represent surface properties with probability distributions rather than with discrete constant values derived by averaging across a heterogeneous surface. This conceptual shift in continuum-scale modeling requires exponentially rising computational power. By incorporating our molecular-scale understanding of solid–water interfaces into continuum-scale models we can pave the way for next generation critical technologies and novel environmental solutions.
Nanoconfinement steers nonradical pathway transition in single atom fenton-like catalysis for improving oxidant utilization
Authors: Meng Yan , Liu Yu-Qin , Wang Chao , Si Yang , Wang Yun-Jie , Xia Wen-Qi , Liu Tian , Cao Xu , Guo Zhi-Yan , Chen Jie-Jie , Li Wen-Wei
Published: June 2024

The introduction of single-atom catalysts (SACs) into Fenton-like oxidation promises ultrafast water pollutant elimination, but the limited access to pollutants and oxidant by surface catalytic sites and the intensive oxidant consumption still severely restrict the decontamination performance. While nanoconfinement of SACs allows drastically enhanced decontamination reaction kinetics, the detailed regulatory mechanisms remain elusive. Here, we unveil that, apart from local enrichment of reactants, the catalytic pathway shift is also an important cause for the reactivity enhancement of nanoconfined SACs. The surface electronic structure of cobalt site is altered by confining it within the nanopores of mesostructured silica particles, which triggers a fundamental transition from singlet oxygen to electron transfer pathway for 4-chlorophenol oxidation. The changed pathway and accelerated interfacial mass transfer render the nanoconfined system up to 34.7-fold higher pollutant degradation rate and drastically raised peroxymonosulfate utilization efficiency (from 61.8% to 96.6%) relative to the unconfined control. It also demonstrates superior reactivity for the degradation of other electron-rich phenolic compounds, good environment robustness, and high stability for treating real lake water. Our findings deepen the knowledge of nanoconfined catalysis and may inspire innovations in low-carbon water purification technologies and other heterogeneous catalytic applications.
Local Network Interaction as a Mechanism for Wealth Inequality
Authors: Yu Shao-Tzu , Wang Peng , Kabudula Chodziwadziwa W. , Gareta Dickman , Harling Guy , Houle Brian
Published: June 2024

Given limited institutional resources, low-income populations often rely on social networks to improve their socioeconomic outcomes. However, it remains in question whether small-scale social interactions could affect large-scale economic inequalities in under-resourced contexts. Here, we leverage population-level data from one of the poorest South African settings to construct a large-scale, geographically defined, inter-household social network. Using a multilevel network model, we show that having social ties in close geographic proximity is associated with stable household asset conditions, while geographically distant ties correlate to changes in asset allocation. Notably, we find that localised network interactions are associated with an increase in wealth inequality at the regional level, demonstrating how macro-level inequality may arise from micro-level social processes. Our findings highlight the importance of understanding complex social connections underpinning inter-household resource dynamics, and raise the potential of large-scale social assistance programs to reduce disparities in resource-ownership by accounting for local social constraints.
Mapping fast DNA polymerase exchange during replication
Authors: Xu Longfu , Halma Matthew T. J. , Wuite Gijs J. L.
Published: June 2024

Despite extensive studies on DNA replication, the exchange mechanisms of DNA polymerase during replication remain unclear. Existing models propose that this exchange is facilitated by protein partners like helicase. Here we present data, employing a combination of mechanical DNA manipulation and single fluorescent protein observation, that reveal DNA polymerase undergoing rapid and autonomous exchange during replication not coordinated by other proteins. The DNA polymerase shows fast unbinding and rebinding dynamics, displaying a preference for either exonuclease or polymerase activity, or pausing events, during each brief binding event. We also observed a ‘memory effect’ in DNA polymerase rebinding, i.e., the enzyme tends to preserve its prior activity upon reassociation. This effect, potentially linked to the ssDNA/dsDNA junction’s conformation, might play a role in regulating binding preference enabling high processivity amidst rapid protein exchange. Taken together, our findings support an autonomous replication model that includes rapid protein exchange, burst of activity, and a ‘memory effect’ while moving processively forward.
Viral modulation of type II interferon increases T cell adhesion and virus spread
Authors: Jacobsen Carina , Plückebaum Nina , Ssebyatika George , Beyer Sarah , Mendes-Monteiro Lucas , Wang Jiayi , Kropp Kai A. , González-Motos Víctor , Steinbrück Lars , Ritter Birgit , Rodríguez-González Claudio , Böning Heike , Nikolouli Eirini , Kinchington Paul R. , Lachmann Nico , Depledge Daniel P. , Krey Thomas , Viejo-Borbolla Abel
Published: June 2024

