bluuebunny/crossref_metadata_2025 huggingface dataset:
Effects of placebo administration on immune mechanisms and relationships with central endogenous opioid neurotransmission
Authors: Prossin Alan , Koch Alisa , Campbell Phillip , Laumet Geoffroy , Stohler Christian S. , Dantzer Robert , Zubieta Jon-Kar
Published: October 2021

Behavioral conditioning and expectation can have profound impact on animal and human physiology. Placebo, administered under positive expectation in clinical trials, can have potent effects on disease pathology, obscuring active medications. Emerging evidence suggests placebo-responsive neurotransmitter systems (e.g., endogenous opioid) regulate immune function by manipulating inflammatory proteins including IL-18, a potent pro-inflammatory, nociceptive cytokine implicated in pathophysiology of various diseases. Validation that neuroimmune interactions involving brain μ-opioid receptor (MOR) activity and plasma IL-18 underlie placebo analgesic expectation could have widespread clinical applications. Unfortunately, current lack of mechanistic clarity obfuscates clinical translation. To elucidate neuroimmune interactions underlying placebo analgesia, we exposed 37 healthy human volunteers to a standardized pain challenge on each of 2 days within a Positron Emission Tomography (PET) neuroimaging paradigm using the MOR selective radiotracer, 11C-Carfentanil (CFN). Each day volunteers received an intervention (placebo under analgesic expectation or no treatment), completed PET scanning, and rated their pain experience. MOR BPND parametric maps were generated from PET scans using standard methods. Results showed placebo reduced plasma IL-18 during pain (W74 = −3.7, p < 0.001), the extent correlating with reduction in pain scores. Placebo reduction in IL-18 covaried with placebo-induced endogenous opioid release in the left nucleus accumbens (T148 = 3.33; puncorr < 0.001) and left amygdala (T148 = 3.30; puncorr < 0.001). These findings are consistent with a modulating effect of placebo (under analgesic expectation in humans) on a potent nociceptive, pro-inflammatory cytokine (IL-18) and underlying relationships with endogenous opioid activity, a neurotransmitter system critically involved in pain, stress, and mood regulation.
Worldwide prevalence of suicidal ideation and suicide plan among people with schizophrenia: a meta-analysis and systematic review of epidemiological surveys
Authors: Bai W. , Liu Z. H. , Jiang Y. Y. , Zhang Q. E. , Rao W. W. , Cheung T. , Hall B. J. , Xiang Y. T.
Published: October 2021

Schizophrenia is a severe psychiatric disorder with high premature mortality rates. This is a meta-analysis and systematic review of the prevalence of suicidal ideation (SI) and suicide plan (SP) among people with schizophrenia. PubMed, Web of Science, Embase, and PsycINFO were systematically searched from their respective inception to October 10, 2020. Data on prevalence of SI and/or SP were synthesized using the random effects model. Twenty-six studies covering 5079 people with schizophrenia were included for meta-analysis. The lifetime and point prevalence of SI were 34.5% (95% CI: 28.2−40.9%), and 29.9% (95% CI: 24.2−35.6%), respectively. The lifetime prevalence of SP was 44.3% and the point prevalence of SP ranged between 6.4 and 13%. Subgroup and meta-regression analyses revealed that source of patients, survey countries, and sample size were significantly associated with the point prevalence of SI, while male proportion and quality assessment scores were significantly associated with the lifetime and point prevalence of SI. Survey time and mean age were significantly associated with lifetime prevalence of SI. Both SI and SP are common in people living with schizophrenia, especially in males and inpatients. Routine screening and effective interventions for SI and SP should be implemented in this population.
Engineering of Fe-pnictide heterointerfaces by electrostatic principles
Authors: Haindl Silvia , Nikolaev Sergey , Sato Michiko , Sasase Masato , MacLaren Ian
Published: October 2021

Interface-related phenomena have great potential to control the superconducting state in Fe-based superconductors. We propose a comprehensive classification of Fe-pnictide heterointerfaces based on electrostatic principles that allow the prediction of the interface microstructure, in particular, distinguishing between clean heterointerfaces and the formation of interfacial layers. The concept was successfully tested on a novel LnOFeAs/BaFe2As2 (Ln = La, Sm) Fe-pnictide heterostructure. With the addition of different cations/anions, it is possible to produce clean interfaces or interfacial layers. The impact of the microstructure on superconductivity in the Fe-pnictide heterostructures is discussed.
Objective comparison of methods to decode anomalous diffusion
Authors: Muñoz-Gil Gorka , Volpe Giovanni , Garcia-March Miguel Angel , Aghion Erez , Argun Aykut , Hong Chang Beom , Bland Tom , Bo Stefano , Conejero J. Alberto , Firbas Nicolás , Garibo i Orts Òscar , Gentili Alessia , Huang Zihan , Jeon Jae-Hyung , Kabbech Hélène , Kim Yeongjin , Kowalek Patrycja , Krapf Diego , Loch-Olszewska Hanna , Lomholt Michael A. , Masson Jean-Baptiste , Meyer Philipp G. , Park Seongyu , Requena Borja , Smal Ihor , Song Taegeun , Szwabiński Janusz , Thapa Samudrajit , Verdier Hippolyte , Volpe Giorgio , Widera Artur , Lewenstein Maciej , Metzler Ralf , Manzo Carlo
Published: October 2021

