bluuebunny/crossref_metadata_2025 huggingface dataset:
Structure of a membrane-bound menaquinol:organohalide oxidoreductase
Authors: Cimmino Lorenzo , Duarte Américo G. , Ni Dongchun , Ekundayo Babatunde E. , Pereira Inês A. C. , Stahlberg Henning , Holliger Christof , Maillard Julien
Published: November 2023

Organohalide-respiring bacteria are key organisms for the bioremediation of soils and aquifers contaminated with halogenated organic compounds. The major players in this process are respiratory reductive dehalogenases, corrinoid enzymes that use organohalides as substrates and contribute to energy conservation. Here, we present the structure of a menaquinol:organohalide oxidoreductase obtained by cryo-EM. The membrane-bound protein was isolated from Desulfitobacterium hafniense strain TCE1 as a PceA2B2 complex catalysing the dechlorination of tetrachloroethene. Two catalytic PceA subunits are anchored to the membrane by two small integral membrane PceB subunits. The structure reveals two menaquinone molecules bound at the interface of the two different subunits, which are the starting point of a chain of redox cofactors for electron transfer to the active site. In this work, the structure elucidates how energy is conserved during organohalide respiration in menaquinone-dependent organohalide-respiring bacteria.
Cathepsin-facilitated invasion of BMI1-high hepatocellular carcinoma cells drives bile duct tumor thrombi formation
Authors: Xu Lei-Bo , Qin Yu-Fei , Su Liangping , Huang Cheng , Xu Qiuping , Zhang Rui , Shi Xiang-De , Sun Ruipu , Chen Jiali , Song Zhixiao , Jiang Xue , Shang Lihuan , Xiao Gang , Kong Xiangzhan , Liu Chao , Wong Ping-Pui
Published: November 2023

Bile duct tumor thrombosis (BDTT) is a complication mostly observed in patients with advanced hepatocellular carcinoma (HCC), causing jaundice and associated with poor clinical outcome. However, its underlying molecular mechanism is unclear. Here, we develop spontaneous preclinical HCC animal models with BDTT to identify the role of BMI1 expressing tumor initiating cells (BMI1high TICs) in inducing BDTT. BMI1 overexpression transforms liver progenitor cells into BMI1high TICs, which possess strong tumorigenicity and increased trans-intrahepatic biliary epithelial migration ability by secreting lysosomal cathepsin B (CTSB). Orthotopic liver implantation of BMI1high TICs into mice generates tumors and triggers CTSB mediated bile duct invasion to form tumor thrombus, while CTSB inhibitor treatment prohibits BDTT and extends mouse survival. Clinically, the elevated serum CTSB level determines BDTT incidence in HCC patients. Mechanistically, BMI1 epigenetically up-regulates CTSB secretion in TICs by repressing miR-218-1-3p expression. These findings identify a potential diagnostic and therapeutic target for HCC patients with BDTT.
Database of segmentations and surface models of bones of the entire lower body created from cadaver CT scans
Authors: Fischer Maximilian C. M.
Published: November 2023

The range of applications of digital surface models of the bones in science and industry is wide. Three-dimensional reconstructions of bones are used in biomechanics, biomedical engineering, medical image processing, orthopedics, traumatology, radiology, patient education, anatomy, anthropometry, forensic anthropology, ergonomics, usability and human factors engineering, or accident and injury analysis and prevention. No open access database or repository of skeletal surface models of the full lower extremities exists. Therefore, the objective of this publication was to provide access to consistent complete bone models of the pelvis and lower limbs of multiple subjects, including biometric data. Segmentations and surface models of the bones of the lower extremities of more than twenty subjects were created from open access postmortem whole-body computed tomography scans. The database provides a broad range of applications by giving access to the data of the complete process chain, from the raw medical imaging data through the segmentations to the surface models.
Quantification of rare somatic single nucleotide variants by droplet digital PCR using SuperSelective primers
Authors: Pablo-Fontecha Verónica , Hernández-Illán Eva , Reparaz Andrea , Asensio Elena , Morata Jordi , Tonda Raúl , Lahoz Sara , Parra Carolina , Lozano Juan José , García-Heredia Anabel , Martínez-Roca Alejandro , Beltran Sergi , Balaguer Francesc , Jover Rodrigo , Castells Antoni , Trullàs Ramon , Podlesniy Petar , Camps Jordi
Published: November 2023

Somatic single-nucleotide variants (SNVs) occur every time a cell divides, appearing even in healthy tissues at low frequencies. These mutations may accumulate as neutral variants during aging, or eventually, promote the development of neoplasia. Here, we present the SP-ddPCR, a droplet digital PCR (ddPCR) based approach that utilizes customized SuperSelective primers aiming at quantifying the proportion of rare SNVs. For that purpose, we selected five potentially pathogenic variants identified by whole-exome sequencing (WES) occurring at low variant allele frequency (VAF) in at-risk colon healthy mucosa of patients diagnosed with colorectal cancer or advanced adenoma. Additionally, two APC SNVs detected in two cancer lesions were added to the study for WES-VAF validation. SuperSelective primers were designed to quantify SNVs at low VAFs both in silico and in clinical samples. In addition to the two APC SNVs in colonic lesions, SP-ddPCR confirmed the presence of three out of five selected SNVs in the normal colonic mucosa with allelic frequencies ≤ 5%. Moreover, SP-ddPCR showed the presence of two potentially pathogenic variants in the distal normal mucosa of patients with colorectal carcinoma. In summary, SP-ddPCR offers a rapid and feasible methodology to validate next-generation sequencing data and accurately quantify rare SNVs, thus providing a potential tool for diagnosis and stratification of at-risk patients based on their mutational profiling.
Natural climate solutions provide robust carbon mitigation capacity under future climate change scenarios
Authors: Marvin David C. , Sleeter Benjamin M. , Cameron D. Richard , Nelson Erik , Plantinga Andrew J.
Published: November 2023

