bluuebunny/crossref_metadata_2025 huggingface dataset:
Seismic Tomography of Nabro Caldera, Eritrea: Insights Into the Magmatic and Hydrothermal Systems of a Recently Erupted Volcano
Authors: Gauntlett M. , Hudson T. , Kendall J.‐M. , Rawlinson N. , Blundy J. , Lapins S. , Goitom B. , Hammond J. , Oppenheimer C. , Ogubazghi G.
Published: May 2023

Understanding the crustal structure and the storage and movement of fluids beneath a volcano is necessary for characterizing volcanic hazard, geothermal prospects and potential mineral resources. This study uses local earthquake traveltime tomography to image the seismic velocity structure beneath Nabro, an off‐rift volcano located within the central part of the Danakil microplate near the Ethiopia‐Eritrea border. Nabro underwent its first historically documented eruption in June 2011, thereby providing an opportunity to analyze its post‐eruptive state by mapping subsurface fluid distributions. We use a catalog of earthquakes detected on a temporary seismic array using machine learning methods to simultaneously relocate the seismicity and invert for the three‐dimensional P‐ and S‐wave velocity structures (VP, VS) and the ratio between them (VP/VS). Overall, our model shows higher than average P‐ and S‐wave velocities, suggesting the presence of high‐strength, solidified intrusive magmatic rocks in the crust. We identify an aseismic region of low VP, low VS, and high VP/VS ratio at depths of 6–10 km b.s.l., interpreted as the primary melt storage region that fed the 2011 eruption. Above this is a zone of high VS, low VP, and low VP/VS ratio, representing an intrusive complex of fractured rocks partially saturated with over‐pressurized gases. Our observations identify the persistence of magma in the subsurface following the eruption, and track the degassing of this melt through the crust to the surface. The presence of volatiles and high temperatures within the shallow crust indicate that Nabro is a viable candidate for geothermal exploration.
Limited Evidence of Cumulative Effects From Recurrent Droughts in Vegetation Responses to Australia's Millennium Drought
Authors: Jiao Tong , Williams Christopher A. , De Kauwe Martin G. , Medlyn Belinda E.
Published: May 2023

Drought‐induced vegetation declines have been reported across the globe and may have widespread implications for ecosystem composition, structure, and functions. Thus, it is critical to maximizing our understanding of how vegetation has responded to recent drought extremes. To date, most drought assessments emphasized the importance of drought intensity for vegetation responses. However, drought timing, duration, and repeat exposure all may be important aspects of ecosystem response with the potential for non‐linear effects. Cumulative effects are one such phenomenon, representing the additional decline due to repeated exposure to drought, and indicating gradual loss of ecosystem resistance. This study quantifies the frequency and magnitude of cumulative effects among Australian ecosystems as they responded to the Millennium Drought. Three distinct biophysical variables derived from satellite remote sensing were analyzed, including fraction of photosynthetically absorbed radiation, photosynthetic vegetation cover, and canopy density derived from passive microwave data. Cumulative effects were detected in only 8%–20% of the fire‐free landscape exposed to repeat or long‐duration drought, and could be a statistical artifact. In those limited cases, they approximately doubled drought impacts on leaf abundance, canopy cover, and vegetation density. Cultivated lands and grasslands were the most susceptible to cumulative effects, losing resistance to recurrent droughts, but could be false discovery. Despite being relatively infrequent in forests and savannas, cumulative effects caused larger additional declines in these ecosystems. Overall, our study demonstrates that repeated exposure appears to have limited influence on the magnitude of drought impacts on canopy structure affecting only a few areas.
Environmental tobacco smoke exposure is associated with increased levels of metals in children’s saliva
Authors: Gatzke-Kopp Lisa M. , Riis Jenna L. , Ahmadi Hedyeh , Piccerillo Hillary L. , Granger Douglas A. , Blair Clancy B. , Thomas Elizabeth A.
Published: May 2023

Background

Exposure to environmental tobacco smoke (ETS) has been associated with detectable levels of cotinine (a nicotine metabolite) in children’s saliva. However, tobacco smoke also contains toxic and essential trace metals, including chromium (Cr), copper (Cu), lead (Pb), manganese (Mn), nickel (Ni) and zinc (Zn).

Objective

The current study examines whether there is a relationship between ETS exposure, as gauged by salivary cotinine, and salivary levels of these metals in a subset (n = 238) of children from the Family Life Project.

Methods

Using inductively-coupled-plasma optical emission spectrophotometry, we measured levels of metals in saliva from children at ~90 months of age. Salivary cotinine was measured using a commercial immunoassay.

Results

We found that Cr, Cu, Mn, and Zn were detected in most samples (85–99%) with lower levels of detection for Pb and Ni (9.3% and 13.9% respectively). There were no significant differences in any of the metal concentrations between males and females, nor were levels associated with body mass index, although significant differences in salivary Cr and Mn by race, state and income-to-needs ratio were observed. Children with cotinine levels >1 ng/ml had higher levels of Zn (b = 0.401, 95% CI: 0.183 to 0.619; p = 0.0003) and Cu (b = 0.655, 95% CI: 0.206 to 1.104; p = 0.004) compared to children with levels <1 ng/ml, after controlling for multiple confounders, including sex, race, BMI and income-to-needs ratio. Further, we show that children whose cotinine levels were >1 μg/L were more likely to have detectable levels of Pb in their saliva (b = 1.40, 95% CI: 0.424 to 2.459; p = 0.006) compared to children with cotinine levels <1 ng/ml, also considering confounders.

