bluuebunny/crossref_metadata_2025 huggingface dataset:
Dual‐Permeability Model Improvements for Representation of Preferential Flow in Fractured Clays
Authors: Aguilar‐López Juan P. , Bogaard Thom , Gerke Horst H.
Published: July 2020

Dual‐permeability models assume that the complete porous media system can be represented by two different interacting subsystems: the matrix and the fracture pore domain. For some soils like fractured clays, the fracture domain may be empty, which makes its physical behavior differ significantly from capillary flow. Our main hypothesis is that this kind of preferential flow systems can be represented as a dual‐permeability porous media by adapting the 2‐D formulation and initial conditions of the fracture domain and the mass exchange function. The performance of the dual‐permeability finite element solution was evaluated by comparing it to its equivalent 2‐D explicit fracture single‐permeability finite element model. The results of the numerical experiments show that the 2‐D dual‐permeability concept allows to simulate preferential flow in soils with fractures. This was achieved by improving the parameterization of the Mualem‐van Genuchten soil water retention curve of the fractured domain and the hydraulic conductivity exchange function for the first‐order mass exchange term for fractured soils. The exchange term hydraulic conductivity evaluated at the minimum value of the pressure heads of the two domains considerably improved the results as compared to using the well‐established arithmetic average of the hydraulic conductivity values from both domains. These two improvements of the dual‐permeability model approach are especially useful in cases where preferential flow systems consist mostly of relatively large, noncapillary fractures and macropores.
[18F]THK5317 imaging as a tool for predicting prospective cognitive decline in Alzheimer’s disease
Authors: Chiotis Konstantinos , Savitcheva Irina , Poulakis Konstantinos , Saint-Aubert Laure , Wall Anders , Antoni Gunnar , Nordberg Agneta
Published: July 2020

Cross-sectional studies have indicated potential for positron emission tomography (PET) in imaging tau pathology in Alzheimer’s disease (AD); however, its prognostic utility remains unproven. In a longitudinal, multi-modal, prognostic study of cognitive decline, 20 patients with a clinical biomarker-based diagnosis in the AD spectrum (mild cognitive impairment or dementia and a positive amyloid-beta PET scan) were recruited from the Cognitive Clinic at Karolinska University Hospital. The participants underwent baseline neuropsychological assessment, PET imaging with [18F]THK5317, [11C]PIB and [18F]FDG, magnetic resonance imaging, and in a subgroup cerebrospinal fluid (CSF) sampling, with clinical follow-up after a median 48 months (interquartile range = 32:56). In total, 11 patients declined cognitively over time, while 9 remained cognitively stable. The accuracy of baseline [18F]THK5317 binding in temporal areas was excellent at predicting future cognitive decline (area under the receiver operating curve 0.84–1.00) and the biomarker levels were strongly associated with the rate of cognitive decline (β estimate −33.67 to −31.02, p < 0.05). The predictive accuracy of the other baseline biomarkers was poor (area under the receiver operating curve 0.58–0.77) and their levels were not associated with the rate of cognitive decline (β estimate −4.64 to 15.78, p > 0.05). Baseline [18F]THK5317 binding and CSF tau levels were more strongly associated with the MMSE score at follow-up than at baseline (p < 0.05). These findings support a temporal dissociation between tau deposition and cognitive impairment, and suggest that [18F]THK5317 predicts future cognitive decline better than other biomarkers. The use of imaging markers for tau pathology could prove useful for clinical prognostic assessment and screening before inclusion in relevant clinical trials.
Coprophagy prevention alters microbiome, metabolism, neurochemistry, and cognitive behavior in a small mammal
Authors: Bo Ting-Bei , Zhang Xue-Ying , Kohl Kevin D , Wen Jing , Tian Shuang-Jie , Wang De-Hua
Published: July 2020