Deviations from Brownian motion leading to anomalous diffusion are found in transport dynamics from quantum physics to life sciences. The characterization of anomalous diffusion from the measurement of an individual trajectory is a challenging task, which traditionally relies on calculating the trajectory mean squared displacement. However, this approach breaks down for cases of practical interest, e.g., short or noisy trajectories, heterogeneous behaviour, or non-ergodic processes. Recently, several new approaches have been proposed, mostly building on the ongoing machine-learning revolution. To perform an objective comparison of methods, we gathered the community and organized an open competition, the Anomalous Diffusion challenge (AnDi). Participating teams applied their algorithms to a commonly-defined dataset including diverse conditions. Although no single method performed best across all scenarios, machine-learning-based approaches achieved superior performance for all tasks. The discussion of the challenge results provides practical advice for users and a benchmark for developers.
Normal & reversed spin mobility in a diradical by electron-vibration coupling
Authors: Shen Yi , Xue Guodong , Dai Yasi , Quintero Sergio Moles , Chen Hanjiao , Wang Dongsheng , Miao Fang , Negri Fabrizia , Zheng Yonghao , Casado Juan
Published: October 2021

π−conjugated radicals have great promise for use in organic spintronics, however, the mechanisms of spin relaxation and mobility related to radical structural flexibility remain unexplored. Here, we describe a dumbbell shape azobenzene diradical and correlate its solid-state flexibility with spin relaxation and mobility. We employ a combination of X-ray diffraction and Raman spectroscopy to determine the molecular changes with temperature. Heating leads to: i) a modulation of the spin distribution; and ii) a “normal” quinoidal → aromatic transformation at low temperatures driven by the intramolecular rotational vibrations of the azobenzene core and a “reversed” aromatic → quinoidal change at high temperatures activated by an azobenzene bicycle pedal motion amplified by anisotropic intermolecular interactions. Thermal excitation of these vibrational states modulates the diradical electronic and spin structures featuring vibronic coupling mechanisms that might be relevant for future design of high spin organic molecules with tunable magnetic properties for solid state spintronics.
Anti-spike antibody response to natural SARS-CoV-2 infection in the general population
Authors: Wei Jia , Matthews Philippa C. , Stoesser Nicole , Maddox Thomas , Lorenzi Luke , Studley Ruth , Bell John I. , Newton John N. , Farrar Jeremy , Diamond Ian , Rourke Emma , Howarth Alison , Marsden Brian D. , Hoosdally Sarah , Jones E. Yvonne , Stuart David I. , Crook Derrick W. , Peto Tim E. A. , Pouwels Koen B. , Walker A. Sarah , Eyre David W. ,   the COVID-19 Infection Survey team, Thomas Tina , Cook Duncan , Ayoubkhani Daniel , Black Russell , Felton Antonio , Crees Megan , Jones Joel , Lloyd Lina , Sutherland Esther , Pritchard Emma , Vihta Karina-Doris , Doherty George , Kavanagh James , Chau Kevin K. , Hatch Stephanie B. , Ebner Daniel , Ferreira Lucas Martins , Christott Thomas , Dejnirattisai Wanwisa , Mongkolsapaya Juthathip , Cameron Sarah , Tamblin-Hopper Phoebe , Wolna Magda , Brown Rachael , Cornall Richard , Screaton Gavin , Lythgoe Katrina , Bonsall David , Golubchik Tanya , Fryer Helen , Cox Stuart , Paddon Kevin , James Tim , House Thomas , Robotham Julie , Birrell Paul , Jordan Helena , Sheppard Tim , Athey Graham , Moody Dan , Curry Leigh , Brereton Pamela , Jarvis Ian , Godsmark Anna , Morris George , Mallick Bobby , Eeles Phil , Hay Jodie , VanSteenhouse Harper , Lee Jessica , White Sean , Evans Tim , Bloemberg Lisa , Allison Katie , Pandya Anouska , Davis Sophie , Conway David I. , MacLeod Margaret , Cunningham Chris
Published: October 2021

Understanding the trajectory, duration, and determinants of antibody responses after SARS-CoV-2 infection can inform subsequent protection and risk of reinfection, however large-scale representative studies are limited. Here we estimated antibody response after SARS-CoV-2 infection in the general population using representative data from 7,256 United Kingdom COVID-19 infection survey participants who had positive swab SARS-CoV-2 PCR tests from 26-April-2020 to 14-June-2021. A latent class model classified 24% of participants as ‘non-responders’ not developing anti-spike antibodies, who were older, had higher SARS-CoV-2 cycle threshold values during infection (i.e. lower viral burden), and less frequently reported any symptoms. Among those who seroconverted, using Bayesian linear mixed models, the estimated anti-spike IgG peak level was 7.3-fold higher than the level previously associated with 50% protection against reinfection, with higher peak levels in older participants and those of non-white ethnicity. The estimated anti-spike IgG half-life was 184 days, being longer in females and those of white ethnicity. We estimated antibody levels associated with protection against reinfection likely last 1.5-2 years on average, with levels associated with protection from severe infection present for several years. These estimates could inform planning for vaccination booster strategies.
The membrane associated accessory protein is an adeno-associated viral egress factor
Authors: Elmore Zachary C. , Patrick Havlik L. , Oh Daniel K. , Anderson Leif , Daaboul George , Devlin Garth W. , Vincent Heather A. , Asokan Aravind
Published: October 2021