Natural climate solutions (NCS) are recognized as an important tool for governments to reduce greenhouse gas emissions and remove atmospheric carbon dioxide. Using California as a globally relevant reference, we evaluate the magnitude of biological climate mitigation potential from NCS starting in 2020 under four climate change scenarios. By mid-century NCS implementation leads to a large increase in net carbon stored, flipping the state from a net source to a net sink in two scenarios. Forest and conservation land management strategies make up 85% of all NCS emissions reductions by 2050, with agricultural strategies accounting for the remaining 15%. The most severe climate change impacts on ecosystem carbon materialize in the latter half of the century with three scenarios resulting in California ecosystems becoming a net source of carbon emissions under a baseline trajectory. However, NCS provide a strong attenuating effect, reducing land carbon emissions 41–54% by 2100 with total costs of deployment of 752–777 million USD annually through 2050. Rapid implementation of a portfolio of NCS interventions provides long-term investment in protecting ecosystem carbon in the face of climate change driven disturbances. This open-source, spatially-explicit framework can help evaluate risks to NCS carbon storage stability, implementation costs, and overall mitigation potential for NCS at jurisdictional scales.
Effects of filler on the microstructure and corrosion of similar and dissimilar gas inert tungsten arc welding aluminum alloys joints
Authors: Gadallah Elshafey Ahmed , El Aal Mohamed Ibrahim Abd , Mohamed Abdelkarim Yousif , El-Fahhar Hossam Hemdan
Published: November 2023

Welding of dissimilar aluminum alloys has been widely used in many industrial applications. However, the selection of filler type still attracts significant interest in the welding research area. The present work concerns the effect of filler metal on the microstructure and corrosion of weld joints of dissimilar aluminum alloys. AA 5083 and AA 6082 alloys were welded by tungsten inert gas welding (GTAW) using filler metals ER 4043 and ER 5356. The microstructure observations and the corrosion test of the weld joints were carried out. Solidification cracks were observed in the ER 4043 weld zone, whereas defect-free joints were obtained using a mix filler welding process. A galvanic corrosion was observed on the boundary between the filler rod ER 4043 weld zone and AA 5083 base alloy. From the corrosion standpoint of view, the using of ER 4043 electrodes is not preferred for welding 5000 series aluminum alloys, whereas ER 5356 filler electrode is more favorable than ER 4043 filler electrode either for dissimilar welding of AA 5083 and AA 6082 alloys or individual welding of both aluminum alloys. No galvanic corrosion is observed between ER 4043 fillers and AA 6082 base alloy.
Cryopreservation effect on DNA methylation profile in rainbow trout spermatozoa
Authors: El Kamouh Marina , Brionne Aurélien , Sayyari Amin , Laurent Audrey , Labbé Catherine
Published: November 2023

Spermatozoa are the cells that are most commonly used for cryopreservation of valuable genetic resources in aquaculture. It is known that fish spermatozoa transmit to the embryo not only their genetic but also their epigenetic profile, especially DNA methylation. Therefore, any alteration of the DNA methylation profile in spermatozoa induces the risk of transmitting epigenetic alterations to the offspring. The aim of this study was to assess the effect of cryopreservation on DNA methylation in rainbow trout spermatozoa. To trigger variable cellular response after freezing–thawing, spermatozoa from mature males were cryopreserved with dimethyl sulfoxide, methanol or glycerol as cryoprotectant. We observed that dimethyl sulfoxide was the best to preserve thawed spermatozoa functions. Methanol only slightly preserved all the cellular parameters, while glycerol failed to protect motility and fertilization ability. The consequences on DNA methylation were assessed using Reduced Representation Bisulfite Sequencing (RRBS). Sperm cryopreservation did not thoroughly impact DNA methylation, although 335–564 differentially methylated cytosines were characterized depending on the cryoprotectant. Very few of them were shared between cryoprotectants, and no correlation with the extent of cellular damage was found. Our study showed that DNA methylation was only slightly altered after sperm cryopreservation, and this may render further analysis of the risk for the progeny very challenging.
External validation of clinical severity scores to guide referral of paediatric acute respiratory infections in resource-limited primary care settings
Authors: Chandna Arjun , Mwandigha Lazaro , Koshiaris Constantinos , Limmathurotsakul Direk , Nosten Francois , Lubell Yoel , Perera-Salazar Rafael , Turner Claudia , Turner Paul
Published: November 2023

Accurate and reliable guidelines for referral of children from resource-limited primary care settings are lacking. We identified three practicable paediatric severity scores (the Liverpool quick Sequential Organ Failure Assessment (LqSOFA), the quick Pediatric Logistic Organ Dysfunction-2, and the modified Systemic Inflammatory Response Syndrome) and externally validated their performance in young children presenting with acute respiratory infections (ARIs) to a primary care clinic located within a refugee camp on the Thailand-Myanmar border. This secondary analysis of data from a longitudinal birth cohort study consisted of 3010 ARI presentations in children aged ≤ 24 months. The primary outcome was receipt of supplemental oxygen. We externally validated the discrimination, calibration, and net-benefit of the scores, and quantified gains in performance that might be expected if they were deployed as simple clinical prediction models, and updated to include nutritional status and respiratory distress. 104/3,010 (3.5%) presentations met the primary outcome. The LqSOFA score demonstrated the best discrimination (AUC 0.84; 95% CI 0.79–0.89) and achieved a sensitivity and specificity > 0.80. Converting the scores into clinical prediction models improved performance, resulting in ~ 20% fewer unnecessary referrals and ~ 30–50% fewer children incorrectly managed in the community. The LqSOFA score is a promising triage tool for young children presenting with ARIs in resource-limited primary care settings. Where feasible, deploying the score as a simple clinical prediction model might enable more accurate and nuanced risk stratification, increasing applicability across a wider range of contexts.
Towards a greater engagement of universities in addressing climate change challenges
Authors: Leal Filho Walter , Weissenberger Sebastian , Luetz Johannes M. , Sierra Javier , Simon Rampasso Izabela , Sharifi Ayyoob , Anholon Rosley , Eustachio Joao Henrique Paulinho Pires , Kovaleva Marina
Published: November 2023