Many small mammals engage in coprophagy, or the behavior of consuming feces, as a means to meet nutritional requirements when feeding on low-quality foods. In addition to nutritional benefits, coprophagy may also help herbivores retain necessary gut microbial diversity and function, which may have downstream physiological effects, such as maintaining energy balance and cognitive function. Here, we used collars to prevent Brandt’s vole (Lasiopodomys brandtii) from engaging in coprophagy and monitored changes in microbial community structure, energy metabolism, and cognitive performance. In this research, we found that coprophagy prevention decreased alpha diversity of the gut microbiota, and altered proportions of microbial taxa such as Bacteroidetes, Firmicutes, and Oscillospira. Preventing coprophagy resulted in a reduced body mass, and increased food intake. Importantly, coprophagy prevention decreased vole cognitive behavior and altered levels of neurotransmitters in brain. Daily acetate administration was able to reverse some of the coprophagy prevention-induced changes in microbiota composition, metabolism, neurochemistry, and cognitive behavior. These findings identify the functional importance of coprophagy behavior and interactions between the gut microbiota, energy metabolism, and neurological function. Our results suggest that coprophagy contributes to stabilizing the gut microbiota, promoting microbial metabolism, maintaining host energy balance and, consequently, altering cognitive performance.
Multi-parent populations in crops: a toolbox integrating genomics and genetic mapping with breeding
Authors: Scott Michael F. , Ladejobi Olufunmilayo , Amer Samer , Bentley Alison R. , Biernaskie Jay , Boden Scott A. , Clark Matt , Dell’Acqua Matteo , Dixon Laura E. , Filippi Carla V. , Fradgley Nick , Gardner Keith A. , Mackay Ian J. , O’Sullivan Donal , Percival-Alwyn Lawrence , Roorkiwal Manish , Singh Rakesh Kumar , Thudi Mahendar , Varshney Rajeev Kumar , Venturini Luca , Whan Alex , Cockram James , Mott Richard
Published: July 2020

Crop populations derived from experimental crosses enable the genetic dissection of complex traits and support modern plant breeding. Among these, multi-parent populations now play a central role. By mixing and recombining the genomes of multiple founders, multi-parent populations combine many commonly sought beneficial properties of genetic mapping populations. For example, they have high power and resolution for mapping quantitative trait loci, high genetic diversity and minimal population structure. Many multi-parent populations have been constructed in crop species, and their inbred germplasm and associated phenotypic and genotypic data serve as enduring resources. Their utility has grown from being a tool for mapping quantitative trait loci to a means of providing germplasm for breeding programmes. Genomics approaches, including de novo genome assemblies and gene annotations for the population founders, have allowed the imputation of rich sequence information into the descendent population, expanding the breadth of research and breeding applications of multi-parent populations. Here, we report recent successes from crop multi-parent populations in crops. We also propose an ideal genotypic, phenotypic and germplasm ‘package’ that multi-parent populations should feature to optimise their use as powerful community resources for crop research, development and breeding.
Author Correction: Naturally-occurring cholesterol analogues in lipid nanoparticles induce polymorphic shape and enhance intracellular delivery of mRNA
Authors: Patel Siddharth , Ashwanikumar N. , Robinson Ema , Xia Yan , Mihai Cosmin , Griffith Joseph P. , Hou Shangguo , Esposito Adam A. , Ketova Tatiana , Welsher Kevin , Joyal John L. , Almarsson Örn , Sahay Gaurav
Published: July 2020

An amendment to this paper has been published and can be accessed via a link at the top of the paper.
Author Correction: Epstein–Barr virus-encoded microRNA BART1 induces tumour metastasis by regulating PTEN-dependent pathways in nasopharyngeal carcinoma
Authors: Cai Longmei , Ye Yanfen , Jiang Qiang , Chen Yuxiang , Lyu Xiaoming , Li Jinbang , Wang Shuang , Liu Tengfei , Cai Hongbing , Yao Kaitai , Li Ji-Liang , Li Xin
Published: July 2020

An amendment to this paper has been published and can be accessed via a link at the top of the paper.
Astrocytic Ca2+ signaling is reduced during sleep and is involved in the regulation of slow wave sleep
Authors: Bojarskaite Laura , Bjørnstad Daniel M. , Pettersen Klas H. , Cunen Céline , Hermansen Gudmund Horn , Åbjørsbråten Knut Sindre , Chambers Anna R. , Sprengel Rolf , Vervaeke Koen , Tang Wannan , Enger Rune , Nagelhus Erlend A.
Published: July 2020