During primary varicella zoster virus (VZV) infection, infected lymphocytes drive primary viremia, causing systemic dissemination throughout the host, including the skin. This results in cytokine expression, including interferons (IFNs), which partly limit infection. VZV also spreads from skin keratinocytes to lymphocytes prior to secondary viremia. It is not clear how VZV achieves this while evading the cytokine response. Here, we show that VZV glycoprotein C (gC) binds IFN-γ and modifies its activity, increasing the expression of a subset of IFN-stimulated genes (ISGs), including intercellular adhesion molecule 1 (ICAM1), chemokines and immunomodulatory genes. The higher ICAM1 protein level at the plasma membrane of keratinocytes facilitates lymphocyte function-associated antigen 1-dependent T cell adhesion and expression of gC during infection increases VZV spread to peripheral blood mononuclear cells. This constitutes the discovery of a strategy to modulate IFN-γ activity, upregulating a subset of ISGs, promoting enhanced lymphocyte adhesion and virus spread.
An electron-blocking interface for garnet-based quasi-solid-state lithium-metal batteries to improve lifespan
Authors: Zhang Chang , Yu Jiameng , Cui Yuanyuan , Lv Yinjie , Zhang Yue , Gao Tianyi , He Yuxi , Chen Xin , Li Tao , Lin Tianquan , Mi Qixi , Yu Yi , Liu Wei
Published: June 2024

Garnet oxide is one of the most promising solid electrolytes for solid-state lithium metal batteries. However, the traditional interface modification layers cannot completely block electron migrating from the current collector to the interior of the solid-state electrolyte, which promotes the penetration of lithium dendrites. In this work, a highly electron-blocking interlayer composed of potassium fluoride (KF) is deposited on garnet oxide Li6.4La3Zr1.4Ta0.6O12 (LLZTO). After reacting with melted lithium metal, KF in-situ transforms to KF/LiF interlayer, which can block the electron leakage and inhibit lithium dendrite growth. The Li symmetric cells using the interlayer show a long cycle life of ~3000 hours at 0.2 mA cm−2 and over 350 hours at 0.5 mA cm−2 respectively. Moreover, an ionic liquid of LiTFSI in C4mim-TFSI is screened to wet the LLZTO|LiNi0.8Co0.1Mn0.1O2 (NCM) positive electrode interfaces. The Li|KF-LLZTO | NCM cells present a specific capacity of 109.3 mAh g−1, long lifespan of 3500 cycles and capacity retention of 72.5% at 25 °C and 2 C (380 mA g−1) with an average coulombic efficiency of 99.99%. This work provides a simple and integrated strategy on high-performance quasi-solid-state lithium metal batteries.
Increased reactivity of the paraventricular nucleus of the hypothalamus and decreased threat responding in male rats following psilocin administration
Authors: Effinger Devin P. , Hoffman Jessica L. , Mott Sarah E. , Magee Sarah N. , Quadir Sema G. , Rollison Christian S. , Toedt Daniel , Echeveste Sanchez Maria , High Margaret W. , Hodge Clyde W. , Herman Melissa A.
Published: June 2024