Impact statement

This is the first study to demonstrate significant associations between salivary cotinine and salivary levels of Cu, Zn and Pb, suggesting that environmental tobacco smoke exposure my be one source of increased children’s exposure to heavy metals. This study also demonstrates that saliva samples can be used to measure heavy metal exposure, and thus serve as a non-invasive tool for assessing a broader range of risk indicators.
Artificial visual perception neural system using a solution-processable MoS2-based in-memory light sensor
Authors: Kumar Dayanand , Joharji Lana , Li Hanrui , Rezk Ayman , Nayfeh Ammar , El-Atab Nazek
Published: May 2023

Optoelectronic devices are advantageous in in-memory light sensing for visual information processing, recognition, and storage in an energy-efficient manner. Recently, in-memory light sensors have been proposed to improve the energy, area, and time efficiencies of neuromorphic computing systems. This study is primarily focused on the development of a single sensing-storage-processing node based on a two-terminal solution-processable MoS2 metal–oxide–semiconductor (MOS) charge-trapping memory structure—the basic structure for charge-coupled devices (CCD)—and showing its suitability for in-memory light sensing and artificial visual perception. The memory window of the device increased from 2.8 V to more than 6 V when the device was irradiated with optical lights of different wavelengths during the program operation. Furthermore, the charge retention capability of the device at a high temperature (100 °C) was enhanced from 36 to 64% when exposed to a light wavelength of 400 nm. The larger shift in the threshold voltage with an increasing operating voltage confirmed that more charges were trapped at the Al2O3/MoS2 interface and in the MoS2 layer. A small convolutional neural network was proposed to measure the optical sensing and electrical programming abilities of the device. The array simulation received optical images transmitted using a blue light wavelength and performed inference computation to process and recognize the images with 91% accuracy. This study is a significant step toward the development of optoelectronic MOS memory devices for neuromorphic visual perception, adaptive parallel processing networks for in-memory light sensing, and smart CCD cameras with artificial visual perception capabilities.
Psychosis brain subtypes validated in first-episode cohorts and related to illness remission: results from the PHENOM consortium
Authors: Dwyer Dominic B. , Chand Ganesh B. , Pigoni Alessandro , Khuntia Adyasha , Wen Junhao , Antoniades Mathilde , Hwang Gyujoon , Erus Guray , Doshi Jimit , Srinivasan Dhivya , Varol Erdem , Kahn Rene S. , Schnack Hugo G. , Meisenzahl Eva , Wood Stephen J. , Zhuo Chuanjun , Sotiras Aristeidis , Shinohara Russell T. , Shou Haochang , Fan Yong , Schaulfelberger Maristela , Rosa Pedro , Lalousis Paris A. , Upthegrove Rachel , Kaczkurkin Antonia N. , Moore Tyler M. , Nelson Barnaby , Gur Raquel E. , Gur Ruben C. , Ritchie Marylyn D. , Satterthwaite Theodore D. , Murray Robin M. , Di Forti Marta , Ciufolini Simone , Zanetti Marcus V. , Wolf Daniel H. , Pantelis Christos , Crespo-Facorro Benedicto , Busatto Geraldo F. , Davatzikos Christos , Koutsouleris Nikolaos , Dazzan Paola
Published: May 2023

Using machine learning, we recently decomposed the neuroanatomical heterogeneity of established schizophrenia to discover two volumetric subgroups—a ‘lower brain volume’ subgroup (SG1) and an ‘higher striatal volume’ subgroup (SG2) with otherwise normal brain structure. In this study, we investigated whether the MRI signatures of these subgroups were also already present at the time of the first-episode of psychosis (FEP) and whether they were related to clinical presentation and clinical remission over 1-, 3-, and 5-years. We included 572 FEP and 424 healthy controls (HC) from 4 sites (Sao Paulo, Santander, London, Melbourne) of the PHENOM consortium. Our prior MRI subgrouping models (671 participants; USA, Germany, and China) were applied to both FEP and HC. Participants were assigned into 1 of 4 categories: subgroup 1 (SG1), subgroup 2 (SG2), no subgroup membership (‘None’), and mixed SG1 + SG2 subgroups (‘Mixed’). Voxel-wise analyses characterized SG1 and SG2 subgroups. Supervised machine learning analyses characterized baseline and remission signatures related to SG1 and SG2 membership. The two dominant patterns of ‘lower brain volume’ in SG1 and ‘higher striatal volume’ (with otherwise normal neuromorphology) in SG2 were identified already at the first episode of psychosis. SG1 had a significantly higher proportion of FEP (32%) vs. HC (19%) than SG2 (FEP, 21%; HC, 23%). Clinical multivariate signatures separated the SG1 and SG2 subgroups (balanced accuracy = 64%; p < 0.0001), with SG2 showing higher education but also greater positive psychosis symptoms at first presentation, and an association with symptom remission at 1-year, 5-year, and when timepoints were combined. Neuromorphological subtypes of schizophrenia are already evident at illness onset, separated by distinct clinical presentations, and differentially associated with subsequent remission. These results suggest that the subgroups may be underlying risk phenotypes that could be targeted in future treatment trials and are critical to consider when interpreting neuroimaging literature.
PCPro: a clinically accessible, circulating lipid biomarker signature for poor-prognosis metastatic prostate cancer
Authors: Scheinberg Tahlia , Lin Hui-Ming , Fitzpatrick Michael , Azad Arun A. , Bonnitcha Paul , Davies Amy , Heller Gillian , Huynh Kevin , Mak Blossom , Mahon Kate , Sullivan David , Meikle Peter J. , Horvath Lisa G.
Published: May 2023

Background

Using comprehensive plasma lipidomic profiling from men with metastatic castration-resistant prostate cancer (mCRPC), we have previously identified a poor-prognostic lipid profile associated with shorter overall survival (OS). In order to translate this biomarker into the clinic, these men must be identifiable via a clinically accessible, regulatory-compliant assay.

