bluuebunny/crossref_metadata_2025 huggingface dataset:
Chemometric approach to find relationships between physiological elements and elements causing toxic effects in herb roots by ICP-MS
Authors: Sajnóg Adam , Koko Elwira , Kayzer Dariusz , Barałkiewicz Danuta
Published: October 2021

In this paper 13 elements, both physiological and causing toxic effects, were determined by inductively coupled plasma mass spectrometry in roots of 26 species of herbs used in Traditional Chinese Medicine. The herbs were purchased from online shop in two batches 1 year apart to verify the variability of elemental content in time. The multivariate statistical methods—multiple regression, canonical variates and interaction effect analysis—were applied to interpret the data and to show the relationships between elements and two batches of herb roots. The maximum permissible concentration of Cd (0.3 mg kg−1) was exceeded in 7 herb roots which makes 13% of all specimens. The multiple regression analysis revealed the significant relationships between elements: Mg with Sr; V with Pb, As and Ba; Mn with Pb; Fe with As and Ba; Co with Ni and Sr, Cu with Pb, Cd and As; Zn with Pb, Cd, As and Ba. The canonical variates analysis showed that the statistical inference should not be based solely on the type of herb or number of batch because of the underlying interaction effects between those two variables that may be a source of variability of the content of determined elements.
Altered protein O-GlcNAcylation in placentas from mothers with diabetes causes aberrant endocytosis in placental trophoblast cells
Authors: Palin Victoria , Russell Matthew , Graham Robert , Aplin John D. , Westwood Melissa
Published: October 2021

Women with pre-existing diabetes have an increased risk of poor pregnancy outcomes, including disordered fetal growth, caused by changes to placental function. Here we investigate the possibility that the hexosamine biosynthetic pathway, which utilises cellular nutrients to regulate protein function via post-translationally modification with O-linked N-acetylglucosamine (GlcNAc), mediates the placental response to the maternal metabolic milieu. Mass spectrometry analysis revealed that the placental O-GlcNAcome is altered in women with type 1 (n = 6) or type 2 (n = 6) diabetes T2D (≥ twofold change in abundance in 162 and 165 GlcNAcylated proteins respectively compared to BMI-matched controls n = 11). Ingenuity pathway analysis indicated changes to clathrin-mediated endocytosis (CME) and CME-associated proteins, clathrin, Transferrin (TF), TF receptor and multiple Rabs, were identified as O-GlcNAcylation targets. Stimulating protein O-GlcNAcylation using glucosamine (2.5 mM) increased the rate of TF endocytosis by human placental cells (p = 0.02) and explants (p = 0.04). Differential GlcNAcylation of CME proteins suggests altered transfer of cargo by placentas of women with pre-gestational diabetes, which may contribute to alterations in fetal growth. The human placental O-GlcNAcome provides a resource to aid further investigation of molecular mechanisms governing placental nutrient sensing.
Recreational water exposure and waterborne infections in a prospective salivary antibody study at a Lake Michigan beach
Authors: Egorov Andrey I. , Converse Reagan , Griffin Shannon M. , Bonasso Russell , Wickersham Lindsay , Klein Elizabeth , Kobylanski Jason , Ritter Rebecca , Styles Jennifer N. , Ward Honorine , Sams Elizabeth , Hudgens Edward , Dufour Alfred , Wade Timothy J.
Published: October 2021

In a prospective observational study, seroconversion to a specific pathogen can serve as a marker of an incident infection, whether or not that infection is symptomatic or clinically diagnosed. While self-reported symptoms can be affected by reporting bias, seroconversion is likely to be free of this bias as it is based on objective measurements of antibody response. Non-invasive salivary antibody tests can be used instead of serum tests to detect seroconversions in prospective studies. In the present study, individuals and families were recruited at a Lake Michigan beach in Wisconsin in August 2011. Data on recreational water exposure and baseline saliva samples (S1) were collected at recruitment. Follow-up data on gastrointestinal symptoms were collected via a telephone interview approximately 10 days post-recruitment. Follow-up saliva samples were self-collected approximately 2 weeks (S2) and 30–40 days post-recruitment (S3) and mailed to the study laboratory. Samples were analyzed for immunoglobulin (Ig) G responses to recombinant antigens of three noroviruses and Cryptosporidium, as well as protein purification tags as internal controls, using an in-house multiplex suspension immunoassay on the Luminex platform. Responses were defined as ratios of antibody reactivities with a target protein and its purification tag. Seroconversions were defined as at least four-fold and three-fold increases in responses in S2 and S3 samples compared to S1, respectively. In addition, an S2 response had to be above the upper 90% one-sided prediction limit of a corresponding spline function of age. Among 872 study participants, there were seven (0.8%) individuals with seroconversions, including six individuals with seroconversions to noroviruses and two to Cryptosporidium (one individual seroconverted to both pathogens). Among 176 (20%) individuals who reported swallowing lake water, there were six (3.4%) seroconversions compared to one (0.14%) seroconversion among the remaining 696 individuals: the crude and age-standardized risk differences per 1000 beachgoers were 32.7 (95% confidence limits 5.7; 59.6) and 94.8 (4.6; 276), respectively. The age-adjusted odds ratio of seroconversion in those who swallowed water vs. all others was 49.5 (4.5; 549), p = 0.001. Individuals with a norovirus seroconversion were more likely to experience vomiting symptoms within 4 days of the index beach visit than non-converters with an odds ratio of 34 (3.4, 350), p = 0.003. This study contributed further evidence that recreational water exposure is associated with symptomatic and asymptomatic waterborne infections, and that salivary antibody assays can be used in epidemiological surveys of norovirus and Cryptosporidium infections.
siRNA delivery using intelligent chitosan-capped mesoporous silica nanoparticles for overcoming multidrug resistance in malignant carcinoma cells
Authors: Heidari Razieh , Khosravian Pegah , Mirzaei Seyed Abbas , Elahian Fatemeh
Published: October 2021