Adeno-associated viruses (AAV) rely on helper viruses to transition from latency to lytic infection. Some AAV serotypes are secreted in a pre-lytic manner as free or extracellular vesicle (EV)-associated particles, although mechanisms underlying such are unknown. Here, we discover that the membrane-associated accessory protein (MAAP), expressed from a frameshifted open reading frame in the AAV cap gene, is a novel viral egress factor. MAAP contains a highly conserved, cationic amphipathic domain critical for AAV secretion. Wild type or recombinant AAV with a mutated MAAP start site (MAAPΔ) show markedly attenuated secretion and correspondingly, increased intracellular retention. Trans-complementation with MAAP restored secretion of multiple AAV/MAAPΔ serotypes. Further, multiple processing and analytical methods corroborate that one plausible mechanism by which MAAP promotes viral egress is through AAV/EV association. In addition to characterizing a novel viral egress factor, we highlight a prospective engineering platform to modulate secretion of AAV vectors or other EV-associated cargo.
The serine proteases dipeptidyl-peptidase 4 and urokinase are key molecules in human and mouse scar formation
Authors: Vorstandlechner Vera , Laggner Maria , Copic Dragan , Klas Katharina , Direder Martin , Chen Yiyan , Golabi Bahar , Haslik Werner , Radtke Christine , Tschachler Erwin , Hötzenecker Konrad , Ankersmit Hendrik Jan , Mildner Michael
Published: October 2021

Despite recent advances in understanding skin scarring, mechanisms triggering hypertrophic scar formation are still poorly understood. In the present study, we investigate mature human hypertrophic scars and developing scars in mice at single cell resolution. Compared to normal skin, we find significant differences in gene expression in most cell types present in scar tissue. Fibroblasts show the most prominent alterations in gene expression, displaying a distinct fibrotic signature. By comparing genes upregulated in murine fibroblasts during scar development with genes highly expressed in mature human hypertrophic scars, we identify a group of serine proteases, tentatively involved in scar formation. Two of them, dipeptidyl-peptidase 4 (DPP4) and urokinase (PLAU), are further analyzed in functional assays, revealing a role in TGFβ1-mediated myofibroblast differentiation and over-production of components of the extracellular matrix in vitro. Topical treatment with inhibitors of DPP4 and PLAU during scar formation in vivo shows anti-fibrotic activity and improvement of scar quality, most prominently after application of the PLAU inhibitor BC-11. In this study, we delineate the genetic landscape of hypertrophic scars and present insights into mechanisms involved in hypertrophic scar formation. Our data suggest the use of serine protease inhibitors for the treatment of skin fibrosis.
Clinical practices underlie COVID-19 patient respiratory microbiome composition and its interactions with the host
Authors: Lloréns-Rico Verónica , Gregory Ann C. , Van Weyenbergh Johan , Jansen Sander , Van Buyten Tina , Qian Junbin , Braz Marcos , Menezes Soraya Maria , Van Mol Pierre , Vanderbeke Lore , Dooms Christophe , Gunst Jan , Hermans Greet , Meersseman Philippe ,   CONTAGIOUS collaborators, Van Herck Yannick , Wilmer Alexander , Casaer Michael , Rex Stephen , Lorent Nathalie , Yserbyt Jonas , Testelmans Dries , Thevissen Karin , Wauters Els , Neyts Johan , Lambrechts Diether , Wauters Joost , Raes Jeroen
Published: October 2021

Understanding the pathology of COVID-19 is a global research priority. Early evidence suggests that the respiratory microbiome may be playing a role in disease progression, yet current studies report contradictory results. Here, we examine potential confounders in COVID-19 respiratory microbiome studies by analyzing the upper (n = 58) and lower (n = 35) respiratory tract microbiome in well-phenotyped COVID-19 patients and controls combining microbiome sequencing, viral load determination, and immunoprofiling. We find that time in the intensive care unit and type of oxygen support, as well as associated treatments such as antibiotic usage, explain the most variation within the upper respiratory tract microbiome, while SARS-CoV-2 viral load has a reduced impact. Specifically, mechanical ventilation is linked to altered community structure and significant shifts in oral taxa previously associated with COVID-19. Single-cell transcriptomics of the lower respiratory tract of COVID-19 patients identifies specific oral bacteria in physical association with proinflammatory immune cells, which show higher levels of inflammatory markers. Overall, our findings suggest confounders are driving contradictory results in current COVID-19 microbiome studies and careful attention needs to be paid to ICU stay and type of oxygen support, as bacteria favored in these conditions may contribute to the inflammatory phenotypes observed in severe COVID-19 patients.
Refining models of archaic admixture in Eurasia with ArchaicSeeker 2.0
Authors: Yuan Kai , Ni Xumin , Liu Chang , Pan Yuwen , Deng Lian , Zhang Rui , Gao Yang , Ge Xueling , Liu Jiaojiao , Ma Xixian , Lou Haiyi , Wu Taoyang , Xu Shuhua
Published: October 2021

We developed a method,ArchaicSeeker 2.0, to identify introgressed hominin sequences and model multiple-wave admixture. The new method enabled us to discern two waves of introgression from both Denisovan-like and Neanderthal-like hominins in present-day Eurasian populations and an ancient Siberian individual. We estimated that an early Denisovan-like introgression occurred in Eurasia around 118.8–94.0 thousand years ago (kya). In contrast, we detected only one single episode of Denisovan-like admixture in indigenous peoples eastern to the Wallace-Line. Modeling ancient admixtures suggested an early dispersal of modern humans throughout Asia before the Toba volcanic super-eruption 74 kya, predating the initial peopling of Asia as proposed by the traditional Out-of-Africa model. Survived archaic sequences are involved in various phenotypes including immune and body mass (e.g.,ZNF169), cardiovascular and lung function (e.g.,HHAT), UV response and carbohydrate metabolism (e.g.,HYAL1/HYAL2/HYAL3), while “archaic deserts” are enriched with genes associated with skin development and keratinization.
Structural basis of terephthalate recognition by solute binding protein TphC
Authors: Gautom Trishnamoni , Dheeman Dharmendra , Levy Colin , Butterfield Thomas , Alvarez Gonzalez Guadalupe , Le Roy Philip , Caiger Lewis , Fisher Karl , Johannissen Linus , Dixon Neil
Published: October 2021