Many higher education institutions around the world are engaged in efforts to tackle climate change. This takes place by not only reducing their own carbon footprint but also by educating future leaders and contributing valuable research and expertise to the global effort to combat climate change. However, there is a need for studies that identify the nature of their engagement on the topic, and the extent to which they are contributing towards addressing the many problems associated with climate change. Against this background, this paper describes a study that consisted of a review of the literature and the use of case studies, which outline the importance of university engagement in climate change and describe its main features. The study identified the fact that even though climate change is a matter of great relevance to universities, its coverage in university programmes is not as wide as one could expect. Based on the findings, the paper also lists the challenges associated with the inclusion of climate change in university programmes. Finally, it describes some of the measures which may be deployed in order to maximise the contribution of higher education towards handling the challenges associated with a changing climate.
Structure–activity studies of Streptococcus pyogenes enzyme SpyCEP reveal high affinity for CXCL8 in the SpyCEP C-terminal
Authors: Pearson Max , Haslam Carl , Fosberry Andrew , Jones Emma J. , Reglinski Mark , Reeves Lucy , Edwards Robert J. , Lawrenson Richard Ashley , Brown Jonathan C. , Mossakowska Danuta , Pease James Edward , Sriskandan Shiranee
Published: November 2023

The Streptococcus pyogenes cell envelope protease (SpyCEP) is vital to streptococcal pathogenesis and disease progression. Despite its strong association with invasive disease, little is known about enzymatic function beyond the ELR+ CXC chemokine substrate range. As a serine protease, SpyCEP has a catalytic triad consisting of aspartate (D151), histidine (H279), and serine (S617) residues which are all thought to be mandatory for full activity. We utilised a range of SpyCEP constructs to investigate the protein domains and catalytic residues necessary for enzyme function. We designed a high-throughput mass spectrometry assay to measure CXCL8 cleavage and applied this for the first time to study the enzyme kinetics of SpyCEP. Results revealed a remarkably low Michaelis-Menton constant (KM) of 82 nM and a turnover of 1.65 molecules per second. We found that an N-terminally-truncated SpyCEP C-terminal construct containing just the catalytic dyad of H279 and S617 was capable of cleaving CXCL8 with a similar KM of 55 nM, albeit with a reduced substrate turnover of 2.7 molecules per hour, representing a 2200-fold reduction in activity. We conclude that the SpyCEP C-terminus plays a key role in high affinity substrate recognition and binding, but that the N-terminus is required for full catalytic activity.
Network diffusion model reveals recovery multipliers and heterogeneous spatial effects in post-disaster community recovery
Authors: Liu Chia-Fu , Mostafavi Ali
Published: November 2023

Community recovery from hazards occurs through various diffusion processes within social and spatial networks of communities. Existing knowledge regarding the diffusion of recovery in community socio-spatial networks, however, is rather limited. To bridge this gap, we created a network diffusion model to characterize the unfolding of population activity recovery in spatial networks of communities. In particular, this study aims to answer the research question “To what extent can the diffusion model capture the spatial patterns of recovery?” Using population activity recovery data derived from location-based information associated with 2017 Hurricane Harvey in the Houston area, we parameterized the threshold-based network diffusion model using the genetic algorithm and then simulated the recovery diffusion process. The results show that the spatial effects of recovery are rather heterogeneous across different areas; some spatial areas demonstrate a greater spatial effect in their recovery. Also, the results show that low-income and minority areas are community recovery multipliers; with faster recovery in these areas corresponding to accelerated recovery for the entire community. Hence, prioritizing these areas in resource allocation during recovery has the potential to accelerate could expedite the recovery of the entire community’s recovery process while promoting recovery equality and equity.
Impacts of morphology parameters on the risk of rupture in intracranial aneurysms: statistical and computational analyses
Authors: Wang Yujing , Jin Jing , Chen Jie , Chen Peng , Abdollahi Seyyed Amirreza
Published: November 2023

The hemodynamic analysis of the blood stream inside the cerebral aneurysms reveals the risk of the aneurysm rupture. In addition, the high risk region prone to rupture would be determined by the hemodynamic analysis of the blood. In present article, computational fluid dynamic is used for the investigation of the hemodynamic effects on the aneurysm wall and risk of rupture. This study tries to find the connection between the risk of rupture with three geometrical features of aneurysm i.e., Ellipsoid Max semi-axis, Size ratio and Tortuosity. Statistical analysis is done over 30 different ruptured /unruptured ICA aneurysms to find meaningful relation between selected geometrical factors and rupture risk. The hemodynamic analysis is done over four distinct aneurysm models to attain more details on effects of chosen geometrical factors. The results of simulations indicate that the Ellipsoid Max semi-axis have meaningful impacts on the risk of rupture.
Assessing sugar-sweetened beverage consumption in early pregnancy using a substance abuse framework
Authors: Ker Chin-Ru , Yang Hao-Ching , Wang Shih-Han , Chan Te-Fu
Published: November 2023