Methods

A single regulatory-compliant liquid chromatography-mass spectrometry assay of candidate lipids was developed and tested on a mCRPC Discovery cohort of 105 men. Various risk-score Cox regression prognostic models of OS were built using the Discovery cohort. The model with the highest concordance index (PCPro) was chosen for validation and tested on an independent Validation cohort of 183 men.

Results

PCPro, the lipid biomarker, contains Cer(d18:1/18:0), Cer(d18:1/24:0), Cer(d18:1/24:1), triglycerides and total cholesterol. Within the Discovery and Validation cohorts, men who were PCPro positive had significantly shorter OS compared to those who were PCPro negative (Discovery: median OS 12.0 months vs 24.2 months, hazard ratio (HR) 3.75 [95% confidence interval (CI) 2.29–6.15], p < 0.001, Validation: median OS 13.0 months vs 25.7 months, HR = 2.13 [95% CI 1.46–3.12], p < 0.001).

Conclusions

We have developed PCPro, a lipid biomarker assay capable of prospectively identifying men with mCRPC with a poor prognosis. Prospective clinical trials are required to determine if men who are PCPro positive will benefit from therapeutic agents targeting lipid metabolism.
Senataxin and R-loops homeostasis: multifaced implications in carcinogenesis
Authors: Gatti Veronica , De Domenico Sara , Melino Gerry , Peschiaroli Angelo
Published: May 2023

R-loops are inherent byproducts of transcription consisting of an RNA:DNA hybrid and a displaced single-stranded DNA. These structures are of key importance in controlling numerous physiological processes and their homeostasis is tightly controlled by the activities of several enzymes deputed to process R-loops and prevent their unproper accumulation. Senataxin (SETX) is an RNA/DNA helicase which catalyzes the unwinding of RNA:DNA hybrid portion of the R-loops, promoting thus their resolution. The key importance of SETX in R-loops homeostasis and its relevance with pathophysiological events is highlighted by the evidence that gain or loss of function SETX mutations underlie the pathogenesis of two distinct neurological disorders. Here, we aim to describe the potential impact of SETX on tumor onset and progression, trying to emphasize how dysregulation of this enzyme observed in human tumors might impact tumorigenesis. To this aim, we will describe the functional relevance of SETX in regulating gene expression, genome integrity, and inflammation response and discuss how cancer-associated SETX mutations might affect these pathways, contributing thus to tumor development.
Optimal enzyme utilization suggests that concentrations and thermodynamics determine binding mechanisms and enzyme saturations
Authors: Sahin Asli , Weilandt Daniel R. , Hatzimanikatis Vassily
Published: May 2023

Deciphering the metabolic functions of organisms requires understanding the dynamic responses of living cells upon genetic and environmental perturbations, which in turn can be inferred from enzymatic activity. In this work, we investigate the optimal modes of operation for enzymes in terms of the evolutionary pressure driving them toward increased catalytic efficiency. We develop a framework using a mixed-integer formulation to assess the distribution of thermodynamic forces and enzyme states, providing detailed insights into the enzymatic mode of operation. We use this framework to explore Michaelis-Menten and random-ordered multi-substrate mechanisms. We show that optimal enzyme utilization is achieved by unique or alternative operating modes dependent on reactant concentrations. We find that in a bimolecular enzyme reaction, the random mechanism is optimal over any other ordered mechanism under physiological conditions. Our framework can investigate the optimal catalytic properties of complex enzyme mechanisms. It can further guide the directed evolution of enzymes and fill in the knowledge gaps in enzyme kinetics.
Translational reprogramming as a driver of antimony-drug resistance in Leishmania
Authors: Gutierrez Guarnizo Sneider Alexander , Tikhonova Elena B. , Karamyshev Andrey L. , Muskus Carlos E. , Karamysheva Zemfira N.
Published: May 2023

Leishmania is a unicellular protozoan that has a limited transcriptional control and mostly uses post-transcriptional regulation of gene expression, although the molecular mechanisms of the process are still poorly understood. Treatments of leishmaniasis, pathologies associated with Leishmania infections, are limited due to drug resistance. Here, we report dramatic differences in mRNA translation in antimony drug-resistant and sensitive strains at the full translatome level. The major differences (2431 differentially translated transcripts) were demonstrated in the absence of the drug pressure supporting that complex preemptive adaptations are needed to efficiently compensate for the loss of biological fitness once they are exposed to the antimony. In contrast, drug-resistant parasites exposed to antimony activated a highly selective translation of only 156 transcripts. This selective mRNA translation is associated with surface protein rearrangement, optimized energy metabolism, amastins upregulation, and improved antioxidant response. We propose a novel model that establishes translational control as a major driver of antimony-resistant phenotypes in Leishmania.
Concerted oxygen diffusion across heterogeneous oxide interfaces for intensified propane dehydrogenation
Authors: Chen Sai , Luo Ran , Zhao Zhi-Jian , Pei Chunlei , Xu Yiyi , Lu Zhenpu , Zhao Chengjie , Song Hongbo , Gong Jinlong
Published: May 2023