Although siRNA is a promising technology for cancer gene therapy, effective cytoplasmic delivery has remained a significant challenge. In this paper, a potent siRNA transfer system with active targeting moieties toward cancer cells and a high loading capacity is introduced to inhibit drug resistance. Mesoporous silica nanoparticles are of great potential for developing targeted gene delivery. Amino-modified MSNs (NH2-MSNs) were synthesized using a modified sol–gel method and characterized by FTIR, BET, TEM, SEM, X-ray diffraction, DLS, and 1H-NMR. MDR1-siRNA was loaded within NH2-MSNs, and the resulting negative surface was capped by functionalized chitosan as a protective layer. Targeting moieties such as TAT and folate were anchored to chitosan via PEG-spacers. The loading capacity of siRNA and the protective effect of chitosan for siRNA were determined by gel retardation assay. MTT assay, flow cytometry, real-time PCR, and western blot were performed to study the cytotoxicity, cellular uptake assay, targeting evaluation, and MDR1 knockdown efficiency. The synthesized NH2-MSNs had a particle size of ≈ 100 nm and pore size of ≈ 5 nm. siRNA was loaded into NH2-MSNs with a high loading capacity of 20% w/w. Chitosan coating on the surface of siRNA-NH2-MSNs significantly improved the siRNA protection against enzyme activity compared to naked siRNA-NH2-MSNs. MSNs and modified MSNs did not exhibit significant cytotoxicity at therapeutic concentrations in the EPG85.257-RDB and HeLa-RDB lines. The folate-conjugated nanoparticles showed a cellular uptake of around two times higher in folate receptor-rich HeLa-RDB than EPG85.257-RDB cells. The chitosan-coated siRNA-NH2-MSNs produced decreased MDR1 transcript and protein levels in HeLa-RDB by 0.20 and 0.48-fold, respectively. The results demonstrated that functionalized chitosan-coated siRNA-MSNs could be a promising carrier for targeted cancer therapy. Folate-targeted nanoparticles were specifically harvested by folate receptor-rich HeLa-RDB and produced a chemosensitized phenotype of the multidrug-resistant cancer cells.
Podocyte-specific Crb2 knockout mice develop focal segmental glomerulosclerosis
Authors: Tanoue Akiko , Katayama Kan , Ito Yugo , Joh Kensuke , Toda Masaaki , Yasuma Taro , D’Alessandro-Gabazza Corina N. , Kawachi Hiroshi , Yan Kunimasa , Ito Masaaki , Gabazza Esteban C. , Tryggvason Karl , Dohi Kaoru
Published: October 2021

Crb2 is a cell polarity-related type I transmembrane protein expressed in the apical membrane of podocytes. Knockdown of crb2 causes glomerular permeability defects in zebrafish, and its complete knockout causes embryonic lethality in mice. There are also reports of Crb2 mutations in patients with steroid-resistant nephrotic syndrome, although the precise mechanism is unclear. The present study demonstrated that podocyte-specific Crb2 knockout mice develop massive albuminuria and microhematuria 2-month after birth and focal segmental glomerulosclerosis and tubulointerstitial fibrosis with hemosiderin-laden macrophages at 6-month of age. Transmission and scanning electron microscopic studies demonstrated injury and foot process effacement of podocytes in 6-month aged podocyte-specific Crb2 knockout mice. The number of glomerular Wt1-positive cells and the expressions of Nphs2, Podxl, and Nphs1 were reduced in podocyte-specific Crb2 knockout mice compared to negative control mice. Human podocytes lacking CRB2 had significantly decreased F-actin positive area and were more susceptible to apoptosis than their wild-type counterparts. Overall, this study's results suggest that the specific deprivation of Crb2 in podocytes induces altered actin cytoskeleton reorganization associated with dysfunction and accelerated apoptosis of podocytes that ultimately cause focal segmental glomerulosclerosis.
Experimental characterization of bending effects for solid and hollow dielectric waveguides at V-band
Authors: Vu Thanh-Luan , Barlerin Stéphane , Stricot Yves , Sauleau Ronan , Ettorre Mauro , González-Ovejero David
Published: October 2021

Mm-wave dielectric waveguides are a promising and low-cost technology for the transmission of ultra-high data rates. Besides the attenuation (losses) and group delay, the bending loss of the dielectric waveguides is also one of the key parameters to establish the capacity and energy efficiency of such wired links, when deployed in realistic scenarios. In this context, we report the experimental characterizations of bending effects for various solid and hollow commercially available dielectric waveguides at V-band (50–75 GHz). A wide-band transition has been designed to carry out the measurements using a Vector Network Analyzer (VNA) and extension modules. The measured results are in very good agreement with full-wave simulations. Our experimental results show an average bending loss of 1.46 dB over the entire V-band for the fundamental $${HE}_{11}^{y}$$

HE

11

y

mode of a PTFE solid dielectric waveguide (core diameter of 3.06 mm) with a 90° bending angle and 25 mm radius of curvature. This value rises up to 2.88 dB (or 3.25 dB) when bending radius is changed to 15 mm (or bending angle grows up to 140°). The measurements also show that the measured bending losses increase significantly for hollow dielectric waveguides, in particular when the inner to outer diameter ratio gets larger.
Arginine metabolism and nitric oxide turnover in the ZSF1 animal model for heart failure with preserved ejection fraction
Authors: Büttner Petra , Werner Sarah , Baskal Svetlana , Tsikas Dimitrios , Adams Volker , Lurz Philipp , Besler Christian , Knauth Sarah , Bahls Martin , Schwedhelm Edzard , Thiele Holger
Published: October 2021