Psychedelics have experienced renewed interest following positive clinical effects, however the neurobiological mechanisms underlying effects remain unclear. The paraventricular nucleus of the hypothalamus (PVN) plays an integral role in stress response, autonomic function, social behavior, and other affective processes. We investigated the effect of psilocin, the psychoactive metabolite of psilocybin, on PVN reactivity in Sprague Dawley rats. Psilocin increased stimulus-independent PVN activity as measured by c-Fos expression in male and female rats. Psilocin increased PVN reactivity to an aversive air-puff stimulus in males but not females. Reactivity was restored at 2- and 7-days post-injection with no group differences. Additionally, prior psilocin injection did not affect PVN reactivity following acute restraint stress. Experimental groups sub-classified by baseline threat responding indicate that increased male PVN reactivity is driven by active threat responders. These findings identify the PVN as a significant site of psychedelic drug action with implications for threat responding behavior.
Global turnover of soil mineral-associated and particulate organic carbon
Authors: Zhou Zhenghu , Ren Chengjie , Wang Chuankuan , Delgado-Baquerizo Manuel , Luo Yiqi , Luo Zhongkui , Du Zhenggang , Zhu Biao , Yang Yuanhe , Jiao Shuo , Zhao Fazhu , Cai Andong , Yang Gaihe , Wei Gehong
Published: June 2024

Soil organic carbon (SOC) persistence is predominantly governed by mineral protection, consequently, soil mineral-associated (MAOC) and particulate organic carbon (POC) turnovers have different impacts on the vulnerability of SOC to climate change. Here, we generate the global MAOC and POC maps using 8341 observations and then infer the turnover times of MAOC and POC by a data-model integration approach. Global MAOC and POC storages are $${975}_{964}^{987}$$

975

964

987

Pg C (mean with 5% and 95% quantiles) and $${330}_{323}^{337}$$

330

323

337

Pg C, while global mean MAOC and POC turnover times are $${129}_{45}^{383}$$

129

45

383

yr and $${23}_{5}^{82}$$

23

5

82

yr in the top meter, respectively. Climate warming-induced acceleration of MAOC and POC decomposition is greater in subsoil than that in topsoil. Overall, the global atlas of MAOC and POC turnover, together with the global distributions of MAOC and POC stocks, provide a benchmark for Earth system models to diagnose SOC-climate change feedback.
Machine learning workflow for edge computed arrhythmia detection in exploration class missions
Authors: Mani Cyril , Paul Tanya S. , Archambault Patrick M. , Marois Alexandre
Published: June 2024

Deep-space missions require preventative care methods based on predictive models for identifying in-space pathologies. Deploying such models requires flexible edge computing, which Open Neural Network Exchange (ONNX) formats enable by optimizing inference directly on wearable edge devices. This work demonstrates an innovative approach to point-of-care machine learning model pipelines by combining this capacity with an advanced self-optimizing training scheme to classify periods of Normal Sinus Rhythm (NSR), Atrial Fibrillation (AFIB), and Atrial Flutter (AFL). 742 h of electrocardiogram (ECG) recordings were pre-processed into 30-second normalized samples where variable mode decomposition purged muscle artifacts and instrumentation noise. Seventeen heart rate variability and morphological ECG features were extracted by convoluting peak detection with Gaussian distributions and delineating QRS complexes using discrete wavelet transforms. The decision tree classifier’s features, parameters, and hyperparameters were self-optimized through stratified triple nested cross-validation ranked on F1-scoring against cardiologist labeling. The selected model achieved a macro F1-score of 0.899 with 0.993 for NSR, 0.938 for AFIB, and 0.767 for AFL. The most important features included median P-wave amplitudes, PRR20, and mean heart rates. The ONNX-translated pipeline took 9.2 s/sample. This combination of our self-optimizing scheme and deployment use case of ONNX demonstrated overall accurate operational tachycardia detection.
Weightlessness leads to an increase granulosa cells in the growing follicle
Authors: Kikina Anna Yu. , Matrosova Mariia S. , Gorbacheva Elena Yu. , Gogichaeva Ksenia K. , Toniyan Konstantin A. , Boyarintsev Valery V. , Kotov Oleg V. , Ogneva Irina V.
Published: June 2024

The participation of women in space programs of increasing flight duration requires research of their reproductive system from the perspective of subsequent childbearing and healthy aging. For the first time, we present hormonal and structural data on the dynamics of recovery after a 157-day space flight in a woman of reproductive age. There were no clinically significant changes in the reproductive system, but detailed analysis shows that weightlessness leads to an increase in the proportion of early antral follicles and granulosa cells in large antral follicles. Returning to Earth’s gravity reduces the number and diameter of early antral follicles.
T cell independent antibody responses with class switch and memory using peptides anchored on liposomes
Authors: Hjálmsdóttir Ásdís , Hasler Fabio , Waeckerle-Men Ying , Duda Agathe , López-Deber María Pilar , Pihlgren Maria , Vukicevic Marija , Kündig Thomas M. , Johansen Pål
Published: June 2024