Propane dehydrogenation (PDH) is an industrial technology for direct propylene production which has received extensive attention in recent years. Nevertheless, existing non-oxidative dehydrogenation technologies still suffer from the thermodynamic equilibrium limitations and severe coking. Here, we develop the intensified propane dehydrogenation to propylene by the chemical looping engineering on nanoscale core-shell redox catalysts. The core-shell redox catalyst combines dehydrogenation catalyst and solid oxygen carrier at one particle, preferably compose of two to three atomic layer-type vanadia coating ceria nanodomains. The highest 93.5% propylene selectivity is obtained, sustaining 43.6% propylene yield under 300 long-term dehydrogenation-oxidation cycles, which outperforms an analog of industrially relevant K-CrOx/Al2O3 catalysts and exhibits 45% energy savings in the scale-up of chemical looping scheme. Combining in situ spectroscopies, kinetics, and theoretical calculation, an intrinsically dynamic lattice oxygen “donator-acceptor” process is proposed that O2- generated from the ceria oxygen carrier is boosted to diffuse and transfer to vanadia dehydrogenation sites via a concerted hopping pathway at the interface, stabilizing surface vanadia with moderate oxygen coverage at pseudo steady state for selective dehydrogenation without significant overoxidation or cracking.
Ni-catalyzed mild hydrogenolysis and oxidations of C–O bonds via carbonate redox tags
Authors: Toupalas Georgios , Ribadeau-Dumas Loélie , Morandi Bill
Published: May 2023

Oxygenated molecules are omnipresent in natural as well as artificial settings making the redox transformation of the present C–O bonds a central tool for their processing. However, the required (super)stoichiometric redox agents which traditionally include highly reactive and hazardous reagents pose multiple practical challenges including process safety hazards or special waste management requirements. Here, we report a mild Ni-catalyzed fragmentation strategy based on carbonate redox tags for redox transformations of oxygenated hydrocarbons in the absence of any external redox equivalents or other additives. The purely catalytic process enables the hydrogenolysis of strong C(sp2)–O bonds including that of enol carbonates as well as the catalytic oxidation of C–O bonds under mild conditions down to room temperature. Additionally, we investigated the underlying mechanism and showcased the benefits of carbonate redox tags in multiple applications. More broadly, the work herein demonstrates the potential of redox tags for organic synthesis.
Structure-dependence and metal-dependence on atomically dispersed Ir catalysts for efficient n-butane dehydrogenation
Authors: Chen Xiaowen , Qin Xuetao , Jiao Yueyue , Peng Mi , Diao Jiangyong , Ren Pengju , Li Chengyu , Xiao Dequan , Wen Xiaodong , Jiang Zheng , Wang Ning , Cai Xiangbin , Liu Hongyang , Ma Ding
Published: May 2023

Single-site pincer-ligated iridium complexes exhibit the ability for C-H activation in homogeneous catalysis. However, instability and difficulty in catalyst recycling are inherent disadvantages of the homogeneous catalyst, limiting its development. Here, we report an atomically dispersed Ir catalyst as the bridge between homogeneous and heterogeneous catalysis, which displays an outstanding catalytic performance for n-butane dehydrogenation, with a remarkable n-butane reaction rate (8.8 mol·gIr−1·h−1) and high butene selectivity (95.6%) at low temperature (450 °C). Significantly, we correlate the BDH activity with the Ir species from nanoscale to sub-nanoscale, to reveal the nature of structure-dependence of catalyst. Moreover, we compare Ir single atoms with Pt single atoms and Pd single atoms for in-depth understanding the nature of metal-dependence at the atomic level. From experimental and theoretical calculations results, the isolated Ir site is suitable for both reactant adsorption/activation and product desorption. Its remarkable dehydrogenation capacity and moderate adsorption behavior are the key to the outstanding catalytic activity and selectivity.
Characterization of ZmPMP3g function in drought tolerance of maize
Authors: Lei Ling , Pan Hong , Hu Hai-Yang , Fan Xian-Wei , Wu Zhen-Bo , Li You-Zhi
Published: May 2023

The genes enconding proteins containing plasma membrane proteolipid 3 (PMP3) domain are responsive to abiotic stresses, but their functions in maize drought tolerance remain largely unknown. In this study, the transgenic maize lines overexpressing maize ZmPMP3g gene were featured by enhanced drought tolerance; increases in total root length, activities of superoxide dismutase and catalase, and leaf water content; and decreases in leaf water potential, levels of O2−·and H2O2, and malondialdehyde content under drought. Under treatments with foliar spraying with abscisic acid (ABA), drought tolerance of both transgenic line Y7-1 overexpressing ZmPMP3g and wild type Ye478 was enhanced, of which Y7-1 showed an increased endogenous ABA and decreased endogenous gibberellin (GA) 1 (significantly) and GA3 (very slightly but not significantly) and Ye478 had a relatively lower ABA and no changes in GA1 and GA3. ZmPMP3g overexpression in Y7-1 affected the expression of multiple key transcription factor genes in ABA-dependent and -independent drought signaling pathways. These results indicate that ZmPMP3g overexpression plays a role in maize drought tolerance by harmonizing ABA-GA1-GA3 homeostasis/balance, improving root growth, enhancing antioxidant capacity, maintaining membrane lipid integrity, and regulating intracellular osmotic pressure. A working model on ABA-GA-ZmPMP3g was proposed and discussed.
Assessment of the impacts of climat change on water supply system pipe failures
Authors: Fan Xudong , Zhang Xijin , Yu Allen , Speitel Matthew , Yu Xiong
Published: May 2023