Sugar-sweetened beverages (SSB) are previously reported to jeopardize maternal fetal health, most well-known for gestational diabetes, childhood obesity, and cognitive impairment. Although warnings and diet recommendations urge pregnant women to consume less SSB, there is no noticeable difference in their behavior. How and why reproductive women change their SSB consumption patterns were not investigated previously. Our study aims to investigate beverage consumption patterns and how these patterns change in pregnancy in the context of substance use disorder (SUD). We invited all pregnant women visiting the clinic to answer a structured 20-min questionnaire every trimester during the regular antennal visit. At the end of the study, 337 pregnant women aged over 20 participated. A total of 301 responses entered for final analysis, with a response rate of 89.3%. Our finding showed those with high DSM-5-TR scores reduced SSB intake after becoming pregnant, while those with mild or low DSM-5-TR scores increased SSB intake after becoming pregnant. The top 3 factors related to their SSB consumption were “use despite of known health hazard (n = 133)”, “increased desire to drink (n = 88)”, and “excessive time spent on seeking SSB (n = 85)”. The least reported factors were in the domains of social impairment (ranging from n = 3 to n = 26), pharmacologic effects (i.e., tolerance (n = 24) and withdrawal (n = 70). When participants reduced SSB consumption after becoming pregnant, their choice of beverages largely shifted to sugarless beverage but not much plain water. The result provided new insights in deciphering pregnant women’s psychomotor factors for SSB intake, which served as useful references for making clinical or even public health recommendations.
A low dietary sodium dose is associated with a more pronounced aldosterone response in normotensive than in hypertensive individuals
Authors: Graudal Niels , Hubeck-Graudal Thorbjørn , Jurgens Gesche
Published: November 2023

In this comprehensive meta-regression analysis encompassing 79 randomized controlled trials, we observed that in populations assigned to a high sodium intake level exceeding 94 mmol, there was no discernible link between plasma aldosterone levels and sodium intake. However, among populations with normal blood pressure subjected to a lower sodium intake, falling below 111 mmol (N = 1544), the association between sodium intake and plasma aldosterone levels manifested as a decrease of 192 pg/ml per 100 mmol of sodium (95% CI − 303 to − 81). In hypertensive populations (N = 1145), this association was less pronounced, with a reduction of 46 pg/ml per 100 mmol sodium, (95% CI − 112 to 20). Furthermore, in normotensive populations the plasma aldosterone increase associated with a decrease in sodium intake was 70 pg/ml per 100 mmol sodium (95% CI 27 to 113). In hypertensive populations, the observed increase was more modest, at 30 pg/ml per 100 mmol sodium, (95% CI 6.8 to 54). A limitation of this study lies in the absence of individual participant data. Our analysis included adjustments for potential effect-modifiers, encompassing bias estimation, which did not substantially alter these associations. One perspective of the present results may be to prompt a reconsideration of current sodium reduction recommendations.
Empagliflozin suppresses hedgehog pathway, alleviates ER stress, and ameliorates hepatic fibrosis in rats
Authors: Abdalla Nourihan , Abo-ElMatty Dina M. , Saleh Sami , Ghattas Maivel H. , Omar Nesreen Nabil
Published: November 2023

Worldwide mortality from hepatic fibrosis remains high, due to hepatocellular carcinoma and end stage liver failure. The progressive nature of hepatic fibrosis from inflammation to cicatrized tissues warrants subtle intervention with pharmacological agents that hold potential. Empagliflozin (Empa), a novel hypoglycemic drug with antioxidant and anti-inflammatory properties, has lately been proposed to have additional antifibrotic activities. In the current study, we examined the antifibrotic effect of the Empa through modulating the activity of hepatic stellate cells by hedgehog (Hh) pathway. We also assessed the markers of inflammatory response and endoplasmic reticulum (ER) stress. Male Albino rats were treated with either CCl4 (0.4 mg/kg twice/week) and/or Empa (10 mg/kg/day) for eight weeks. In this study, CCl4 rats had active Hh signaling as indicated by overexpression of Patched 1, Smoothened and Glioblastoma-2. CCl4 induced ER stress as CHOP expression was upregulated and ERAD was downregulated. CCl4-induced inflammatory response was demonstrated through increased levels of TNF-α, IL-6 and mRNA levels of IL-17 while undetectable expression of IL-10. Conversely, Empa elicited immunosuppression, suppressed the expression of Hh markers, and reversed markers of ER stress. In conclusion, Empa suppressed CCl4-induced Hh signaling and proinflammatory response, meanwhile embraced ER stress in the hepatic tissues, altogether provided hepatoprotection.
A gut microbial metabolite of linoleic acid ameliorates liver fibrosis by inhibiting TGF-β signaling in hepatic stellate cells
Authors: Kasahara Nanaho , Imi Yukiko , Amano Reina , Shinohara Masakazu , Okada Kumiko , Hosokawa Yusei , Imamori Makoto , Tomimoto Chiaki , Kunisawa Jun , Kishino Shigenobu , Ogawa Jun , Ogawa Wataru , Hosooka Tetsuya
Published: November 2023

The antidiabetic drug pioglitazone ameliorates insulin resistance by activating the transcription factor PPARγ. In addition to its blood glucose–lowering action, pioglitazone exerts pleiotropic effects including amelioration of nonalcoholic fatty liver disease (NAFLD)/nonalcoholic steatohepatitis (NASH). The mechanism by which pioglitazone achieves this latter effect has remained unclear, however. We here show that pioglitazone administration increases the amount of linoleic acid (LA) metabolites in adipose tissue of KK-Ay mice. These metabolites are produced by lactic acid bacteria in the gut, and pioglitazone also increased the fraction of Lactobacillus in the gut microbiota. Administration of the LA metabolite HYA (10-hydroxy-cis-12-octadecenoic acid) to C57BL/6 J mice fed a high-fat diet improved liver histology including steatosis, inflammatory cell infiltration, and fibrosis. Gene ontology analysis of RNA-sequencing data for the liver revealed that the top category for genes downregulated by HYA treatment was related to extracellular matrix, and the expression of individual genes related to fibrosis was confirmed to be attenuated by HYA treatment. Mechanistically, HYA suppressed TGF-β–induced Smad3 phosphorylation and fibrosis-related gene expression in human hepatic stellate cells (LX-2). Our results implicate LA metabolites in the mechanism by which pioglitazone ameliorates liver fibrosis, and they suggest that HYA is a potential therapeutic for NAFLD/NASH.
A community partitioning algorithm for cyberspace
Authors: Qi Kai , Zhang Heng , Zhou Yang , Liu Yifan , Li Qingxiang
Published: November 2023