Endothelial dysfunction and altered nitric oxide (NO) metabolism are considered causal factors in heart failure with preserved ejection fraction (HFpEF). NO synthase activity depends on the availability of arginine and its derivatives. Thus, we analyzed arginine, associated metabolites, arginine-metabolizing enzymes and NO turnover in 20-week-old female healthy lean (L-ZSF1) and obese ZSF1 rats (O-ZSF1) with HFpEF. Serum, urine and lysates of liver, kidney and heart were analyzed. There were significantly lower lysine (− 28%), arginine (− 31%), homoarginine (− 72%) and nitrite (− 32%) levels in serum of O-ZSF1 rats. Ornithine (+ 60%) and citrulline (+ 20%) levels were higher. Similar results were found in the heart. Expression of arginine consuming enzymes in liver and kidney was unchanged. Instead, we observed a 5.8-fold higher arginase 1 expression, presumably of granulocyte origin, in serum and > fourfold increased cardiac macrophage invasion in O-ZSF1. We conclude that inflammatory cells in blood and heart consume arginine and probably homoarginine via arginase 1 and inducible NO synthase and release ornithine and citrulline. In combination with evidence for decreased NO turnover in O-ZSF1 rats, we assume lower arginine bioavailability to endothelial NO synthase.
Scaling up DNA digital data storage by efficiently predicting DNA hybridisation using deep learning
Authors: Buterez David
Published: October 2021

Deoxyribonucleic acid (DNA) has shown great promise in enabling computational applications, most notably in the fields of DNA digital data storage and DNA computing. Information is encoded as DNA strands, which will naturally bind in solution, thus enabling search and pattern-matching capabilities. Being able to control and predict the process of DNA hybridisation is crucial for the ambitious future of Hybrid Molecular-Electronic Computing. Current tools are, however, limited in terms of throughput and applicability to large-scale problems. We present the first comprehensive study of machine learning methods applied to the task of predicting DNA hybridisation. For this purpose, we introduce an in silico-generated hybridisation dataset of over 2.5 million data points, enabling the use of deep learning. Depending on hardware, we achieve a reduction in inference time ranging from one to over two orders of magnitude compared to the state-of-the-art, while retaining high fidelity. We then discuss the integration of our methods in modern, scalable workflows.
Deep post-GWAS analysis identifies potential risk genes and risk variants for Alzheimer’s disease, providing new insights into its disease mechanisms
Authors: Wang Zhen , Zhang Quanwei , Lin Jhih-Rong , Jabalameli M. Reza , Mitra Joydeep , Nguyen Nha , Zhang Zhengdong D.
Published: October 2021

Alzheimer’s disease (AD) is a genetically complex, multifactorial neurodegenerative disease. It affects more than 45 million people worldwide and currently remains untreatable. Although genome-wide association studies (GWAS) have identified many AD-associated common variants, only about 25 genes are currently known to affect the risk of developing AD, despite its highly polygenic nature. Moreover, the risk variants underlying GWAS AD-association signals remain unknown. Here, we describe a deep post-GWAS analysis of AD-associated variants, using an integrated computational framework for predicting both disease genes and their risk variants. We identified 342 putative AD risk genes in 203 risk regions spanning 502 AD-associated common variants. 246 AD risk genes have not been identified as AD risk genes by previous GWAS collected in GWAS catalogs, and 115 of 342 AD risk genes are outside the risk regions, likely under the regulation of transcriptional regulatory elements contained therein. Even more significantly, for 109 AD risk genes, we predicted 150 risk variants, of both coding and regulatory (in promoters or enhancers) types, and 85 (57%) of them are supported by functional annotation. In-depth functional analyses showed that AD risk genes were overrepresented in AD-related pathways or GO terms—e.g., the complement and coagulation cascade and phosphorylation and activation of immune response—and their expression was relatively enriched in microglia, endothelia, and pericytes of the human brain. We found nine AD risk genes—e.g., IL1RAP, PMAIP1, LAMTOR4—as predictors for the prognosis of AD survival and genes such as ARL6IP5 with altered network connectivity between AD patients and normal individuals involved in AD progression. Our findings open new strategies for developing therapeutics targeting AD risk genes or risk variants to influence AD pathogenesis.
Hierarchical genetic structure and implications for conservation of the world’s largest salmonid, Hucho taimen
Authors: Galland Lanie M. , Simmons James B. , Jahner Joshua P. , Luzuriaga-Neira Agusto R. , Sloat Matthew R. , Chandra Sudeep , Hogan Zeb , Jensen Olaf P. , Parchman Thomas L.
Published: October 2021

Population genetic analyses can evaluate how evolutionary processes shape diversity and inform conservation and management of imperiled species. Taimen (Hucho taimen), the world’s largest freshwater salmonid, is threatened, endangered, or extirpated across much of its range due to anthropogenic activity including overfishing and habitat degradation. We generated genetic data using high throughput sequencing of reduced representation libraries for taimen from multiple drainages in Mongolia and Russia. Nucleotide diversity estimates were within the range documented in other salmonids, suggesting moderate diversity despite widespread population declines. Similar to other recent studies, our analyses revealed pronounced differentiation among the Arctic (Selenge) and Pacific (Amur and Tugur) drainages, suggesting historical isolation among these systems. However, we found evidence for finer-scale structure within the Pacific drainages, including unexpected differentiation between tributaries and the mainstem of the Tugur River. Differentiation across the Amur and Tugur basins together with coalescent-based demographic modeling suggests the ancestors of Tugur tributary taimen likely diverged in the eastern Amur basin, prior to eventual colonization of the Tugur basin. Our results suggest the potential for differentiation of taimen at different geographic scales, and suggest more thorough geographic and genomic sampling may be needed to inform conservation and management of this iconic salmonid.
Relationship between chronic kidney disease and sarcopenia
Authors: Yu Ming-Dian , Zhang Hui-Zhen , Zhang Yu , Yang Sheng-Ping , Lin Miao , Zhang Yan-Min , Wu Jia-Bin , Hong Fu-Yuan , Chen Wen-Xin
Published: October 2021