Climate change is projected to have profound impacts on the resilience and sustainability of built infrastructure. This study aims to understand the impacts of climate change on water supply systems and to facilitate adaptive actions. A premium database maintained by the Cleveland Water Division, Cleveland, Ohio, USA is analyzed. It contains 29,621 pipe failure records of 51,832 pipes over the past 30 years, representing one of the largest dataset in current literature. From the database, pipe failure rate models have been developed for water pipes made of different types of materials at different ages. The influence of climate (temperature and precipitation) on fragility of water pipes are obtained. Based on the developed climate-fragility failure rate models, the impacts of climate change on the water systems located in different geographic regions are evaluated by predicting the failure rate and number of failures in the water systems in the next 80 years (2020 to 2100). Climate models are used to predict weather under different climate change scenarios. The results demonstrate that the impacts of climate change on water supply system are likely complicated and are dependent upon factors such as the geographic location, pipe material, pipe age, and maintenance strategies. Water pipes in the cold regions may experience fewer number breaks due to the warmer weather and less severe winter, whereas those located in the hot regions may experience more failures associated with more corrosion. Different pipe replacement strategies are compared, which demonstrate the importance of considering the aging of water supply system in future maintenance decisions. This study enriches current understandings on the impacts of climate change on the water systems. The results will help water utilities to design climate change adaptation strategies.
The expression pattern of pyruvate dehydrogenase kinases predicts prognosis and correlates with immune exhaustion in clear cell renal cell carcinoma
Authors: Nunes-Xavier Caroline E. , Emaldi Maite , Mingo Janire , Øyjord Tove , Mælandsmo Gunhild M. , Fodstad Øystein , Errarte Peio , Larrinaga Gorka , Llarena Roberto , López José I. , Pulido Rafael
Published: May 2023

Renal cancer cells constitute a paradigm of tumor cells with a glycolytic reprogramming which drives metabolic alterations favouring cell survival and transformation. We studied the expression and activity of pyruvate dehydrogenase kinases (PDK1-4), key enzymes of the energy metabolism, in renal cancer cells. We analysed the expression, subcellular distribution and clinicopathological correlations of PDK1-4 by immunohistochemistry of tumor tissue microarray samples from a cohort of 96 clear cell renal cell carcinoma (ccRCC) patients. Gene expression analysis was performed on whole tumor tissue sections of a subset of ccRCC samples. PDK2 and PDK3 protein expression in tumor cells correlated with lower patient overall survival, whereas PDK1 protein expression correlated with higher patient survival. Gene expression analysis revealed molecular association of PDK2 and PDK3 expression with PI3K signalling pathway, as well as with T cell infiltration and exhausted CD8 T cells. Inhibition of PDK by dichloroacetate in human renal cancer cell lines resulted in lower cell viability, which was accompanied by an increase in pAKT. Together, our findings suggest a differential role for PDK enzymes in ccRCC progression, and highlight PDK as actionable metabolic proteins in relation with PI3K signalling and exhausted CD8 T cells in ccRCC.
Modelling the reopen strategy from dynamic zero-COVID in China considering the sequela and reinfection
Authors: Wu Sijin , Huang Zhejun , Grant-Muller Susan , Gu Dongfeng , Yang Lili
Published: May 2023

Although the dynamic zero-COVID policy has effectively controlled virus spread in China, China has to face challenges in balancing social-economic burdens, vaccine protection, and the management of long COVID symptoms. This study proposed a fine-grained agent-based model to simulate various strategies for transitioning from a dynamic zero-COVID policy with a case study in Shenzhen. The results indicate that a gradual transition, maintaining some restrictions, can mitigate infection outbreaks. However, the severity and duration of epidemics vary based on the strictness of the measures. In contrast, a more direct transition to reopening may lead to rapid herd immunity but necessitate preparedness for potential sequelae and reinfections. Policymakers should assess healthcare capacity for severe cases and potential long-COVID symptoms and determine the most suitable approach tailored to local conditions.
Denoising diffusion probabilistic models for 3D medical image generation
Authors: Khader Firas , Müller-Franzes Gustav , Tayebi Arasteh Soroosh , Han Tianyu , Haarburger Christoph , Schulze-Hagen Maximilian , Schad Philipp , Engelhardt Sandy , Baeßler Bettina , Foersch Sebastian , Stegmaier Johannes , Kuhl Christiane , Nebelung Sven , Kather Jakob Nikolas , Truhn Daniel
Published: May 2023

Recent advances in computer vision have shown promising results in image generation. Diffusion probabilistic models have generated realistic images from textual input, as demonstrated by DALL-E 2, Imagen, and Stable Diffusion. However, their use in medicine, where imaging data typically comprises three-dimensional volumes, has not been systematically evaluated. Synthetic images may play a crucial role in privacy-preserving artificial intelligence and can also be used to augment small datasets. We show that diffusion probabilistic models can synthesize high-quality medical data for magnetic resonance imaging (MRI) and computed tomography (CT). For quantitative evaluation, two radiologists rated the quality of the synthesized images regarding "realistic image appearance", "anatomical correctness", and "consistency between slices". Furthermore, we demonstrate that synthetic images can be used in self-supervised pre-training and improve the performance of breast segmentation models when data is scarce (Dice scores, 0.91 [without synthetic data], 0.95 [with synthetic data]).
An inducible model for genetic manipulation and fate-tracing of PDGFRβ-expressing fibrogenic cells in the liver
Authors: Hamberger Florian , Mederacke Young-Seon , Mederacke Ingmar
Published: May 2023