Biological degradation of Polyethylene terephthalate (PET) plastic and assimilation of the corresponding monomers ethylene glycol and terephthalate (TPA) into central metabolism offers an attractive route for bio-based molecular recycling and bioremediation applications. A key step is the cellular uptake of the non-permeable TPA into bacterial cells which has been shown to be dependent upon the presence of the key tphC gene. However, little is known from a biochemical and structural perspective about the encoded solute binding protein, TphC. Here, we report the biochemical and structural characterisation of TphC in both open and TPA-bound closed conformations. This analysis demonstrates the narrow ligand specificity of TphC towards aromatic para-substituted dicarboxylates, such as TPA and closely related analogues. Further phylogenetic and genomic context analysis of the tph genes reveals homologous operons as a genetic resource for future biotechnological and metabolic engineering efforts towards circular plastic bio-economy solutions.
Resolvin-D2 targets myogenic cells and improves muscle regeneration in Duchenne muscular dystrophy
Authors: Dort Junio , Orfi Zakaria , Fabre Paul , Molina Thomas , Conte Talita C. , Greffard Karine , Pellerito Ornella , Bilodeau Jean-François , Dumont Nicolas A.
Published: October 2021

Lack of dystrophin causes muscle degeneration, which is exacerbated by chronic inflammation and reduced regenerative capacity of muscle stem cells in Duchenne Muscular Dystrophy (DMD). To date, glucocorticoids remain the gold standard for the treatment of DMD. These drugs are able to slow down the progression of the disease and increase lifespan by dampening the chronic and excessive inflammatory process; however, they also have numerous harmful side effects that hamper their therapeutic potential. Here, we investigated Resolvin-D2 as a new therapeutic alternative having the potential to target multiple key features contributing to the disease progression. Our in vitro findings showed that Resolvin-D2 promotes the switch of macrophages toward their anti-inflammatory phenotype and increases their secretion of pro-myogenic factors. Moreover, Resolvin-D2 directly targets myogenic cells and promotes their differentiation and the expansion of the pool of myogenic progenitor cells leading to increased myogenesis. These effects are ablated when the receptor Gpr18 is knocked-out, knocked-down, or blocked by the pharmacological antagonist O-1918. Using different mouse models of DMD, we showed that Resolvin-D2 targets both inflammation and myogenesis leading to enhanced muscle function compared to glucocorticoids. Overall, this preclinical study has identified a new therapeutic approach that is more potent than the gold-standard treatment for DMD.
PlantPathMarks (PPMdb): an interactive hub for pathways-based markers in plant genomes
Authors: Mokhtar Morad M. , El Allali Achraf , Hegazy Mohamed-Elamir F. , Atia Mohamed A. M.
Published: October 2021

A﻿bstract

Over the past decade, the problem of finding an efficient gene-targeting marker set or signature for plant trait characterization has remained challenging. Many databases focusing on pathway mining have been released with one major deficiency, as they lack to develop marker sets that target only genes controlling a specific pathway or certain biological process. Herein, we present the PlantPathMarks database (PPMdb) as a comprehensive, web-based, user-friendly, and interactive hub for pathway-based markers in plant genomes. Based on our newly developed pathway gene set mining approach, two novel pathway-based marker systems called pathway gene-targeted markers (PGTMs) and pathway microsatellite-targeted markers (PMTMs) were developed as a novel class of annotation-based markers. In the PPMdb database, 2,690,742 pathway-based markers reflecting 9,894 marker panels were developed across 82 plant genomes. The markers include 691,555 PGTMs and 1,999,187 PMTMs. Across these genomes, 165,378 enzyme-coding genes were mapped against 126 KEGG reference pathway maps. PPMdb is furnished with three interactive visualization tools (Map Browse, JBrowse and Species Comparison) to visualize, map, and compare the developed markers over their KEGG reference pathway maps. All the stored marker panels can be freely downloaded. PPMdb promises to create a radical shift in the paradigm of the area of molecular marker research. The use of PPMdb as a mega-tool represents an impediment for non-bioinformatician plant scientists and breeders. PPMdb is freely available at http://ppmdb.easyomics.org.
Comparing left atrial indices by CMR in association with left ventricular diastolic dysfunction and adverse clinical outcomes
Authors: Nguyen James , Weber Jonathan , Hsu Brittany , Mulyala Rajasekhar R. , Wang Lin , Cao J. Jane
Published: October 2021

Left atrial (LA) features are altered when diastolic dysfunction (DD) is present. The relations of LA features to the DD severity and to adverse outcomes remain unclear using CMR images. We sought to compare LA features including volumes, emptying fraction, and strains as predictors of left ventricular (LV) DD and adverse outcomes. We compared four groups including normal controls (n = 32), grade I DD (n = 69), grade II DD (n = 42), and grade III DD (n = 21). DD was graded by echocardiography following the current ASE guidelines. Maximum LA volume (LAVmax), minimum LA volume (LAVmin), and LA emptying fraction (LAEF) were assessed using CMR cine images. Phasic LA strains including reservoir, conduit, and booster pump strain were assessed by feature tracking. The outcome was a composite of hospital admissions for heart failure and all-cause mortality analyzed using Cox proportional hazard models. LAVmax and LAVmin were progressively larger while LAEF and LA strain measures were lower with worsening degree of DD (all p < 0.001). Among 132 patients with DD, 61 reached the composite outcome after on average 36-months of follow-up. Each of the LA parameters except for LA conduit strain was an independent predictor of the outcome in the adjusted Cox proportional hazard models (all p < 0.001). They remained significant outcome predictors after the model additionally adjusted for LV longitudinal strain. The AUC of outcome prediction was highest by LAEF (0.760) followed by LA reservoir strain (0.733) and LAVmin (0.725). Among all the LA features, increased LA volumes, reduced LAEF, reduced LA reservoir and booster pump strains were all associated with DD and DD severity. While LA strains are valuable, conventional parameters such as LAEF and LAVmin remain to be highly effective in outcome prediction with comparable performance.
Contribution of on-road transportation to PM2.5
Authors: Li Chao , Managi Shunsuke
Published: October 2021