Astrocytic Ca2+ signaling has been intensively studied in health and disease but has not been quantified during natural sleep. Here, we employ an activity-based algorithm to assess astrocytic Ca2+ signals in the neocortex of awake and naturally sleeping mice while monitoring neuronal Ca2+ activity, brain rhythms and behavior. We show that astrocytic Ca2+ signals exhibit distinct features across the sleep-wake cycle and are reduced during sleep compared to wakefulness. Moreover, an increase in astrocytic Ca2+ signaling precedes transitions from slow wave sleep to wakefulness, with a peak upon awakening exceeding the levels during whisking and locomotion. Finally, genetic ablation of an important astrocytic Ca2+ signaling pathway impairs slow wave sleep and results in an increased number of microarousals, abnormal brain rhythms, and an increased frequency of slow wave sleep state transitions and sleep spindles. Our findings demonstrate an essential role for astrocytic Ca2+ signaling in regulating slow wave sleep.
Utilizing ion leaching effects for achieving high oxygen-evolving performance on hybrid nanocomposite with self-optimized behaviors
Authors: Guan Daqin , Ryu Gihun , Hu Zhiwei , Zhou Jing , Dong Chung-Li , Huang Yu-Cheng , Zhang Kaifeng , Zhong Yijun , Komarek Alexander C. , Zhu Ming , Wu Xinhao , Pao Chih-Wen , Chang Chung-Kai , Lin Hong-Ji , Chen Chien-Te , Zhou Wei , Shao Zongping
Published: July 2020

Ion leaching from pure-phase oxygen-evolving electrocatalysts generally exists, leading to the collapse and loss of catalyst crystalline matrix. Here, different from previous design methodologies of pure-phase perovskites, we introduce soluble BaCl2 and SrCl2 into perovskites through a self-assembly process aimed at simultaneously tuning dual cation/anion leaching effects and optimizing ion match in perovskites to protect the crystalline matrix. As a proof-of-concept, self-assembled hybrid Ba0.35Sr0.65Co0.8Fe0.2O3-δ (BSCF) nanocomposite (with BaCl2 and SrCl2) exhibits the low overpotential of 260 mV at 10 mA cm-2 in 0.1 M KOH. Multiple operando spectroscopic techniques reveal that the pre-leaching of soluble compounds lowers the difference of interfacial ion concentrations and thus endows the host phase in hybrid BSCF with abundant time and space to form stable edge/face-sharing surface structures. These self-optimized crystalline structures show stable lattice oxygen active sites and short reaction pathways between Co–Co/Fe metal active sites to trigger favorable adsorption of OH− species.
Marked T cell activation, senescence, exhaustion and skewing towards TH17 in patients with COVID-19 pneumonia
Authors: De Biasi Sara , Meschiari Marianna , Gibellini Lara , Bellinazzi Caterina , Borella Rebecca , Fidanza Lucia , Gozzi Licia , Iannone Anna , Lo Tartaro Domenico , Mattioli Marco , Paolini Annamaria , Menozzi Marianna , Milić Jovana , Franceschi Giacomo , Fantini Riccardo , Tonelli Roberto , Sita Marco , Sarti Mario , Trenti Tommaso , Brugioni Lucio , Cicchetti Luca , Facchinetti Fabio , Pietrangelo Antonello , Clini Enrico , Girardis Massimo , Guaraldi Giovanni , Mussini Cristina , Cossarizza Andrea
Published: July 2020

The immune system of patients infected by SARS-CoV-2 is severely impaired. Detailed investigation of T cells and cytokine production in patients affected by COVID-19 pneumonia are urgently required. Here we show that, compared with healthy controls, COVID-19 patients’ T cell compartment displays several alterations involving naïve, central memory, effector memory and terminally differentiated cells, as well as regulatory T cells and PD1+CD57+ exhausted T cells. Significant alterations exist also in several lineage-specifying transcription factors and chemokine receptors. Terminally differentiated T cells from patients proliferate less than those from healthy controls, whereas their mitochondria functionality is similar in CD4+ T cells from both groups. Patients display significant increases of proinflammatory or anti-inflammatory cytokines, including T helper type-1 and type-2 cytokines, chemokines and galectins; their lymphocytes produce more tumor necrosis factor (TNF), interferon-γ, interleukin (IL)-2 and IL-17, with the last observation implying that blocking IL-17 could provide a novel therapeutic strategy for COVID-19.
ctDNA applications and integration in colorectal cancer: an NCI Colon and Rectal–Anal Task Forces whitepaper
Authors: Dasari Arvind , Morris Van K. , Allegra Carmen J. , Atreya Chloe , Benson Al B. , Boland Patrick , Chung Ki , Copur Mehmet S. , Corcoran Ryan B. , Deming Dustin A. , Dwyer Andrea , Diehn Maximilian , Eng Cathy , George Thomas J. , Gollub Marc J. , Goodwin Rachel A. , Hamilton Stanley R. , Hechtman Jaclyn F. , Hochster Howard , Hong Theodore S. , Innocenti Federico , Iqbal Atif , Jacobs Samuel A. , Kennecke Hagen F. , Lee James J. , Lieu Christopher H. , Lenz Heinz-Josef , Lindwasser O. Wolf , Montagut Clara , Odisio Bruno , Ou Fang-Shu , Porter Laura , Raghav Kanwal , Schrag Deborah , Scott Aaron J. , Shi Qian , Strickler John H. , Venook Alan , Yaeger Rona , Yothers Greg , You Y. Nancy , Zell Jason A. , Kopetz Scott
Published: July 2020