Few studies have investigated the relationship between sarcopenia and mild to moderate renal decline. This study aimed to investigate the relationship between chronic kidney disease (CKD) and sarcopenia. In total, 123 patients hospitalized with CKD and 57 healthy volunteers who underwent physical examination during the same period (control group) were analyzed. Body compositions were measured by dual-energy X-ray absorptiometry, and the relative appendicular skeletal muscle index (RASMI) was calculated. Muscular strength was evaluated using hydraulic hand dynamometer. Walking speed within 6 m was measured for muscular function assessment. Single-photon emission computed tomography was performed to measure the glomerular filtration rate of CKD patients, who were then divided into CKD1 (55 patients in CKD stages 1 and 2) and CKD2 (68 patients in CKD stages 3–5). RASMI showed a downward trend with CKD progression (P = 0.001). Multivariate logistic regression analysis showed that age and CKD progression were independent risk factors for sarcopenia. The morbidity of sarcopenia was significantly greater in CKD patients than in healthy volunteers, and the degree of muscle loss was closely related to CKD progression.
Drug repurposing improves disease targeting 11-fold and can be augmented by network module targeting, applied to COVID-19
Authors: Rivero-García Inés , Castresana-Aguirre Miguel , Guglielmo Luca , Guala Dimitri , Sonnhammer Erik L. L.
Published: October 2021

This analysis presents a systematic evaluation of the extent of therapeutic opportunities that can be obtained from drug repurposing by connecting drug targets with disease genes. When using FDA-approved indications as a reference level we found that drug repurposing can offer an average of an 11-fold increase in disease coverage, with the maximum number of diseases covered per drug being increased from 134 to 167 after extending the drug targets with their high confidence first neighbors. Additionally, by network analysis to connect drugs to disease modules we found that drugs on average target 4 disease modules, yet the similarity between disease modules targeted by the same drug is generally low and the maximum number of disease modules targeted per drug increases from 158 to 229 when drug targets are neighbor-extended. Moreover, our results highlight that drug repurposing is more dependent on target proteins being shared between diseases than on polypharmacological properties of drugs. We apply our drug repurposing and network module analysis to COVID-19 and show that Fostamatinib is the drug with the highest module coverage.
Two-photon interferences of weak coherent lights
Authors: Kim Heonoh , Kwon Osung , Moon Han Seb
Published: October 2021

Multiphoton interference is an important phenomenon in modern quantum mechanics and experimental quantum optics, and it is fundamental for the development of quantum information science and technologies. Over the last three decades, several theoretical and experimental studies have been performed to understand the essential principles underlying such interference and to explore potential applications. Recently, the two-photon interference (TPI) of phase-randomized weak coherent states has played a key role in the realization of long-distance quantum communication based on the use of classical light sources. In this context, we investigated TPI experiments with weak coherent pulses at the single-photon level and quantitatively analyzed the results in terms of the single- and coincidence-counting rates and one- and two-photon interference-fringe shapes. We experimentally examined the Hong–Ou–Mandel-type TPI of phase-randomized weak coherent pulses to compare the TPI effect with that of correlated photons. Further experiments were also performed with two temporally- and spatially separated weak coherent pulses. Although the observed interference results, including the results of visibility and fringe shape, can be suitably explained by classical intensity correlation, the physics underlying the TPI effect needs to be interpreted as the interference between the two-photon states at the single-photon level within the utilized interferometer. The results of this study can provide a more comprehensive understanding of the TPI of coherent light at the single-photon level.
A gain and dynamic range independent index to quantify spillover spread to aid panel design in flow cytometry
Authors: Bhowmick Debajit , van Diepen Frank , Pfauth Anita , Tissier Renaud , Ratliff Michelle L.
Published: October 2021

In conventional flowcytometry one detector (primary) is dedicated for one fluorochrome. However, photons usually end up in other detectors too (fluorescence spillover). ‘Compensation’ is a process that corrects the spillover signal from all detectors except the primary detector. Post ‘compensation’, the photon counting error of spillover signals become evident as spreading of the data. The spreading induced by spillover impairs the ability to resolve stained cell population from the unstained one, potentially reducing or completely losing cell populations. For successful multi-color panel design, it is important to know the expected spillover to maximize the data resolution. The Spillover Spreading Matrix (SSM) can be used to estimate the spread, but the outcome is dependent on detector sensitivity. Simply, the same single stained sample produces different spillover spread values when detector(s) sensitivity is altered. Many researchers mistakenly use this artifact to “reduce” the spread by decreasing detector sensitivity. This can result in diminished capacity to resolve dimly expressing cell populations. Here, we introduce SQI (Spread Quantification Index), that can quantify the spillover spread independent of detector sensitivity and independent of dynamic range. This allows users to compare spillover spread between instruments having different types of detectors, which is not possible using SSM.
Investigation of the transcriptomic response in Atlantic salmon (Salmo salar) gill exposed to Paramoeba perurans during early onset of disease
Authors: Talbot Anita , Gargan Laura , Moran Grainne , Prudent Louis , O’Connor Ian , Mirimin Luca , Carlsson Jens , MacCarthy Eugene
Published: October 2021