Fine particulate matter (PM2.5) mainly originates from combustion emissions. On-road transportation is considered one of the primary sources of PM2.5 emission. The relationship between on-road transportation and PM2.5 concentration varies temporally and spatially, and the estimation for this variation is important for policymaking. Here, we reveal the quantitative association of PM2.5 concentration with on-road transportation by the spatial panel Durbin model and the geographical and temporal weighted regression. We find that 6.17 billion kilometres (km) per km2 on-road transportation increase is associated with a 1-μg/m3 county-level PM2.5 concentration increase in the contiguous United States. On-road transportation marginally contributes to PM2.5, only 1.09% on average. Approximately 3605 premature deaths are attributed to PM2.5 from on-road transportation in 2010, and about a total of 50,223 premature deaths ascribe to PM2.5 taking 6.49% from 2003 to 2016. Our findings shed light on the necessity of the county-level policies considering the temporal and spatial variability of the relationship to further mitigate PM2.5 from on-road transportation.
High nuclearity structurally – related Mn supertetrahedral T4 aggregates
Authors: Skordi Katerina , Anastassiades Antonis , Fournet Adeline D. , Kumar Rahul , Schulze Michael , Wernsdorfer Wolfgang , Christou George , Nastopoulos Vassilios , Perlepes Spyros P. , Papatriantafyllopoulou Constantina , Tasiopoulos Anastasios J.
Published: October 2021

Three new nanosized clusters and single molecule magnets ([Mn24] and [Mn23]) with uncommon supertetrahedral T4 – like Mn/O cores prepared from the combination of pdH2 with (py)2CO in Mn cluster chemistry are reported.
Chiral optical scattering from helical and twisted silica nanoribbons
Authors: Liu Peizhao , Battie Yann , Okazaki Yutaka , Ryu Naoya , Pouget Emilie , Nlate Sylvain , Sagawa Takashi , Oda Reiko
Published: October 2021

Helical and twisted silica nanoribbons, deposited in an in-plane direction and with a random orientation, on a quartz substrate showed chiral optical scattering, and helical nanoribbons had a g-factor of the order of 10−2 below 250 nm.
Cross-linking of S-nitrosothiolated AIEgens inside cancer cells to monitor NO release and reverse chemo-resistance
Authors: Fan Ying , Wu Wen , Luo Tingrong , Hu Yuchen , Zhang Qianyu , Zhang Jinqiang , Xia Xuefeng
Published: October 2021

S-Nitrosothiolated AIEgens have been demonstrated to monitor NO release and reverse chemi-resistance.
Electropumping of nanofluidic water by linear and angular momentum coupling: theoretical foundations and molecular dynamics simulations
Authors: Daivis Peter J. , Hansen J. S. , Todd B. D.
Published: October 2021

Water confined by asymmetric hydrophobic/hydrophilic walls (left) and symmetric hydrophilic walls (right), and associated streaming velocity profiles in the steady-state after application of a rotating electric field.
Femtosecond intersystem crossing to the reactive triplet state of the 2,6-dithiopurine skin cancer photosensitizer
Authors: Ortiz-Rodríguez Luis A. , Hoehn Sean J. , Acquah Chris , Abbass Nadia , Waidmann Lidia , Crespo-Hernández Carlos E.
Published: October 2021

This study elucidates the electronic relaxation mechanism leading to the population of the reactive triplet state in 2,6-dithiopurine; the most effective dithionated nucleobase skin cancer photosensitizer agent reported thus far.
A heterogeneous catalytic strategy for facile production of benzimidazoles and quinoxalines from primary amines using the Al-MCM-41 catalyst
Authors: Vasu Amrutham , Naresh Mameda , Krishna Sai Gajula , Divya Rohini Yennamaneni , Murali Boosa , Ramulamma Madasu , Ramunaidu Addipilli , Narender Nama
Published: October 2021

This study reports a straightforward heterogeneous catalytic (Al-MCM-41) approach to synthesize nitrogen heterocycle moieties from primary amines under solvent-free conditions.
An effective non-equivalent ion exchange method for building an advanced Z-scheme WO3/Bi2WO6 photocatalyst
Authors: Shao Yiliang , Jin Xingzhi , Li Chunlei , Zheng Yi
Published: October 2021

X-ray diffraction (XRD) patterns of (a) WO3, Bi2WO6 and (b) WBs composites.
Atomically thin telluride multiheterostructures: toward spatial modulation of bandgaps
Authors: Hao Zheng , Xu Kai , Kang Junzhe , Chen Changqiang , Zhu Wenjuan
Published: October 2021

Monolayer WSe2−2xTe2x multiheterostructures were synthesized using chemical vapor deposition. Field-effect transistors with channels parallel and perpendicular to the multiheterostructure rings show distinct current transport and optical response.
An electrochemically reduced ultra-high mass loading three-dimensional carbon nanofiber network: a high energy density symmetric supercapacitor with a reproducible and stable cell voltage of 2.0 V
Authors: Ojha Gunendra Prasad , Pant Bishweshwar , Acharya Jiwan , Park Mira
Published: October 2021