Myofibroblasts are the source of extracellular matrix protein during liver fibrogenesis. Fibroblasts, hepatic stellate cells (HSCs) and vascular smooth muscle cells are mesenchymal subpopulations in the liver that are characterized by the expression of PDGFRβ and contribute to the pool of these myofibroblasts. Conditional knockout models are important to better understand the function of specific liver cell populations including mesenchymal cells. While there is a limited number of constitutive mouse models for liver mesenchymal cell specific transgene expression, there is no established model for inducible gene targeting in HSCs or PDGFRβ-expressing mesenchymal cell populations in the liver. To address this, we investigated whether the tamoxifen inducible PDGFRβ-P2A-CreERT2 mouse can be used as a reliable tool to specifically express transgens in liver mesenchymal cells. Our data demonstrate, that PDGFRβ-P2A-CreERT2 specifically and efficiently marks over 90% of retinoid positive HSCs in healthy and fibrotic liver in mice upon tamoxifen injection, and that those cells give rise to Col1a1-expressing myofibroblasts in different models of liver fibrosis. Together with a negligible background recombination of only about 0.33%, this confirms that the PDGFRβ-P2A-CreERT2 mouse is nearly as efficient as established constitutive LratCre and PDGFRβ-Cre mouse models for recombination in HSCs, and that it is a powerful model for mesenchymal liver cell studies that require an inducible Cre approach.
Comparison of biomarkers of exposure among US adult smokers, users of electronic nicotine delivery systems, dual users and nonusers, 2018–2019
Authors: Holt Nathan M. , Shiffman Saul , Black Ryan A. , Goldenson Nicholas I. , Sembower Mark A. , Oldham Michael J.
Published: May 2023

The harm caused by cigarette smoking is overwhelmingly due to byproducts of tobacco combustion. Electronic Nicotine Delivery Systems (ENDS) provide nicotine to users without combustion, and may support tobacco harm reduction among cigarette smokers who would not otherwise quit in the near term. Analyses of Wave 5 of the Population Assessment of Tobacco and Health (PATH) Study compared biomarkers of exposure (BOE) levels for nicotine, 3 metals, 2 tobacco-specific nitrosamines and 14 smoking-related volatile organic compounds in 151 exclusive ENDS users, 1341 exclusive cigarette smokers, 115 dual users (cigarettes and ENDS), and 1846 past 30-day nonusers of tobacco, adjusting for demographics. Nicotine exposure in ENDS users and dual users did not significantly differ from smokers. Among ENDS users, 16 of 18 other BOEs were significantly lower than smokers’; 9 BOEs were not significantly different from nonusers. Among dual users smoking < 10 cigarettes/day, 15 of 18 non-nicotine BOEs were significantly lower than smokers’, whereas in dual users smoking ≥ 10 cigarettes per day none of the BOEs significantly differed from smokers’. In this representative sample of US adults, exclusive use of ENDS (vs. cigarette smoking) was associated with much lower exposures to many harmful chemicals associated with smoking-related disease. BOE levels in dual users were directly related to their cigarette consumption. These BOE data provide further evidence that ENDS expose users to substantially lower levels of toxicants than combustible cigarettes, confirming their potential for harm reduction.
Succinylation-associated lncRNA signature to predict the prognosis of colon cancer based on integrative bioinformatics analysis
Authors: Zhang Si-ming , Shen Cheng , Gu Jue , Li Jing , Jiang Xiaohui , Wu Zhijun , Shen Aiguo
Published: May 2023

Colon cancer (CC) has a poor 5-year survival rate though the treatment techniques and strategies have been improved. Succinylation and long noncoding RNAs (lncRNAs) have prognostic value for CC patients. We analyzed and obtained succinylation-related lncRNA by co-expression in CC. A novel succinylation-related lncRNA model was developed by univariate and Least absolute shrinkage and selection operator (Lasso) regression analysis and we used principal component analysis (PCA), functional enrichment annotation, tumor immune environment, drug sensitivity and nomogram to verify the model, respectively. Six succinylation-related lncRNAs in our model were finally confirmed to distinguish the survival status of CC and showed statistically significant differences in training set, testing set, and entire set. The prognosis of with this model was associated with age, gender, M0 stage, N2 stage, T3 + T4 stage and Stage III + IV. The high-risk group showed a higher mutation rate than the low-risk group. We constructed a model to predict overall survival for 1-, 3-, and 5-year with AUCs of 0.694, 0.729, and 0.802, respectively. The high-risk group was sensitive to Cisplatin and Temozolomide compounds. Our study provided novel insights into the value of the succinylation-related lncRNA signature as a predictor of prognosis, which had high clinical application value in the future.
Weight-loss behaviors before pregnancy associate with increased risk of postpartum depression from the Japan Environment and Children’s Study
Authors: Taniguchi Saki , Masumoto Toshio , Kurozawa Youichi
Published: May 2023

No studies showed the association between weight-loss behaviors before pregnancy and postpartum depression (PPD). We analyzed data from the nation-wide birth cohort study, the Japan Environment and Children’s Study. Self-administrated questionnaires answered by 62,446 women was analyzed using logistic regression analysis. PPD was assessed using the Edinburgh Postnatal Depression Scale at 1 month after delivery. Women using at least one weight-loss method had higher risk of PPD than women using no weight-loss methods [women without antenatal psychological distress according to Kessler 6-Item Psychological Distress score: adjusted odds ratio (aOR) 1.318, 95% confidence interval (CI) 1.246–1.394; women with antenatal psychological distress: aOR 1.250, 95% CI 0.999–1.565]. Using extremely unhealthy weight-loss methods was associated with PPD compared with no use of each weight-loss method (vomiting after eating: aOR 1.743, 95% CI 1.465–2.065; smoking: aOR 1.432, 95% CI 1.287–1.591; taking diet pills: aOR 1.308, 95% CI 1.122–1.520). The association between weight-loss behaviors and PPD varied according to pre-pregnancy BMI. In normal-weight women, the weight-loss method score, which indicates the degree of weight-loss method use, was associated with PPD. These results indicate using weight-loss methods before pregnancy is associated with an increased risk of PPD in Japanese women.
Use of machine learning to assess the prognostic utility of radiomic features for in-hospital COVID-19 mortality
Authors: Sun Yuming , Salerno Stephen , He Xinwei , Pan Ziyang , Yang Eileen , Sujimongkol Chinakorn , Song Jiyeon , Wang Xinan , Han Peisong , Kang Jian , Sjoding Michael W. , Jolly Shruti , Christiani David C. , Li Yi
Published: May 2023