Amoebic Gill Disease (AGD), caused by the protozoan extracellular parasite Paramoeba perurans (P. perurans) is a disease affecting Atlantic salmon (Salmo salar). This study investigated the gill transcriptomic profile of pre-clinical AGD using RNA-sequencing (RNA-seq) technology. RNA-seq libraries generated at 0, 4, 7, 14 and 16 days post infection (dpi) identified 19,251 differentially expressed genes (DEGs) of which 56.2% were up-regulated. DEGs mapped to 224 Gene Ontology (GO) terms including 140 biological processes (BP), 45 cellular components (CC), and 39 molecular functions (MF). A total of 27 reference pathways in the Kyoto Encyclopedia of Genes and Genomes (KEGG) and 15 Reactome gene sets were identified. The RNA-seq data was validated using real-time, quantitative PCR (qPCR). A host immune response though the activation of complement and the acute phase genes was evident at 7 dpi, with a concurrent immune suppression involving cytokine signalling, notably in interleukins, interferon regulatory factors and tumour necrosis factor-alpha (tnf-α) genes. Down-regulated gene expression with involvement in receptor signalling pathways (NOD-like, Toll-like and RIG-1) were also identified. The results of this study support the theory that P. perurans can evade immune surveillance during the initial stages of gill colonisation through interference of signal transduction pathways.
Cryogenic land surface processes shape vegetation biomass patterns in northern European tundra
Authors: Aalto Juha , Niittynen Pekka , Riihimäki Henri , Luoto Miska
Published: October 2021

Tundra ecosystems have experienced changes in vegetation composition, distribution, and productivity over the past century due to climate warming. However, the increase in above-ground biomass may be constrained by cryogenic land surface processes that cause topsoil disturbance and variable microsite conditions. These effects have remained unaccounted for in tundra biomass models, although they can impact multiple opposing feedbacks between the biosphere and atmosphere, ecosystem functioning and biodiversity. Here, by using field-quantified data from northern Europe, remote sensing, and machine learning, we show that cryogenic land surface processes substantially constrain above-ground biomass in tundra. The three surveyed processes (cryoturbation, solifluction, and nivation) collectively reduced biomass by an average of 123.0 g m−2 (−30.0%). This effect was significant over landscape positions and was especially pronounced in snowbed environments, where the mean reduction in biomass was 57.3%. Our results imply that cryogenic land surface processes are pivotal in shaping future patterns of tundra biomass, as long as cryogenic ground activity is retained by climate warming.
The risk of SARS-CoV-2 outbreaks in low prevalence settings following the removal of travel restrictions
Authors: Sachak-Patwa Rahil , Byrne Helen M. , Dyson Louise , Thompson Robin N.
Published: October 2021

Background

Countries around the world have introduced travel restrictions to reduce SARS-CoV-2 transmission. As vaccines are gradually rolled out, attention has turned to when travel restrictions and other non-pharmaceutical interventions (NPIs) can be relaxed.

Methods

Using SARS-CoV-2 as a case study, we develop a mathematical branching process model to assess the risk that, following the removal of NPIs, cases arriving in low prevalence settings initiate a local outbreak. Our model accounts for changes in background population immunity due to vaccination. We consider two locations with low prevalence in which the vaccine rollout has progressed quickly – specifically, the Isle of Man (a British crown dependency in the Irish Sea) and the country of Israel.

Results

We show that the outbreak risk is unlikely to be eliminated completely when travel restrictions and other NPIs are removed. This general result is the most important finding of this study, rather than exact quantitative outbreak risk estimates in different locations. It holds even once vaccine programmes are completed. Key factors underlying this result are the potential for transmission even following vaccination, incomplete vaccine uptake, and the recent emergence of SARS-CoV-2 variants with increased transmissibility.

Conclusions

Combined, the factors described above suggest that, when travel restrictions are relaxed, it may still be necessary to implement surveillance of incoming passengers to identify infected individuals quickly. This measure, as well as tracing and testing (and/or isolating) contacts of detected infected passengers, remains useful to suppress potential outbreaks while global case numbers are high.
The automated optimisation of a coarse-grained force field using free energy data
Authors: Caceres-Delpiano Javier , Wang Lee-Ping , Essex Jonathan W.
Published: October 2021

New parameterisation processes for coarse-grained models can improve their quality and range of applicability. We present an automated approach for the optimisation of a coarse-grained protein force field using free energy gradients as a new target.
Recent advances in porous organic frameworks for sample pretreatment of pesticide and veterinary drug residues: a review
Authors: Lin Shumin , Zhao Zhe , Lv Yun-kai , Shen Shigang , Liang Shu-xuan
Published: October 2021

The latest research on porous organic frameworks, as well as their multifunctional composites in the sample pretreatment for pesticide and veterinary drug residues, were comprehensively reviewed.
An isocamphanyl-based fluorescent “turn-on” probe for highly sensitive and selective detection of Ga3+ and application in vivo and in vitro
Authors: Yang Lijuan , Li Mingxin , Wang Yunyun , Zhang Yan , Liu Zhipeng , Ruan Shutang , Wang Zhonglong , Wang Shifa
Published: October 2021

A novel fluorescent probe HT for highly selective and sensitive detection of Ga3+ was successfully developed and applied in the detection of Ga3+in vitro and in vivo bioimaging.
Traditional and new applications of the HCR in biosensing and biomedicine
Authors: Zhou Rong , Zeng Zhuoer , Sun Ruowei , Liu Wenfang , Zhu Qubo , Zhang Xun , Chen Chuanpin
Published: October 2021

The hybridization chain reaction is a very popular isothermal nucleic acid amplification technology.
Lensless imaging-based discrimination between tumour cells and blood cells towards circulating tumour cell cultivation
Authors: Maeda Yoshiaki , Yoshino Tomoko , Kogiso Atsushi , Negishi Ryo , Takabayashi Tomohiro , Tago Hikaru , Lim Tae-Kyu , Harada Manabu , Matsunaga Tadashi , Tanaka Tsuyoshi
Published: October 2021

Circulating tumour cells (CTCs), important markers for cancer research, were distinguished from blood cells based on the image analysis with the wide-field-of-view lensless imaging platform.
Hierarchical nanoclusters with programmed disassembly for mitochondria-targeted tumor therapy with MR imaging
Authors: Xie Congkun , Cen Dong , Wang Huiyang , Wang Yifan , Wu Yongjun , Han Gaorong , Li Xiang
Published: October 2021