Community partitioning is an effective technique for cyberspace mapping. However, existing community partitioning algorithm only uses the topological structure of the network to divide the community and disregards factors such as real hierarchy, overlap, and directionality of information transmission between communities in cyberspace. Consequently, the traditional community division algorithm is not suitable for dividing cyberspace resources effectively. Based on cyberspace community structure characteristics, this study introduces an algorithm that combines an improved local fitness maximization (LFM) algorithm with the PageRank (PR) algorithm for community partitioning on cyberspace resources, called PR-LFM. First, seed nodes are determined using degree centrality, followed by local community expansion. Nodes belonging to multiple communities undergo further partitioning so that they are retained in the community where they are most important, thus preserving the community’s original structure. The experimental data demonstrate good results in the resource division of cyberspace.
HLA allele-calling using multi-ancestry whole-exome sequencing from the UK Biobank identifies 129 novel associations in 11 autoimmune diseases
Authors: Butler-Laporte Guillaume , Farjoun Joseph , Nakanishi Tomoko , Lu Tianyuan , Abner Erik , Chen Yiheng , Hultström Michael , Metspalu Andres , Milani Lili , Mägi Reedik , Nelis Mari , Hudjashov Georgi ,   Estonian Biobank Research Team, Yoshiji Satoshi , Ilboudo Yann , Liang Kevin Y. H. , Su Chen-Yang , Willet Julian D. S. , Esko Tõnu , Zhou Sirui , Forgetta Vincenzo , Taliun Daniel , Richards J. Brent
Published: November 2023

The human leukocyte antigen (HLA) region on chromosome 6 is strongly associated with many immune-mediated and infection-related diseases. Due to its highly polymorphic nature and complex linkage disequilibrium patterns, traditional genetic association studies of single nucleotide polymorphisms do not perform well in this region. Instead, the field has adopted the assessment of the association of HLA alleles (i.e., entire HLA gene haplotypes) with disease. Often based on genotyping arrays, these association studies impute HLA alleles, decreasing accuracy and thus statistical power for rare alleles and in non-European ancestries. Here, we use whole-exome sequencing (WES) from 454,824 UK Biobank (UKB) participants to directly call HLA alleles using the HLA-HD algorithm. We show this method is more accurate than imputing HLA alleles and harness the improved statistical power to identify 360 associations for 11 auto-immune phenotypes (at least 129 likely novel), leading to better insights into the specific coding polymorphisms that underlie these diseases. We show that HLA alleles with synonymous variants, often overlooked in HLA studies, can significantly influence these phenotypes. Lastly, we show that HLA sequencing may improve polygenic risk scores accuracy across ancestries. These findings allow better characterization of the role of the HLA region in human disease.
Learning continuous models for continuous physics
Authors: Krishnapriyan Aditi S. , Queiruga Alejandro F. , Erichson N. Benjamin , Mahoney Michael W.
Published: November 2023

Dynamical systems that evolve continuously over time are ubiquitous throughout science and engineering. Machine learning (ML) provides data-driven approaches to model and predict the dynamics of such systems. A core issue with this approach is that ML models are typically trained on discrete data, using ML methodologies that are not aware of underlying continuity properties. This results in models that often do not capture any underlying continuous dynamics—either of the system of interest, or indeed of any related system. To address this challenge, we develop a convergence test based on numerical analysis theory. Our test verifies whether a model has learned a function that accurately approximates an underlying continuous dynamics. Models that fail this test fail to capture relevant dynamics, rendering them of limited utility for many scientific prediction tasks; while models that pass this test enable both better interpolation and better extrapolation in multiple ways. Our results illustrate how principled numerical analysis methods can be coupled with existing ML training/testing methodologies to validate models for science and engineering applications.
Synthesizing biomaterials in living organisms
Authors: Zhang Xiangyang , Wang Junxia , Zhang Ying , Yang Zhimou , Gao Jie , Gu Zhen
Published: November 2023

Synthesizing biomaterials from building blocks in living organisms.
Time-resolved radioluminescence of the Cu(i) cluster Cu4I62−. Different responses to photo, X-ray, β-ray and α-particle excitation
Authors: Garcia John V. , Guzman Camilo , Mikhailovsky Alexander A. , Devitt Sean , Tinsley James R. , DiBenedetto John A. , Ford Peter C.
Published: November 2023

The temporal response of radioluminescence from crystalline Cu4I62− salts displays an initial fast component owing to excited state densities generated by high energy radiation.
Synthesis without solvent: consequences for mechanochemical reactivity
Authors: Wenger Lauren E. , Hanusa Timothy P.
Published: November 2023

Solution-based reactions are a staple of synthetic chemistry—but what happens mechanochemically, when there is no solvent?
Interrogating the nature of aggregates formed in a model azine based ESIPT coupled AIE active probe: stark differences in photodynamics in the solid state and aggregates in water
Authors: Bhattacharyya Arghyadeep , Das Akash , Guchhait Nikhil
Published: November 2023