As portable chest X-rays are an efficient means of triaging emergent cases, their use has raised the question as to whether imaging carries additional prognostic utility for survival among patients with COVID-19. This study assessed the importance of known risk factors on in-hospital mortality and investigated the predictive utility of radiomic texture features using various machine learning approaches. We detected incremental improvements in survival prognostication utilizing texture features derived from emergent chest X-rays, particularly among older patients or those with a higher comorbidity burden. Important features included age, oxygen saturation, blood pressure, and certain comorbid conditions, as well as image features related to the intensity and variability of pixel distribution. Thus, widely available chest X-rays, in conjunction with clinical information, may be predictive of survival outcomes of patients with COVID-19, especially older, sicker patients, and can aid in disease management by providing additional information.
New, fast and cheap prediction tests for BRCA1 gene mutations identification in clinical samples
Authors: Gajda-Walczak Aleksandra , Potęga Agnieszka , Kowalczyk Agata , Sek Slawomir , Zięba Sebastian , Kowalik Artur , Kudelski Andrzej , Nowicka Anna M.
Published: May 2023

Despite significant progress in cancer therapy, cancer is still the second cause of mortality in the world. The necessity to make quick therapeutic decisions forces the development of procedures allowing to obtain a reliable result in a quick and unambiguous manner. Currently, detecting predictive mutations, including BRCA1, is the basis for effectively treating advanced breast cancer. Here, we present new insight on gene mutation detection. We propose a cheap BRCA1 mutation detection tests based on the surface plasmon resonance (SPR) or quartz crystal microbalance with energy dissipation (QCM-D) response changes recorded during a hybridization process of an oligonucleotide molecular probe with DNA fragments, with and without the BRCA1 mutation. The changes in the morphology of the formed DNA layer caused by the presence of the mutation were confirmed by atomic force microscopy. The unique property of the developed SPR and QCM tests is really short time of analysis: ca. 6 min for SPR and ca. 25 min for QCM. The proposed tests have been verified on 22 different DNA extracted from blood leukocytes collected from cancer patients: 17 samples from patients with various BRCA1 gene mutation variants including deletion, insertion and missense single-nucleotide and 5 samples from patients without any BRCA1 mutation. Our test is a response to the need of medical diagnostics for a quick, unambiguous test to identify mutations of the BRCA1 gene, including missense single-nucleotide (SNPs).
Microtubule depolymerization contributes to spontaneous neurotransmitter release in vitro
Authors: Velasco Cecilia D. , Santarella-Mellwig Rachel , Schorb Martin , Gao Li , Thorn-Seshold Oliver , Llobet Artur
Published: May 2023

Microtubules are key to multiple neuronal functions involving the transport of organelles, however, their relationship to neurotransmitter release is still unresolved. Here, we show that microtubules present in the presynaptic compartment of cholinergic autaptic synapses are dynamic. To investigate how the balance between microtubule growth and shrinkage affects neurotransmission we induced synchronous microtubule depolymerization by photoactivation of the chemical inhibitor SBTub3. The consequence was an increase in spontaneous neurotransmitter release. An analogous effect was obtained by dialyzing the cytosol with Kif18A, a plus-end-directed kinesin with microtubule depolymerizing activity. Kif18A also inhibited the refilling of the readily releasable pool of synaptic vesicles during high frequency stimulation. The action of Kif18A was associated to one order of magnitude increases in the numbers of exo-endocytic pits and endosomes present in the presynaptic terminal. An enhancement of spontaneous neurotransmitter release was also observed when neurons were dialyzed with stathmin-1, a protein with a widespread presence in the nervous system that induces microtubule depolymerization. Taken together, these results support that microtubules restrict spontaneous neurotransmitter release as well as promote the replenishment of the readily releasable pool of synaptic vesicles.
CapsNet-MHC predicts peptide-MHC class I binding based on capsule neural networks
Authors: Kalemati Mahmood , Darvishi Saeid , Koohi Somayyeh
Published: May 2023

The Major Histocompatibility Complex (MHC) binds to the derived peptides from pathogens to present them to killer T cells on the cell surface. Developing computational methods for accurate, fast, and explainable peptide-MHC binding prediction can facilitate immunotherapies and vaccine development. Various deep learning-based methods rely on separate feature extraction from the peptide and MHC sequences and ignore their pairwise binding information. This paper develops a capsule neural network-based method to efficiently capture the peptide-MHC complex features to predict the peptide-MHC class I binding. Various evaluations confirmed our method outperformance over the alternative methods, while it can provide accurate prediction over less available data. Moreover, for providing precise insights into the results, we explored the essential features that contributed to the prediction. Since the simulation results demonstrated consistency with the experimental studies, we concluded that our method can be utilized for the accurate, rapid, and interpretable peptide-MHC binding prediction to assist biological therapies.
Coordination polymers based on di-9,10-(pyridine-4-yl)-anthracene: selective adsorption of CO2 and fluorescent properties
Authors: Xi Ji-Ming , Zhu Rui , Teng Yu-Kang , Wu Qian , Xu Meng-Yuan , Zhang Rui , Lu Zhen-Zhong , Huang Ling
Published: May 2023

Porous coordination polymers were synthesized for adsorbing carbon dioxide with high selectivity.
Using physical property surrogate models to perform accelerated multi-fidelity optimization of force field parameters
Authors: Madin Owen C. , Shirts Michael R.
Published: May 2023