Nanoclusters with a unique hierarchical microstructure, presenting a responsive disassembly to a tumor microenvironment and effective mitochondria-targeting, were investigated to enable intense tumor inhibition with MR imaging.
Current density and molecular magnetic properties
Authors: Sundholm Dage , Dimitrova Maria , Berger Raphael J. F.
Published: October 2021

We present theory and methods for calculating magnetically induced current densities that are used for analysing molecular magnetic properties and aromaticity.
A three-dimensional macroporous framework molybdenum disulfide–carbide heterojunction for highly efficient electrocatalytic hydrogen evolution at high current densities
Authors: Jian Chuanyong , Cai Qian , Liu Wei
Published: October 2021

Here we report a large-scale method for the production of 3D macroporous framework molybdenum disulfide–carbide (MoS2–Mo2C) heterojunction electrocatalysts.
Asymmetric hydrogenation of O-/N-functional group substituted arenes
Authors: Shao Bing-Ru , Shi Lei , Zhou Yong-Gui
Published: October 2021

This feature article focuses on the progress in catalytic asymmetric hydrogenation and transfer hydrogenation of O/N substituted arenes.
Aerobic oxidation of aldehydes to acids in water with cyclic (alkyl)(amino)carbene copper under mild conditions
Authors: Xu Songbo , Zhang Xiaomin , Xiong Wenjie , Li Ping , Ma Wentao , Hu Xingbang , Wu Youting
Published: October 2021

This work describes a novel aerobic oxidation of aldehydes with high yields by CAAC-Cu dioxygen activating the C–H bond in water at room temperature.
Electrocatalytic reforming of waste plastics into high value-added chemicals and hydrogen fuel
Authors: Shi Rui , Liu Ke-Sheng , Liu Fulai , Yang Xiao , Hou Chun-Chao , Chen Yong
Published: October 2021

We report an electroreforming strategy to upcycle waste PET into value-added chemicals and H2 using Pd as the anode and Ni foam as the cathode.
Thermal management materials for energy-efficient and sustainable future buildings
Authors: Qin Zihao , Li Man , Flohn Jessica , Hu Yongjie
Published: October 2021

State-of-the-art materials design, structural engineering and computational modeling, and new opportunities to develop sustainable and energy-efficient thermal management materials for future smart buildings.
Self-assembled one-dimensional Co coated with N-doped carbon nanotubes for dye-sensitized solar cells with high activity and remarkable durability
Authors: Lin Changcheng , Liao Wei , Wang Wen , Sun Dong , Cui Qiaoyu , Zuo Xueqin , Yang Qun , Tang Huaibao , Jin Shaowei , Li Guang
Published: October 2021

An important challenge for commercializing dye-sensitized solar cells (DSSCs) is the development of efficient non-precious metal counter electrode (CE) materials, which must be solved using non-precious metal catalysts because of their poor stability and low efficiency.
How to extract adsorption energies, adsorbate–adsorbate interaction parameters and saturation coverages from temperature programmed desorption experiments
Authors: Vijay Sudarshan , Kristoffersen Henrik H. , Katayama Yu , Shao-Horn Yang , Chorkendorff Ib , Seger Brian , Chan Karen
Published: October 2021

We present a scheme to extract the adsorption energy, adsorbate interaction parameters and the saturation coverage from temperature programmed desorption (TPD) experiments.
Type discrimination and concentration prediction towards ethanol using a machine learning–enhanced gas sensor array with different morphology-tuning characteristics
Authors: Wang Tao , Ma Hongli , Jiang Wenkai , Zhang Hexin , Zeng Min , Yang Jianhua , Wang Xue , Liu Ke , Huang Renhua , Yang Zhi
Published: October 2021

Microwave-assisted method has been developed to synthesize ZnO gas sensing nanomaterials with controllable hierarchical structures. Machine learning algorithms such as PCA, SVM, ELM, and BP further improve the selectivity and quantitation.
Two-dimensional FeTe2 and predicted Janus FeXS (X: Te and Se) monolayers with intrinsic half-metallic character: tunable electronic and magnetic properties via strain and electric field
Authors: Bafekry A. , Faraji M. , Karbasizadeh S. , Sarsari I. Abdolhosseini , Jappor H. R. , Ghergherehchi M. , Gogova D.
Published: October 2021

Driven by the fabrication of bulk and monolayer FeTe2 (ACS Nano, 2020, 14, 11473–11481), we explore the lattice, dynamic stability, electronic and magnetic properties of FeTeS and FeSeS Janus monolayers using density functional theory calculations.
Two-dimensional Cahn–Hilliard simulations for coarsening kinetics of spinodal decomposition in binary mixtures
Authors: König Björn , Ronsin Olivier J. J. , Harting Jens
Published: October 2021

Composition-dependent coarsening behaviour after phase separation in binary immiscible mixtures.
Computational UV spectra for amorphous solids of small molecules
Authors: M. Wallace Austin , C. Fortenberry Ryan
Published: October 2021

Amorphous ices in the interstellar medium or the laboratory composed of small molecules including ammonia, water, and carbon dioxide are quantum chemically modeled to high accuracy.
Unraveling electronic band structure of narrow-bandgap p–n nanojunctions in heterostructured nanowires
Authors: Zamani Reza R. , Hage Fredrik S. , Eljarrat Alberto , Namazi Luna , Ramasse Quentin M. , Dick Kimberly A.
Published: October 2021

Direct comparison of bandgaps of GaSb zinc blende and wurtzite polytypes (0.75 and 0.84 eV, respectively) by means of valence electron energy-loss spectroscopy (VEELS) in a transmission electron microscope (TEM).
Low-loading Pt/β-Mo2C catalyst for ethanol dissociation. Experimental and theoretical characterization
Authors: Chasvin Nilda , Švenda Petr , Pronsato Estela , Diez Alejandra , Volpe María Alicia , Johánek Viktor , Pistonesi Carolina
Published: October 2021