An increasing number of studies are describing potential uses of circulating tumour DNA (ctDNA) in the care of patients with colorectal cancer. Owing to this rapidly developing area of research, the Colon and Rectal–Anal Task Forces of the United States National Cancer Institute convened a panel of multidisciplinary experts to summarize current data on the utility of ctDNA in the management of colorectal cancer and to provide guidance in promoting the efficient development and integration of this technology into clinical care. The panel focused on four key areas in which ctDNA has the potential to change clinical practice, including the detection of minimal residual disease, the management of patients with rectal cancer, monitoring responses to therapy, and tracking clonal dynamics in response to targeted therapies and other systemic treatments. The panel also provides general guidelines with relevance for ctDNA-related research efforts, irrespective of indication.
Enhancing droplet-based single-nucleus RNA-seq resolution using the semi-supervised machine learning classifier DIEM
Authors: Alvarez Marcus , Rahmani Elior , Jew Brandon , Garske Kristina M. , Miao Zong , Benhammou Jihane N. , Ye Chun Jimmie , Pisegna Joseph R. , Pietiläinen Kirsi H. , Halperin Eran , Pajukanta Päivi
Published: July 2020

Single-nucleus RNA sequencing (snRNA-seq) measures gene expression in individual nuclei instead of cells, allowing for unbiased cell type characterization in solid tissues. We observe that snRNA-seq is commonly subject to contamination by high amounts of ambient RNA, which can lead to biased downstream analyses, such as identification of spurious cell types if overlooked. We present a novel approach to quantify contamination and filter droplets in snRNA-seq experiments, called Debris Identification using Expectation Maximization (DIEM). Our likelihood-based approach models the gene expression distribution of debris and cell types, which are estimated using EM. We evaluated DIEM using three snRNA-seq data sets: (1) human differentiating preadipocytes in vitro, (2) fresh mouse brain tissue, and (3) human frozen adipose tissue (AT) from six individuals. All three data sets showed evidence of extranuclear RNA contamination, and we observed that existing methods fail to account for contaminated droplets and led to spurious cell types. When compared to filtering using these state of the art methods, DIEM better removed droplets containing high levels of extranuclear RNA and led to higher quality clusters. Although DIEM was designed for snRNA-seq, our clustering strategy also successfully filtered single-cell RNA-seq data. To conclude, our novel method DIEM removes debris-contaminated droplets from single-cell-based data fast and effectively, leading to cleaner downstream analysis. Our code is freely available for use athttps://github.com/marcalva/diem.
A quaternary ammonium silane antimicrobial triggers bacterial membrane and biofilm destruction
Authors: Daood Umer , Matinlinna Jukka P. , Pichika Malikarjuna Rao , Mak Kit-Kay , Nagendrababu Venkateshbabu , Fawzy Amr S.
Published: July 2020