Thickness and mass-dependent free-standing, highly conductive Na+-LBL 3D-CNF electrodes were fabricated via multi-step fabrication techniques for high-performance symmetric supercapacitors.
Correction: I2/TBHP mediated diastereoselective synthesis of spiroaziridines
Authors: Ashitha Kizhakkan Thiruthi , Vinaya Puthiya Purayil , Krishna Ajay , Vincent Deepthy Cheeran , Jalaja Renjitha , Varughese Sunil , Somappa Sasidhar Balappa
Published: October 2021

Correction for ‘I2/TBHP mediated diastereoselective synthesis of spiroaziridines’ by Kizhakkan Thiruthi Ashitha et al., Org. Biomol. Chem., 2020, 18, 1588–1593, DOI: 10.1039/C9OB02711D.
A series of lanthanide–quinoxaline-2,3(1H,4H)-dione complexes containing 1D chiral Ln2O3 (Ln = Eu, Tb, Sm, Dy) chains: luminescent properties and response to small molecules
Authors: Hassan Sadaf ul , Farid Muhammad Asim , Wang Yingxia
Published: October 2021

A series of isostructural lanthanide–quinoxaline-2,3(1H,4H)-dione containing 1D chiral chains shows high sensing effect toward the small solvent molecules, in which tertiary butanol was an excellent sensitizer, while tetrahydrofuran was a highly quenching species.
Correction: Unraveling variation on the profile aroma compounds of strong aroma type of Baijiu in different regions by molecular matrix analysis and olfactory analysis
Authors: Hong Jiaxin , Wang Junshan , Zhang Chunsheng , Zhao Zhigang , Tian Wenjing , Wu Yashuai , Chen Hao , Zhao Dongrui , Sun Jinyuan
Published: October 2021

Correction for ‘Unraveling variation on the profile aroma compounds of strong aroma type of Baijiu in different regions by molecular matrix analysis and olfactory analysis’ by Jiaxin Hong et al., RSC Adv., 2021, 11, 33511–33521. DOI: 10.1039/D1RA06073B.
Correction: Sample preparation considerations for surface and crystalline properties and ecotoxicity of bare and silica-coated magnetite nanoparticles
Authors: Bondarenko Lyubov , Terekhova Vera , Kahru Anne , Dzhardimalieva Gulzhian , Kelbysheva Elena , Tropskaya Nataliya , Kydralieva Kamila
Published: October 2021

Correction for ‘Sample preparation considerations for surface and crystalline properties and ecotoxicity of bare and silica-coated magnetite nanoparticles’ by Lyubov Bondarenko et al., RSC Adv., 2021, 11, 32227–32235. DOI: 10.1039/D1RA05703K.
Whole-cell screening of oxidative enzymes using genetically encoded sensors
Authors: Kardashliev Tsvetan , Weingartner Alexandra , Romero Elvira , Schwaneberg Ulrich , Fraaije Marco , Panke Sven , Held Martin
Published: October 2021

Genetically encoded biosensors enable efficient high-throughput screening of oxidative enzyme libraries.
Old and new adventures with fatty acids and their oxylipins: The road towards personalised clinical nutrition
Authors: Gibson Robert
Published: October 2021

After paying homage to the work of E. Chevreul, Prof. Robert Gibson went on in a lighthearted way to find similarities in the way they both approached their respective fields of research, as well as their way of life. Prof. Robert Gibson, who was awarded the 2021 Chevreul Medal, reported that “his huge delight was to witness the massive growth of lipid research and to have played a role in elucidating the role of dietary fats in the health of mothers and their babies”. Prof. Gibson highlighted some of the major results he collected from Australian clinical studies conducted on the role of omega-3 fatty acids on the health outcomes of mothers and their infants. He first discussed the role of fish oil on visual acuity of babies and demonstrated that infant formulas supplying more than 1% of linolenic acid (ALA) seemed adequate to ensure optimal visual and cognitive development of term infants. However, in preterm infants, whether there is a specific need for DHA above the benefit provided by ALA, still needs to be clarified. He reported a small beneficial impact on the cognitive development of preterm infants receiving DHA enriched breast milk of their mothers (1% of total fatty acids). He then discussed data from his large randomised clinical trials conducted on pregnant women receiving a DHA dietary treatment (800 mg/d DHA) or placebo, that suggested that DHA may decrease the risk of preterm birth (DOMInO trial, 2400 women). This effect was confirmed in the ORIP trial (5400 women) which found that preterm birth could be prevented by a DHA supplement treatment mainly in women with a singleton pregnancy who had a low omega-3 status in the first trimester. In the last part of his review, Robert Gibson described the use of a new low cost, rapid and efficient method to monitor changes in blood levels of omega-3 fatty acids with clinical outcomes: the Dried Blood Spots (DBS) technology. The validation of this technique has been demonstrated in large trials like N3RO and ORIP involving large cohorts of women, which could not have been obtained easily by classical analysis of lipids. He went on to point out that free fatty acids (generally not explored despite their importance in many metabolic disorders) and oxylipins, are both stable and easily identified when they are preserved in a dry state on a paper matrix (DBS), thus opening new fields of research. To conclude, the major impact of Prof. Robert Gibson’s work was identifying and overcoming one of the causes of early preterm birth (omega-3 deficiency), developing a tool to rapidly assess omega-3 status (the DBS technique) that together is close to being implemented into the world health system.
Ferromagnetic resonances in single-crystal yttrium iron garnet nanofilms fabricated by metal-organic decomposition
Authors: Wang Szu-Fan (Paul) , Chorazewicz Kayetan , Lamichhane Suvechhya , Parrott Ronald A. , Cabrini Stefano , Fischer Peter , Kent Noah , Turner John H. , Ishibashi Takayuki , Frohock Zachary Parker , Wisser Jacob J. , Li Peng , Zielinski Ruthi , Herrington Bryce , Suzuki Yuri , Wu Mingzhong , Munechika Keiko , Pina-Hernandez Carlos , Streubel Robert , Sweet Allen A.
Published: October 2021