H2 production from ethanol adsorption on Mo2C is increased by Pt. A low Pt loading on Mo2C introduces strong modification.
Supercooled nano-droplets of water confined in hydrophobic rubber
Authors: Neffati R. , Judeinstein P. , Rault J.
Published: October 2021

Differential scanning calorimetry and deuterium nuclear magnetic resonance show that water is present in hydrophobic butyl rubber as nano-droplets with a bimodal size distribution.
Oxygen-vacancy-induced magnetism in anti-perovskite topological Dirac semimetal Ba3SnO
Authors: Batool Javaria , Alay-e-Abbas Syed Muhammad , Johansson Gustav , Zulfiqar Waqas , Danish Muhammad Arsam , Bilal Muhammad , Larsson J. Andreas , Amin Nasir
Published: October 2021

The thermodynamically stable V0O vacancy in the topological Dirac semimetal Ba3SnO induces magnetism by accumulating unpaired charges that are strongly coupled with neighboring Ba-5d states.
Theoretical insights into volatile iodine adsorption onto COF-DL229
Authors: Tong Dayin , Zhao Yaolin , Chen Zhongcun , Wang Yuqi , Jia Ziqi , Nie Xiaomeng , Xiao Songtao
Published: October 2021

Volatile iodine (I2) adsorption onto COF-DL229 was systematically investigated using DFT and COHP calculations.
Tunable magnetic anisotropy in luminescent cyanido-bridged {Dy2Pt3} molecules incorporating heteroligand PtIVlinkers
Authors: Puzan Agnieszka , Zychowicz Mikolaj , Wang Junhao , Zakrzewski Jakub J. , Reczyński Mateusz , Ohkoshi Shin-ichi , Chorazy Szymon
Published: October 2021

The halogeno-cyanido PtIVcomplex was used as a metalloligand in emissive {DyIII2PtIV3} single-molecule magnets tuned by the solvent-dependent coordination geometry and alignment of Me3PO ligands.
Effects of Concord grape juice flavor intensity and phenolic compound content on glycemia, appetite and cognitive function in adults with excess body weight: a randomized double-blind crossover trial
Authors: Coelho Olívia G. L. , Alfenas Rita de Cássia G. , Debelo Hawi , Wightman JoLynne D. , Ferruzzi Mario G. , Mattes Richard D.
Published: October 2021

Concord grape juice phenolics and flavor intensity moderate appetite and glycemia in adults with excess body weight, depending on the dietary context in which the juice is consumed.
Direct regeneration method of spent LiNi1/3Co1/3Mn1/3O2 cathode materials via surface lithium residues
Authors: Chi Zhexi , Li Jian , Wang Lihua , Li Tengfei , Wang Ya , Zhang Yunyun , Tao Shengdong , Zhang Minchao , Xiao Yihua , Chen Yongzhi
Published: October 2021

We report a method to regenerate spent NCM materials with its surface lithium residues instead of adding extra lithium compounds.
Development of highly sensitive fluorescent sensor and fluorescent sensor-doped polymer films for trace amounts of water based on photo-induced electron transfer
Authors: Miho Saori , Fumoto Takuma , Mise Yuta , Imato Keiichi , Akiyama Seiji , Ishida Mio , Ooyama Yousuke
Published: October 2021

A highly sensitive fluorescent sensor for trace amounts of water based on photo-induced electron transfer (PET) has been developed and the PET-type fluorescent sensor-doped polymer films for moisture and water droplets were prepared.
Open-ended W18O49-filled tungsten dichalcogenide nanotubes grown on a W substrate to efficiently catalyze hydrogen evolution
Authors: Li Yubao , Zhang Wei , Wang Tianqi , Cao Yating , Zhang Kai , Lv Cuncai
Published: October 2021

Aligned W18O49-filled few-walled WSe2 or WS2 nanotubes were directly grown on W substrates via a scalable infrared-heating CVD method. Uncapping greatly improved the catalytic efficiency of WS2 nanotubes for the HER in acid, due to the high-density exposed 2H-WS2 edge sites of open-ended nanotubes.
Strain effect in Pd@PdAg twinned nanocrystals towards ethanol oxidation electrocatalysis
Authors: Huang Jingbo , Liu Qixing , Yan Yucong , Qian Ningkang , Wu Xingqiao , Ji Liang , Li Xiao , Li Junjie , Yang Deren , Zhang Hui
Published: October 2021

Pd@PdAg bi-pyramids with a surface strain of 0.3% exhibited remarkably enhanced catalytic performance for the EOR compared to 2.1% strained icosahedra.
C–H and C–C bond activation of propane to propylene and ethylene selectivity assisted by CO2 over titania catalysts
Authors: Al-Shafei Emad N. , Katikaneni Sai P. , Al-Badairy Hameed H.
Published: October 2021

C–H and C–C bond activation of propane to propylene and ethylene selectivity assisted by CO2 over titania catalysts.
A combined approach of electronic spectroscopy and quantum chemical calculations to assess model membrane oxidation pathways
Authors: Faroux J. M. , Borba A. , Ureta M. M. , Tymczyszyn E. E. , Gomez-Zavaglia A.
Published: October 2021

Assessment of lipid oxidation pathways using UV spectroscopy and quantum chemical calculations.
BF3·Et2O catalyzed transannulation of pyridotriazoles with isothiocyanates: synthesis of thiazolo[3,4-a]pyridin-3-imines
Authors: Kumar Rahul , Ginoya Vaibhavkumar , Semwal Rashmi , Adimurthy Subbarayappa
Published: October 2021

The synthesis of thiazolo[3,4-a]pyridin-3-imines, through denitrogenative transannulation of pyridotriazoles, under transition metal-free conditions is described.
Tuning the Cu+ species of Cu-based catalysts for direct synthesis of ethanol from syngas
Authors: Yang Jiaqian , Gong Nana , Wang Liyan , Wu Yingquan , Zhang Tao , Xie Hongjuan , Yang Guohui , Tan Yisheng
Published: October 2021