A novel ESIPT active Schiff base BNHMP showed AIE by equal extent of formation of H and J aggregates in water, as opposed to predominant J aggregates in solid state as evidenced from spectroscopic studies.
Thermal and electrical transport properties of two-dimensional Dirac graphenylene: a first-principles study
Authors: Zhang Changhong , Hou Chengyi , Lu Yi , Zhao Le , Wu Haorong , Song Hongyuan , Rong Ju , Yu Lan , Yu Xiaohua
Published: November 2023

Graphenylene has an unusually higher ZT at low temperature (0.5 at 300 K) than at high temperature (0.3 at 800 K) for n-type doping along the x-axis, contrary to the conventional view that higher ZT values exist in the high temperature range.
High-entropy alloys in electrocatalysis: from fundamentals to applications
Authors: Ren Jin-Tao , Chen Lei , Wang Hao-Yu , Yuan Zhong-Yong
Published: November 2023

In this review, we provide a comprehensive summary of recent advances in the synthesis strategies, design principles, and characterization technologies of high entropy alloys, and their applications in various electrocatalytic conversion reactions.
Control over borrowing hydrogen and acceptorless dehydrogenative coupling process for the Co(iii)–NHC catalysed chemoselective alkylation and cyclisation of 1,2-phenylenediamine with alcohols
Authors: Siddique Misba , Boity Biswaranjan , Rit Arnab
Published: November 2023

Chemoselective alkylation and cyclisation of 1,2-phenylenediamine with alcohols via control of cobalt–NHC catalysed borrowing hydrogen and acceptorless dehydrogenative coupling is achieved by tuning the triazole substituent of NHC ligand system.
NO3 reactivity measurements in an indoor environment: a pilot study
Authors: Dewald Patrick , Lelieveld Jos , Crowley John N.
Published: November 2023

First indoor NO3 reactivity measurement confirms that NO3 is a significant indoor oxidizing agent.
Nano–eco interactions: a crucial principle for nanotoxicity evaluation
Authors: Ren Jiayu , Bao Qingdong , Yang Yang , Tang Yuanqi , Zhang Na , Liu Guoliang , Zhang Shuping , Gao Hua , Liu Sijin
Published: November 2023

A corona of thorns in ENMs dramatically alters the physical, chemical, and biological characteristics of ENMs, and as a consequence influences their behavior and fate.
Anti-Helicobacter pylori activity and gastroprotective effects of human stomach-derived Lactobacillus paragasseri strain LPG-9
Authors: Xu Binyan , Kong Jingjing , Lin Yangfan , Tang Ziyu , Liu Jiaxin , Chen Zhenhui , Zeng Weiseng , Bai Yang , Fan Hongying
Published: November 2023

Flow chart of stomach-derived probiotics screening.
Inhibition of the NF-κB and mTOR targets by urolithin A attenuates d-galactose-induced aging in mice
Authors: Zhang Mengwei , Tang Xin , Mao Bingyong , Zhang Qiuxiang , Zhao Jianxin , Chen Wei , Cui Shumao
Published: November 2023

The dose-effect relationship between colonic perfusion of urolithin A and its anti-aging effect was investigated. Urolithin A inhibits NF-κB and mTOR targets to attenuate d-galactose-induced motor and cognitive decline.
Molten salt technique for the synthesis of carbon-based materials for supercapacitors
Authors: Yang Yu , Ma Yunping , Lu Congcong , Li Songjun , Zhu Maiyong
Published: November 2023

We provide a comprehensive review of the molten salt strategy for the preparation of carbon-based materials by highlighting the roles played by molten salts. The application of these carbons in supercapacitors is also discussed.
Design principles for LiFePO4 electrodes with improved recyclability
Authors: Yang Lechen , Gastol Dominika , Kendrick Emma
Published: November 2023

To improve sustainability of lithium-ion battery electrodes there is a need to design in recycling at the manufacturing stage.
Crystal-structure simulation of molecular semiconductors: brickwork-related crystal structures of methylthiolated peri-condensed polycyclic aromatic hydrocarbons
Authors: Bulgarevich Kirill , Takimiya Kazuo
Published: November 2023

We demonstrate the simulation of brickwork-related polymorphs with conditional branching for methylthiolated peri-condensed polycyclic aromatic hydrocarbons, which allows us to discuss the likelihood of the appearance of each polymorph.
Theoretical study on the adsorption of sulforaphane on B12N12-related nanocages based on density functional theory
Authors: Wu ShiQuan , Li Li , Liang QiQi , Gao HuaXu , Tang TianYu , Tang YanLin
Published: November 2023

The treatment of cancer has always been a challenging problem in the medical community.
2-(Indol-3-yl)- and 6-(pyrrol-2-yl)-substituted (bi)pyridine-based AIE-probes/fluorophores: synthesis and photophysical studies
Authors: Starnovskaya Ekaterina S. , Valieva Maria I. , Kopchuk Dmitry S. , Taniya Olga S. , Khasanov Albert F. , Novikov Alexander S. , Slovesnova Nataliya V. , Minin Artem S. , Santra Sougata , Zyryanov Grigory V.
Published: November 2023

A series of new indolyl- and pyrrolyl-substituted 2,2′-bipyridines were reported as push–pull fluorophores/probes by using a sequence of the nucleophilic substitution reaction of hydrogen (SNH) and inverse-demand Diels–Alder reaction.
Accelerating structure reconstruction to form NiOOH in metal–organic frameworks (MOFs) for boosting the oxygen evolution reaction
Authors: Hou Ruiyao , Yang Xiaoxia , Su Linghui , Cen Wanglai , Ye Lin , Sun Dengrong
Published: November 2023