Tunable microwave and millimeter wave oscillators and bandpass filters with ultra-low phase noise play a critical role in electronic devices, including wireless communication, microelectronics, and quantum computing. Magnetic materials, such as yttrium iron garnet (YIG), possess ultra-low phase noise and a ferromagnetic resonance tunable up to tens of gigahertz. Here, we report structural and magnetic properties of single-crystal 60 and 130 nm-thick YIG films prepared by metal-organic decomposition epitaxy. These films, consisting of multiple homoepitaxially grown monolayers, are atomically flat and possess magnetic properties similar to those grown with liquid-phase epitaxy, pulsed laser deposition, and sputtering. Our approach does not involve expensive high-vacuum deposition systems and is a true low-cost alternative to current commercial techniques that have the potential to transform the industry.
Testing the waters to find the ‘goldilocks’ zone: fine-scale movement of
Authors: da Silva Charlene , Kerwath Sven E. , Winker Henning , Lamberth Stephen J. , Attwood Colin G. , Wilke Chris G. , Næsje Tor F.
Published: October 2021

The fine-scale movement of Mustelus mustelus in relation to environmental conditions was investigated at various temporal scales with acoustic telemetry and temperature–depth transmitters inside a coastal marine protected area in South Africa. Twenty-four sharks were equipped with acoustic tags and logged by an array of 28 acoustic receivers from November 2006 to November 2008. Generalised additive and generalised additive mixed models (GAMMs) were used to explain patterns of movement in terms of the environmental conditions related to temperature, the rate of change of temperature, tidal flow, diel cycle and moon phase. The most important environmental parameters affecting movement and direction of movement were related to absolute temperature and changes in temperature at the position of the shark. The movement of M. mustelus was not affected by tide and only minimally affected by the diel cycle, suggesting behavioural thermoregulation as the ultimate cause of the movements. M. mustelus preferred temperatures from 18 to 22°C, as determined by GAMMs for environmental conditions experienced in summer. The combination of the thermal environment, rich feeding grounds and protective effect of the Langebaan Marine Protected Area may explain the high abundance and regular occurrence of M. mustelus within this marine protected area.
Reconstructing Kenya’s total freshwater fisheries catches: 1950–2017
Authors: Schubert Aidan , Nyingi Wanja , Tuda Paul , Aura Christopher M. , Obiero Kevin , Manyala Julius , Cowx Ian G. , Vianna Gabriel M. , Ansell Matthew , Meeuwig Jessica J. , Zeller Dirk
Published: October 2021

Most freshwater fisheries occur in developing countries, where freshwater fish underpin local food security and small-scale fisheries livelihoods. Comprehensive catch data are fundamental to support the sustainable management of freshwater fisheries. However, freshwater catch data reported by the Food and Agriculture Organization of the United Nations (FAO) on behalf of countries under-represent freshwater fisheries because they are dominated by fragmented and highly dispersed small-scale sectors, often with no designated landing sites. Kenya is an emerging economy with socioeconomically important freshwater fisheries and ongoing food security concerns. We undertook a reconstruction of freshwater fisheries catch data for Kenya for the period 1950–2017, aiming to improve the comprehensiveness of existing reported baseline data and to provide a more ecologically and spatially relevant time series dataset for research and management uses. We reconstructed catches for 16 major waterbodies in Kenya and found catches to be 32% higher than the data reported by the FAO on behalf of the country. The subsistence sector (small-scale, non-commercial, personal consumption) accounted for 71% of unreported catches, compared with 29% for artisanal sector catches (small-scale, commercial), suggesting that non-commercial catches for direct local consumption are substantially under-represented in nationally reported statistics and should receive greater attention to support sustainable food security in Kenya.
Predator-free short-hydroperiod wetlands enhance metamorph output in a threatened amphibian: insights into frog breeding behaviour evolution and conservation management
Authors: Beranek Chad T. , Sanders Samantha , Clulow John , Mahony Michael
Published: October 2021

Abstract Context Knowledge on the drivers of breeding behaviour is vital to understand amphibian ecology and conservation. Proposed drivers of amphibian reproductive behaviour include selection of optimum water quality, and avoidance of tadpole predators and competition. These hypotheses are underpinned by the logic that amphibians will choose breeding habitat that will result in enhanced metamorph output. Aims We aimed to infer key drivers that influence metamorph output in the threatened green and golden bell frog (Litoria aurea). We hypothesised that (1) metamorph output would be higher in recently refilled wetlands than in wetlands with a longer hydroperiod, (2) metamorph output would be negatively correlated with tadpole predator abundance, and (3) waterbodies with long hydroperiods would have higher abundances of aquatic predators and lower abundances of L. aurea tadpoles. Methods We tested these hypotheses by monitoring breeding, tadpole and predator abundances in a wild population of L. aurea. We coupled this with metamorph counts that were adjusted to represent per capita numbers via genetic means. We also ruled out the influence of detection probability in explaining the results with a manipulative experiment. Key results We found support for all three hypotheses and hence provide evidence that the adaptive behaviour of L. aurea to preference recently refilled wetlands is governed by the abundance of tadpole predators. We found metamorph counts per clutch to be 8.2-fold greater in short-hydroperiod wetlands (26 ± 15–44 95% CI) than in long-hydroperiod wetlands (3 ± 2–5 95% CI). Four predator taxa were associated with low metamorph output and two of these occurred in higher abundances in longer-hydroperiod wetlands. Conclusions and implications These results have provided evidence that the behavioural adaptation of L. aurea to select recently refilled wetlands has evolved in response to tadpole predation pressure. We recommend practitioners to conduct tadpole releases in newly refilled wetlands to enhance survival to metamorphosis in future reintroductions.
Two provably consistent divide-and-conquer clustering algorithms for large networks
Authors: Mukherjee Soumendu Sundar , Sarkar Purnamrita , Bickel Peter J.
Published: October 2021