Vaccines generally require T lymphocytes for B-cell activation and immunoglobulin class switching in response to peptide or protein antigens. In the absence of T cells, limited IgG class switch takes place, germinal centers are short-lived, and the B cells lack memory. Here, immunization of mice with liposomes containing 15mer peptides and monophosphoryl lipid A (MPLA) as adjuvant, induced T-cell independent (TI) IgG class switch within three days, as well as germinal center formation. The antibody responses were long-lived, strictly dependent on Toll-like receptor 4 (TLR4) signaling, partly dependent on Bruton’s tyrosine kinase (BTK) signal transmission, and independent of signaling through T-cell receptors, MHC class II and inflammasome. The antibody response showed characteristics of both TI type 1 and TI type 2. All IgG subclasses could be boosted months after primary immunization, and the biological function of the secreted antibodies was demonstrated in murine models of allergic anaphylaxis and of bacterial infection. Moreover, antibody responses after immunization with peptide- and MPLA-loaded liposomes could be triggered in neonatal mice and in mice receiving immune-suppressants. This study demonstrates T-cell independent endogenous B-cell memory and recall responses in vivo using a peptide antigen. The stimulation of these antibody responses required a correct and dense assembly and administration of peptide and adjuvant on the surface of liposomes. In the future, TI vaccines may prove beneficial in pathological conditions in which T-cell immunity is compromised through disease or medicines or when rapid, antibody-mediated immune protection is needed.
Spatially distributed atmospheric boundary layer properties in Houston – A value-added observational dataset
Authors: Lamer Katia , Mages Zackary , Treserras Bernat Puigdomènech , Walter Paul , Zhu Zeen , Rapp Anita D. , Nowotarski Christopher J. , Brooks Sarah D. , Flynn James , Sharma Milind , Klein Petra , Spencer Michelle , Smith Elizabeth , Gebauer Joshua , Bell Tyler , Bunting Lydia , Griggs Travis , Wagner Timothy J. , McKeown Katherine
Published: June 2024

In 2022, Houston, TX became a nexus for field campaigns aiming to further our understanding of the feedbacks between convective clouds, aerosols and atmospheric boundary layer (ABL) properties. Houston’s proximity to the Gulf of Mexico and Galveston Bay motivated the collection of spatially distributed observations to disentangle coastal and urban processes. This paper presents a value-added ABL dataset derived from observations collected by eight research teams over 46 days between 2 June - 18 September 2022. The dataset spans 14 sites distributed within a ~80-km radius around Houston. Measurements from three types of instruments are analyzed to objectively provide estimates of nine ABL parameters, both thermodynamic (potential temperature, and relative humidity profiles and thermodynamic ABL depth) and dynamic (horizontal wind speed and direction, mean vertical velocity, updraft and downdraft speed profiles, and dynamical ABL depth). Contextual information about cloud occurrence is also provided. The dataset is prepared on a uniform time-height grid of 1 h and 30 m resolution to facilitate its use as a benchmark for forthcoming numerical simulations and the fundamental study of atmospheric processes.
Making Mathematical Research Data FAIR: Pathways to Improved Data Sharing
Authors: Conrad Tim O. F. , Ferrer Eloi , Mietchen Daniel , Pusch Larissa , Stegmüller Johannes , Schubotz Moritz
Published: June 2024

The sharing and citation of research data is becoming increasingly recognized as an essential building block in scientific research across various fields and disciplines. Sharing research data allows other researchers to reproduce results, replicate findings, and build on them. Ultimately, this will foster faster cycles in knowledge generation. Some disciplines, such as astronomy or bioinformatics, already have a long history of sharing data; many others do not. The current landscape of available systems for sharing research data is diverse. In this article, we conduct a detailed analysis of existing web-based systems, specifically focusing on mathematical research data.