A localized structure disordering strategy was developed to accelerate the structure reconstruction of Ni-MOFs to generate OER active NiOOH, resulting in excellent OER activity that exceeds most of the MOF-based OER catalysts reported previously.
Quantum spin coherence and electron spin distribution channels in vanadyl-containing lantern complexes
Authors: Imperato Manuel , Nicolini Alessio , Borsari Marco , Briganti Matteo , Chiesa Mario , Liao Yu-Kai , Ranieri Antonio , Raza Arsen , Salvadori Enrico , Sorace Lorenzo , Cornia Andrea
Published: November 2023

Lantern complexes containing VO2+ and Pt2+ ions show electron spin coherence with phase memory times above 10 μs at 10 K. EPR spectra prove the delocalization of the unpaired spin density to the heavy metal ion through both π and δ coupling channels.
Development of a novel hypochlorite ratio probe based on coumarin and its application in living cells
Authors: Wen Hao , Liu Zifan , Su Zixia , Kowah Jamal. A. H. , Hao Erwei , Liu Xu
Published: November 2023

In this study, we designed and synthesized a novel ratiometric fluorescent probe, LW-1, using coumarin as a scaffold. LW-1 has the advantages of low detection limit, high sensitivity, good stability and low background interference.
First-principles simulation of an ejected electron produced by monochromatic deposition energy to water at the femtosecond order
Authors: Kai Takeshi , Toigawa Tomohiro , Matsuya Yusuke , Hirata Yuho , Tezuka Tomoya , Tsuchida Hidetsugu , Yokoya Akinari
Published: November 2023

Three-body single spur is formed through (1) energy deposition, (2) electron ejection, (3) electron relocalization, (4) electron thermalization, and (5) hydration. When the deposition energy is 11–19 eV, the spur radius is 3–10 nm.
Cu(i)-catalysed 1,2,3-triazole stitched chalcomer assembly as Pb(ii) and Cu(ii) ion sensor: DFT and docking scrutiny
Authors: Singh Riddima , Singh Gurleen , George Nancy , Singh Gurjaspreet , Devi Anita , Singh Harminder , Kaur Gurpreet , Singh Jandeep
Published: November 2023

1,2,3-triazole derivative (CBT) was synthesized using the CuAAC procedure, with chalcone skeleton and was implemented as an effective sensor for Pb(ii) and Cu(ii) ions.
Development of a chromium oxide loaded mesoporous silica as an efficient catalyst for carbon dioxide-free production of ethylene oxide
Authors: Maqbool Muhammad , Akhter Toheed , Hassan Sadaf Ul , Mahmood Asif , Al-Masry Waheed , Razzaque Shumaila
Published: November 2023

Ethylene oxide (EO) is a significant raw material used in many commodities for consumers, particularly ethoxylates, polymers, and certain other glycol derivatives.
Investigating the activity of Ca2Fe2O5 additives on the thermochemical energy storage performance of limestone waste
Authors: Anwar Rehan , Vijayaraghavan Rajani K. , McNally Patrick J. , Dardavila Maria Myrto , Voutsas Epaminondas , Sofianos M. Veronica
Published: November 2023

Activation energy for CaCO3 calcination reaction was reduced using Ca2Fe2O5 additives which improved the thermochemical cycling capacity of limestone waste.
Functionalized cellulose nanofibrils in carbonate-substituted hydroxyapatite nanorod-based scaffold from long-spined sea urchin (Diadema setosum) shells reinforced with polyvinyl alcohol for alveolar bone tissue engineering
Authors: Jamilludin Muhammad Amir , Dinatha I Kadek Hariscandra , Supii Apri I , Partini Juliasih , Kusindarta Dwi Liliek , Yusuf Yusril
Published: November 2023

The CNF were functionalized in C-HAp nanorods-based scaffold with PVA reinforcement to promote high cell viability and cell attachment for NIH/3T3 fibroblast cells, which potentially can be applied in alveolar bone tissue engineering.
Impact of electrolyte impurities and SEI composition on battery safety
Authors: Baakes Florian , Witt Daniel , Krewer Ulrike
Published: November 2023

Our work highlights the impact of impurities and SEI properties on Li-ion battery safety. We could show that a thicker, inorganic SEI leads to a significant delay in thermal runaway, indicating a safer aged battery.
Recent advances in electrospinning nanofiber materials for aqueous zinc ion batteries
Authors: Yang Sinian , Zhao Shunshun , Chen Shimou
Published: November 2023

This review paper summarizes the application of electrospinning nanofibers in the cathodes, anodes, and separators of aqueous zinc ion batteries.
Colorimetric and dynamic light scattering dual-readout assay for formaldehyde detection based on the hybridization chain reaction and gold nanoparticles
Authors: Huang Wenxiu , Chen Linyuan , Zou Li , Ling Liansheng
Published: November 2023

A novel colorimetric and dynamic light scattering dual-readout assay for FA detection was developed based on the HCR by using AuNPs.
Experimental characterization of elastocapillary and osmocapillary effects on multi-scale gel surface topography
Authors: Zhu Jie , Yang Canhui , Liu Qihan
Published: November 2023

Osmocapillary phase separation can pull solvent out from a gel surface and lead to length-dependent surface flattening. The osmocapillary flattening can be orders of magnitude larger than the existing studies of elastocapillary flattening.
A single-phase gadolinium-doped ceria cathode for highly efficient CO2 electrolysis
Authors: Shaur Ahmad , Drazkowski Michel , Zhu Shaochen , Boukamp Bernard , Bouwmeester Henny J. M.
Published: November 2023