To study the antimicrobial effects of quaternary ammonium silane (QAS) exposure on Streptococcus mutans and Lactobacillus acidophilus bacterial biofilms at different concentrations. Streptococcus mutans and Lactobacillus acidophilus biofilms were cultured on dentine disks, and incubated for bacterial adhesion for 3-days. Disks were treated with disinfectant (experimental QAS or control) and returned to culture for four days. Small-molecule drug discovery-suite was used to analyze QAS/Sortase-A active site. Cleavage of a synthetic fluorescent peptide substrate, was used to analyze inhibition of Sortase-A. Raman spectroscopy was performed and biofilms stained for confocal laser scanning microscopy (CLSM). Dentine disks that contained treated dual-species biofilms were examined using scanning electron microscopy (SEM). Analysis of DAPI within biofilms was performed using CLSM. Fatty acids in bacterial membranes were assessed with succinic-dehydrogenase assay along with time-kill assay. Sortase-A protein underwent conformational change due to QAS molecule during simulation, showing fluctuating alpha and beta strands. Spectroscopy revealed low carbohydrate intensities in 1% and 2% QAS. SEM images demonstrated absence of bacterial colonies after treatment. DAPI staining decreased with 1% QAS (p < 0.05). Fatty acid compositions of dual specie biofilm increased in both 1% and 2% QAS specimens (p < 0.05). Quaternary ammonium silane demonstrated to be a potent antibacterial cavity disinfectant and a plaque inhibitor and can be of potential significance in eliminating caries-forming bacteria.
Validating earliest rice farming in the Indonesian Archipelago
Authors: Deng Zhenhua , Hung Hsiao-chun , Carson Mike T. , Oktaviana Adhi Agus , Hakim Budianto , Simanjuntak Truman
Published: July 2020

Preserved ancient botanical evidence in the form of rice phytoliths has confirmed that people farmed domesticated rice (Oryza sativa) in the interior of Sulawesi Island, Indonesia, by at least 3,500 years ago. This discovery helps to resolve a mystery about one of the region’s major events in natural and cultural history, by documenting when rice farming spread into Indonesia, ultimately from a source in mainland China. At the Minanga Sipakko site in Sulawesi, preserved leaf and husk phytoliths of rice show the diagnostic morphology of domesticated varieties, and the discarded husks indicate on-site processing of the crops. The phytoliths were contained within an undisturbed, subsurface archaeological layer of red-slipped pottery, a marker for an evidently sudden cultural change in the region that multiple radiocarbon results extend back to 3,500 years ago. The results from Minanga Sipakko allow factual evaluation of previously untested hypotheses about the timing, geographic pattern, and cultural context of the spread of rice farming into Indonesia, as well as the contribution of external immigrants in this process.
Publisher Correction: Successional trajectory of bacterial communities in soil are shaped by plant-driven changes during secondary succession
Authors: Krishna Mayank , Gupta Shruti , Delgado – Baquerizo Manuel , Morriën Elly , Garkoti Satish Chandra , Chaturvedi Rupesh , Ahmad Shandar
Published: July 2020

An amendment to this paper has been published and can be accessed via a link at the top of the paper.
A sea-level monopole in the equatorial Indian Ocean
Authors: Thandlam Venugopal , T.V.S Udaya Bhaskar , Hasibur Rahaman , Luca Paolo De , Sahlée Erik , Rutgersson Anna , M Ravichandran , S.S.V.S Ramakrishna
Published: July 2020

In this study, we show the relationship between sea-level anomalies (SLA) and upper-ocean parameters in the Equatorial Indian Ocean (EIO). This work also focuses on the variability of SLA obtained from satellite altimeter data in different spatial and temporal scales and its relationship with computed ocean heat content (OHC), dynamic height (DH), and thermocline depth (20 °C isotherm: D20) during 1993–2015. SLA showed low Pearson’s correlation coefficient (CC) with upper-ocean parameters over central EIO resembling a “Monopole” pattern. The Array for Real-time Geostrophic Oceanography (ARGO) in situ profile data in the central EIO also confirmed this. SLA over this monopole showed low correlations with all parameters as compared with eastern and western EIO. These findings show a clear signature of a persisting sea-level monopole in the central EIO. Oscillating SLA over western and eastern EIO during summer and winter monsoon months is found to be responsible for locking this monopole in the central EIO. Both SLA and OHC increased in EIO during 2006–2015 compared with 1993–2005. The month of January showed different east–west trends at different times. This trend during 1993–2015 is neutral, but it shifted from negative during 1993–2005 to positive during 2006–2015.
Bias-controlled plasmon switching in lithium-doped graphene on dielectric model Al2O3 substrate
Authors: Despoja Vito , Jakovac Josip , Golenić Neven , Marušić Leonardo
Published: July 2020