(1) Controllable Cu+–Cu0 sites were obtained by synthesizing xCu/yCuPS catalysts. (2) The outstanding catalytic activity was attributed to the balanced Cu+/(Cu+ + Cu0) (about 0.62). (3) The apparent catalytic activity was strongly related to Cu+.
Preparation and characterization of CeO2–Fe2O3 catalysts for the selective catalytic reduction of NO with CO
Authors: Bian Xue , Jia Hanying , Cai Ming , Cen Peng , Bai Yuting , Wu Wenyuan
Published: October 2021

The catalytic performance of CeO2–Fe2O3 catalysts for the selective catalytic reduction of NO by CO was studied.
One-pot synthesis of Ag@silicalite-1 using different silver amine complexes and their performance for styrene oxidation
Authors: Zhang Hongdan , Wang Zhiwei , Wang Weidu , Wu Chunyang , Lu Tingting , Zhang Yifei , Cheng Peng , Zhao Zhen
Published: October 2021

Silicalite-1 encapsulating small Ag nanoparticles, synthesized using a facile one-pot strategy, showed high activity in the styrene oxidation reaction.
Multiparametric nanoparticle-induced toxicity readouts with single cell resolution in HepG2 multicellular tumour spheroids
Authors: Kelly Suainibhe , Byrne Maria H. , Quinn Susan J. , Simpson Jeremy C.
Published: October 2021

A platform for large-scale profiling of nanoparticle-induced toxicity in multicellular tumour spheroids, providing quantitative information from multiple organelles using high-content analysis.
Synthesis of polyethers from epoxides via a binary organocatalyst system
Authors: Gu Ge-Ge , Wang Li-Yang , Zhang Rong , Yue Tian-Jun , Ren Bai-Hao , Ren Wei-Min
Published: October 2021

We present a binary catalyst system, in which triphenylboroxin (TPBX) is employed as a catalyst in conjunction with bis-(triphenylphosphine)iminium chloride (PPNCl) as the initiator, for the ROP of epoxides to precisely synthesize polyethers.
Retraction: Challenges and opportunities of hydrothermal carbonisation in the UK; case study in Chirnside
Authors: Bevan Eloise , Fu Jile , Zheng Ying
Published: October 2021

Retraction of ‘Challenges and opportunities of hydrothermal carbonisation in the UK; case study in Chirnside’ by Eloise Bevan et al., RSC Adv., 2020, 10, 31586–31610, DOI: 10.1039/d0ra04607h.
Galbofloxacin: a xenometal-antibiotic with potent in vitro and in vivo efficacy against S. aureus
Authors: Pandey Apurva , Śmiłowicz Dariusz , Boros Eszter
Published: October 2021

Galbofloxacin, a novel theranostic xenosiderophore antibiotic, exhibits unparalleled potency in combating S. aureus infections in vivo.
Unveiling the inherent functions of the rock-salt phase character and multi-dimensional structural engineering of the NiCoO2anode for high-power and long-life lithium ion batteries
Authors: Chen Sheng , Wei Wei , Ding Tianyi , Wu Yunping , Zhai Rui , Bai Caihe , Wang Fei
Published: October 2021

This work establishes an integration protocol by combining different structural configurations of an NCO anode and unveils the synergistic influences of the innate rock-salt structure and elaborate composite architecture on its performance for LIBs application.
Synthesis and catalytic application of nanorod-like FER-type zeolites
Authors: Dai Weijiong , Ruaux Valérie , Deng Xin , Tai Wenshu , Wu Guangjun , Guan Naijia , Li Landong , Valtchev Valentin
Published: October 2021

A fluoride-assisted synthesis strategy to obtain nanorod-like FER-type zeolite crystals is successfully developed, which can provide the FER zeolite with high performance in 1-butene skeletal isomerization.
Effects of stretching on the molecular packing structure of conjugated polymers with hydrogen bonding
Authors: Shin Eul-Yong , Park Sungmin , Ahn Hyungju , Jin Hyunjung , Kim In Soo , Noh Jun Hong , Son Hae Jung
Published: October 2021

PTO2-urea10 which forms intermolecular hydrogen bonding maintained its TFT mobility well due to improved crystallinity when PTO2-urea10 TFT was stretched despite damage to polymer films.
Dynamic and reversible tuning of pixelated plasmonic cluster arrays
Authors: Deng Fangfang , Xiang Junxiang , Liu Ze , Ding Tao
Published: October 2021

Pixelated plasmonic elastomers are achieved via template-assisted self-assembly method, which present fast dynamic switching capability with high reproducibility.
Modulation of OLED efficiency via a combination of aromatic electrophilic directing and intramolecular charge transfer
Authors: Nie Xiancheng , Wang Tao , Huang Wenhuan , Su Hao , Chen Biao , Zhang Xuepeng , Zhang Guoqing
Published: October 2021

A combination of electrophilic directing effect and intramolecular charge transfer state generates a small energy gap between excited singlet and triplet states in purely organic compounds. The strategy is promising for achieving efficient TADF-based OLEDs.
Effect of bromine doping on the charge transfer, ion migration and stability of the single crystalline MAPb(BrxI1−x)3 photodetector
Authors: Mahapatra Apurba , Prochowicz Daniel , Kruszyńska Joanna , Satapathi Soumitra , Akin Seckin , Kumari Hemant , Kumar Pawan , Fazel Ziba , Tavakoli Mohammad Mahdi , Yadav Pankaj
Published: October 2021

We investigate the effect of bromine on the charge transfer, ion migration and stability of the single crystalline MAPb(BrxI1−x)3 photodetector and observe the highest detectivity and lower recombination for x = 0.12.