We demonstrate high and stable performance of gadolinium-doped ceria as a cathode during CO2 electrolysis. Mechanistic insights are provided by transmission line modelling of electrochemical impedance data.
Expanding the horizons of porphyrin metal–organic frameworks via catecholate coordination: exploring structural diversity, material stability and redox properties
Authors: De Siddhartha , Mouchaham Georges , Liu Fangbing , Affram Maame , Abeykoon Brian , Guillou Nathalie , Jeanneau Erwann , Grenèche Jean-Marc , Khrouz Lhoussain , Martineau-Corcos Charlotte , Boudjema Lotfi , Salles Fabrice , Salcedo-Abraira Pablo , Valente Gonçalo , Souto Manuel , Fateeva Alexandra , Devic Thomas
Published: November 2023

Three novel MOF phases based on catecholate porphyrin and M(iii) cations are isolated. Their properties are elucidated through comprehensive structural and physical analyses, and a high surface area and reversible redox activity are evidenced.
Pernicious effects and management of lead leakage from perovskite solar cells
Authors: Yin Yan , Yang Li , Zhang Xiaoli , Zhang Jinbao
Published: November 2023

The potential threats of lead to the environment and biological species are discussed, followed by a summary of the advances in developing functional materials and effective techniques to prevent lead leakage.
Eco-efficient pickering foams: leveraging sugarcane waste-derived cellulose nanofibres
Authors: Amani Pouria , Amiralian Nasim , Athukoralalage Sandya S. A. , Firouzi Mahshid
Published: November 2023

An illustrative overview depicting the derivation of TEMPO-oxidised cellulose nanofibres (CNF) from agricultural waste, along with foam generation and characterisation in the presence of octylamine (OA).
Hydrogen bond-dominated polybenzimidazole semi-interpenetrating network membranes for alkaline water electrolysis
Authors: Qiu Zhi , Wang Lihua , He Min , Zhang Pingxia , Li Hao , Yun Yanbin , Zhao Tong
Published: November 2023

A hydrogen bond-dominated PBI/phenolic semi-interpenetrating network membrane with multiple-ion transport channels was developed, a novel membrane with 2 times higher hydroxide conductivity and excellent durability.
Temperature and pressure induced structural transitions of lead iodide perovskites
Authors: Vishnoi Pratap , Rao C. N. R.
Published: November 2023

Conventional lead halide perovskites, APbI3, are excellent materials for photovoltaics and other optoelectronic applications. This perspective highlights the temperature and pressure induced structural phase transitions of CsPbI3, MAPbI3 and FAPbI3.
A high-performance logic inverter achieved using mixed-dimensional WSe2/n+-Si and MoS2/p+-Si junction field-effect transistors
Authors: Kim Yoonsok , Kim Taeyoung , Jeong Wonchae , Jeong Mun Seok , Kim Eun Kyu
Published: November 2023

A new conceptual logic inverter achieved by combining MoS2 and WSe2 junction field-effect transistors can be applied to high-frequency electronics.
Crystalline morphology formation in phase-field simulations of binary mixtures
Authors: Siber Maxime , Ronsin Olivier J. J. , Harting Jens
Published: November 2023

With the aim of identifying process–structure relationships for solution-processed photovoltaics, a multiphysics modelling framework is employed to systematically investigate morphology formation in complex material mixtures.
Interfacial doping of semiconducting polymers with phenothiazine-based polymeric ionic liquids
Authors: Oh Saejin , Nguyen Phong H. , Tran Thi M. , DeStefano Audra J. , Tagami Kan , Yuan Dafei , Nikolaev Andrei , Condarcure Marcus , Han Songi , Read de Alaniz Javier , Chabinyc Michael L.
Published: November 2023

Interfacial doping of conjugated polymers is enabled by sequentially casting phenothiazine-based redox-active polymeric ionic liquids with TFSI− counterions.
Opposite pressure impact on electron–phonon coupling in Eu2+ and Ce3+ doped AlN
Authors: Kamiński Mikołaj , Lazarowska Agata , Leśniewski Tadeusz , Liu Ru-Shi , Mahlik Sebastian
Published: November 2023

This paper analyzes the influence of pressure on electron–lattice interactions in the 5d excited states of Ce3+ and Eu2+ in the AlN host based on pressure-dependent photoluminescence and photoluminescence excitation spectra.
A proposal on centralised and distributed optimisation via proportional–integral–derivative controllers (PID) control perspective
Authors: Liu Jiaxu , Chen Song , Cai Shengze , Xu Chao
Published: November 2023

Motivated by the excellent performance of proportional–integral–derivative controllers (PIDs) in the field of control, the authors injected the philosophy of PID into optimisation and introduced two types of novel PID optimisers from a continuous‐time view, which benefit from the idea that discrete‐time optimisation algorithm can be modelled as a continuous dynamical system/controlled system. For centralised optimisation, the authors discuss the idea of the first‐order PID optimiser and the second‐order accelerated PID optimiser. Furthermore, this framework is extended into distributed optimisation settings, and a distributed PID optimiser is proposed. Finally, some numerical examples are given to verify our ideas.
Adaptive fuzzy fault‐tolerant control for cooperative output regulation with unknown nonlinear disturbances and actuator faults
Authors: Liu Aoxiang , Wang Zinan , Xu Jiacan , Li Penghua , Miao Jianguo
Published: November 2023

The cooperative output regulation problem with actuator faults and unknown nonlinear disturbances is a challenging research area in multi‐agent systems. This paper proposes an adaptive fuzzy fault‐tolerant controller to address this problem by employing a fuzzy logic system for approximating the unknown nonlinear disturbances. The internal model principle is utilized to transform the cooperative output regulation problem into a stability problem of an auxiliary system, with the aim of compensating for actuator failures in the system. By incorporating fuzzy logic system, the adaptive controller is able to approximate and compensate for the unknown nonlinear disturbances. Extensive simulations are conducted to validate the robustness and performance of the proposed method. The adaptive controller effectively handles actuator faults and achieves output regulation with unknown nonlinear disturbances.