Significance

In this paper, we present two divide-and-conquer algorithms for clustering large graphs. Both algorithms apply a base algorithm on several small subgraphs and then use these individual local clusterings to obtain a global clustering. We show that our methods help scale computationally intensive base clustering algorithms to large networks, and improve the algorithmic stability of some well-known algorithms.
Conformation-sensitive antibody reveals an altered cytosolic PAS/CNBh assembly during hERG channel gating
Authors: Harley Carol A. , Bernardo-Seisdedos Ganeko , Stevens-Sostre Whitney A. , Jones David K. , Azevedo Maria M. , Sampaio Paula , Lorga-Gomes Marta , Trudeau Matthew C. , Millet Oscar , Robertson Gail A. , Morais-Cabral João H.
Published: October 2021

Significance

The human ERG (hERG) voltage-gated K
+
channel has an important role in heart rhythm, and channel malfunction can result in arrhythmias and sudden death. The Per-Arnt-Sim (PAS) and cyclic nucleotide binding homology (CNBh) domains in hERG influence some of the channel’s unique functional properties. However, the role of these domains is not completely understood. We use a conformation-sensitive antibody to show that the PAS/CNBh assembly is an active participant in the mechanism of channel gating: the assembly is destabilized when the channel gate opens and stabilized when the gate is closed. This finding adds to the understanding of hERG and provides avenues to correct channel function in disease.
Simulation of heating and current drive sources for scenarios of the ITER research plan
Authors: Schneider Mireille , Lerche Ernesto , Van Eester Dirk , Hoenen Olivier , Jonsson Thomas , Mitterauer V. , Pinches S.D. , Polevoi A.R. , Poli Emanuele , Reich Matthias
Published: October 2021

Predicting the impact of heating and current drive (H&CD) sources is essential to evaluate the performance of ITER plasmas and to subsequently optimise the scenarios for the four stages of the ITER research plan. This should be done in the context of global transport calculations of complete plasma discharges. For this purpose, a dedicated workflow has been developed in the ITER integrated modelling and analysis suite as a modular component to be used together with transport solvers to quantify the dynamics of H&CD sources for the different phases of a plasma discharge, including possible synergetic effects between the heating sources. This paper presents the results of the combined modelling of H&CD sources for the ITER DT baseline 15 MA/5.3 T scenario including the synergy between neutral beam injection (NBI) of deuterium, fusion-born alpha particles and ion cyclotron resonance heating (ICRH) at the fundamental frequency of deuterium, showing modest synergetic effects. The results of the combined H&CD sources for an ITER 7.5 MA/2.65 T helium plasma of the second pre-fusion power operation phase (PFPO-2) are also shown, exhibiting more significant synergetic effects between the fundamental ICRH minority hydrogen heating and NBI hydrogen beams. Finally, a study of electron cyclotron heating absorption for an ITER helium PFPO scenario at 7.5 MA/2.65 T is also presented with a discussion on the edge parasitic absorption that arises under specific conditions.
Graphene-based dual-band near-perfect absorption in Rabi splitting between topological edge and Fabry–Perot cavity modes
Authors: Wei Tongtong , Su Zengping , Wang Yueke
Published: October 2021

We propose a graphene embedded one-dimensional (1D) topological photonic crystal heterostructure, where the coupling occurs between the topological edge mode (TEM) and the Fabry–Perot cavity mode (CM). It is shown that the coupling leads to the hybridization between TEM and CM, with a Rabi splitting. Based on finite element method, a dual-band near-perfect absorption is found in the Rabi splitting region in near-infrared range. The resonant wavelengths of the two absorption peaks are 1537 and 1579 nm, respectively. And the two absorption peaks can be modulated by the thickness of the defect layer, the coupling distance between TEM and CM, Fermi energy of graphene, and incident angle of light (under TE and TM polarization). In particular, when the Fermi energy of graphene slightly increases over 0.4 eV, the imaginary part of permittivity of graphene is near 0, so does the dual-band absorption. Theoretically, the TEM-CM coupling can be analyzed by the classic oscillator model. The controllable two absorption bands may achieve potential applications in active optoelectronic devices at communication wavelengths, such as optical switches, sensors and modulators.
Nonlinear pulse reshaping in a typically designed silicon-on-insulator waveguide and its application to generate a high repetition rate pulse train
Authors: Adhikary Somen , Basu Mousumi
Published: October 2021

A silicon-on-insulator (SOI) planar waveguide is designed with a small group velocity dispersion (β
2) ∼2.212 (ps2 m−1) and a quite high nonlinear coefficient (γ) of ∼360.57 (W−1 m−1). The designed waveguide is capable of reshaping a super-Gaussian input optical pulse into a parabolic pulse (PP), without any use of external gain. The same waveguide with a relatively longer length can also generate a triangular pulse (TP) by using a positive chirp at the input. In both cases, PP and TP are created at a much shorter optimum length (L
opt) of a few millimeters when compared to previously reported works on normal dispersion optical fibers. The interaction of a pulse pair inside such an SOI waveguide is investigated, for the first time as per our knowledge to generate a high-frequency (∼4.8 THz) pulse train, while lower repetition rate (∼180 GHz) pulses are used at the input. This study as a whole enables potential device applications in the domains of tunable high frequency (THz) pulse generators, optical signal processing, and many more.