We present a multi-fidelity method for optimizing nonbonded force field parameters against physical property data. Leveraging fast surrogate models, we accelerate the parameter search and find novel solutions that improve force field performance.
Heterogeneity in enzyme/metal–organic framework composites for CO2transformation reactions
Authors: Shu Ying , Liang Weibin , Huang Jun
Published: May 2023

Heterogeneity benefits enzyme/MOF design. In this review, our perspective on the research challenges and future directions for biocatalytic CO2 conversion using MOF-based biocatalysts are discussed.
Rational design of covalent organic frameworks with high capacity and stability as a lithium-ion battery cathode
Authors: Luo Derong , Zhang Jing , Zhao Huizi , Xu Hai , Dong Xiaoyu , Wu Langyuan , Ding Bing , Dou Hui , Zhang Xiaogang
Published: May 2023

The designed NTCDI-COF with a triangular topological structure exhibits impressive electrochemical performance as a cathode material for lithium-ion batteries.
Chlorine-radical-mediated C–H oxygenation reaction under light irradiation
Authors: Itabashi Yuki , Asahara Haruyasu , Ohkubo Kei
Published: May 2023

This feature article summarizes the C–H oxygenation reaction involving chlorine radicals generated by light irradiation.
Engineering ketoreductases for the enantioselective synthesis of chiral alcohols
Authors: Qiao Li , Luo Zhiyuan , Chen Haomin , Zhang Pengfei , Wang Anming , Sheldon Roger A.
Published: May 2023

This review summarises the use of engineered ketoreductases (KREDS), both as whole microbial cells and isolated enzymes, in the highly enantiospecific reduction of prochiral ketones.
Polyprotein synthesis: a journey from the traditional pre-translational method to modern post-translational approaches for single-molecule force spectroscopy
Authors: Kaur Veerpal , Garg Surbhi , Rakshit Sabyasachi
Published: May 2023

The evolutionary journey of polyprotein synthesis to ease and expedite single-molecule force spectroscopy studies.
Recent advances in organic donor–acceptor cocrystals: design, synthetic approaches, and optical applications
Authors: Liu Hui-Ying , Li Ya-Cheng , Wang Xue-Dong
Published: May 2023

The recent progress in optical applications of organic donor–acceptor co-crystals is reviewed in terms of material design, synthetic approach and future perspectives.
Mesoporous carbon-supported flower-like Mn-doped Ni–Co layered double hydroxides with high cycling capacitance retention for supercapacitors
Authors: Ma Jinyu , Sun Qing , Jing Chuan , Ling Faling , Tang Xiao , Li Yanhong , Wang Yongjie , Jiang Sha , Yao Kexin , Zhou Xianju
Published: May 2023

SAC@Ni2Co0.95Mn0.05-LDH displayed excellent cycling stability (83.76% after 50 000 cycles), making it well-suited for efficient wind energy storage and conversion with promising practical applications.
Enantioselective amino acid interactions in solution
Authors: Watanabe Natsuki , Shoji Mitsuo , Miyagawa Koichi , Hori Yuta , Boero Mauro , Umemura Masayuki , Shigeta Yasuteru
Published: May 2023

Dimerization energies of amino acids in solution are investigated via first-principles calculations, and the results provide molecular insights into the enantioselectivity of their crystals.
Luminescence-based detection and identification of illicit drugs
Authors: Chen M. , Burn P. L. , Shaw P. E.
Published: May 2023

This perspective describes current state-of-the-art solution and vapour phase detection of illicit drugs using luminescent sensing technologies, including materials and mechanisms.
Luminescent and magnetic [TbEu] 2D metal–organic frameworks
Authors: Bartolomé E. , Arauzo A. , Fuertes S. , Navarro-Spreafica L. , Sevilla P. , Fernández Cortés H. , Settineri N. , Teat S. J. , Sañudo E. C.
Published: May 2023

We report the synthesis and magneto-optical characterization of multifunctional heterometallic 2D MOFs, [TbxEu1−x(MeCOO)(PhCOO)2], that combine luminescence and SMM properties and afford exfoliation by sonication.
Computational analysis of metal–metal bonded dimetal tetrabenzoate redox potentials in the context of ammonia oxidation electrocatalysis
Authors: Pavelic Alex M. , Trenerry Michael J. , Berry John F.
Published: May 2023

Density functional theory is used to predict trends in the redox potentials and electronic structures of metal-metal bonded paddlewheel complexes that show promise as electrocatalysts for ammonia oxidation reactivity.
Easy-axis magnetic anisotropy in tetragonally elongated cobalt(ii) complexes beyond the spin-Hamiltonian formalism
Authors: Mičová Romana , Rajnák Cyril , Titiš Ján , Bieńko Alina , Moncoľ Ján , Samoľová Erika , Boča Roman
Published: May 2023

Complexes under study exhibit field-supported SMR. For 1, the relaxation time at T = 2.0 K is τHF = 20 and 2 ms at the applied field BDC = 0.15 and 0.35 T, respectively. For 2 at T = 2.0 K and BDC = 0.1 T, the relaxation time is τHF = 6 ms.
Bigels constructed from hybrid gelator systems: bulk phase-interface stability and 3D printing
Authors: Guo Zhixiu , Chen Zhujian , Meng Zong
Published: May 2023

In this study, edible bigels with different ratios of beeswax-based oleogel to gellan gum-based hydrogel were developed and characterized.
Green materials with promising applications: cyclodextrin-based deep eutectic supramolecular polymers
Authors: Zhang Jingyu , Yao Liping , Li Shang , Li Shiqi , Wu Yongsong , Li Zuguang , Qiu Hongdeng
Published: May 2023

Binary DESPs and ternary DESPs are used for the separation of target compounds and as efficient adhesive materials.