Graphene doped by lithium atoms supports a strong Dirac plasmon, a weak acoustic plasmon and a strong interband plasmon Li(π + σ). Here we demonstrate that applying a positive or negative bias on the lithium-doped graphene causes the appearance (‘switching ON’) or disappearance (‘switching OFF’) of the Li(π + σ) plasmon and the ‘conversion’ of the Dirac plasmon into a strong acoustic plasmon. This has two important consequences: 1. bias-controlled UV optical activity of the Li-doped graphene and 2. bias-controlled position of the 2D plasmon centroid. These effects turn out to be very robust and independent of the details of the experimental setup, which means that they should be easily experimentally verified, and very attractive for potential applications.
Structure of a DNA polymerase abortive complex with the 8OG:dA base pair at the primer terminus
Authors: Batra Vinod K. , Wilson Samuel H.
Published: July 2020

Adenine frequently pairs with the Hoogsteen edge of an oxidized guanine base (8OG) causing G to T transversions. The (syn)8OG:dA base pair is indistinguishable from the cognant base pair and can be extended by DNA polymerases with reduced efficiency. To examine the structural basis of this reduced efficiency, we sought to obtain the structure of the “product” complex of DNA polymerase (pol) β with the (syn)8OG:dA base pair at the primer terminus by soaking the binary complex crystals with a hydrolysable dCTP analogue complementary to the template base G. Crystallographic refinement of the structure revealed that the adenine of the (syn)8OG:dA base pair had been expelled from the primer terminus and a dCMP was inserted opposite 8OG in a reverse orientation; another uninserted molecule of the analogue was bound to the templating base G. This leads to an abortive complex that could form the basis of oxidatively-induced pol β stalling.
The orphan nuclear receptor Nurr1 is responsive to non-steroidal anti-inflammatory drugs
Authors: Willems Sabine , Kilu Whitney , Ni Xiaomin , Chaikuad Apirat , Knapp Stefan , Heering Jan , Merk Daniel
Published: July 2020

Nuclear receptor related 1 (Nurr1) is an orphan ligand-activated transcription factor and considered as neuroprotective transcriptional regulator with great potential as therapeutic target for neurodegenerative diseases. However, the collection of available Nurr1 modulators and mechanistic understanding of Nurr1 are limited. Here, we report the discovery of several structurally diverse non-steroidal anti-inflammatory drugs as inverse Nurr1 agonists demonstrating that Nurr1 activity can be regulated bidirectionally. As chemical tools, these ligands enable unraveling the co-regulatory network of Nurr1 and the mode of action distinguishing agonists from inverse agonists. In addition to its ability to dimerize, we observe an ability of Nurr1 to recruit several canonical nuclear receptor co-regulators in a ligand-dependent fashion. Distinct dimerization states and co-regulator interaction patterns arise as discriminating factors of Nurr1 agonists and inverse agonists. Our results contribute a valuable collection of Nurr1 modulators and relevant mechanistic insights for future Nurr1 target validation and drug discovery.
Smartphone-assisted Hepatitis C detection assay based on magnetic levitation
Authors: Ozefe Fatih , Arslan Yildiz Ahu
Published: July 2020

This work describes development of smartphone-assisted magnetic levitation assay for Point-of-Care (PoC) applications.
Highly stable 3D porous HMOF with enhanced catalysis and fine color regulation by the combination of d- and p-ions when compared with those of its monometallic MOFs
Authors: Liu Jiao , Zhao Ying , Dang Li-Long , Yang Guoping , Ma Lu-Fang , Li Dong-Sheng , Wang Yaoyu
Published: July 2020

Three comparable MOFs were yielded successfully. Among them, the highly stable HMOF is a porous 3D motif with lots of active sites, leading to the enhanced catalysis for CO2 conversion and fine color regulations of MOFs by doping different ions.
Gold(i)-catalyzed tandem cyclization of cyclopropylidene-tethered propargylic alcohols: an approach to functionalized naphtho[2,3-c]pyrans
Authors: Li Jian , Yang Fang , Hu Weiwei , Ren Bo , Chen Zi-Sheng , Ji Kegong
Published: July 2020

An unprecedented gold(i)-catalyzed cyclization of cyclopropylidene-tethered ynols via a 6-endo-dig enyne cyclization followed by a ring-opening of cyclopropane and nucleophilic closure reaction to construct naphtho[2,3-c]pyrans was developed.
The affinity of copper(ii) ions towards l-amino acids in the solid-state: a simple route towards mixed complexes
Authors: Smokrović Kristina , Đilović Ivica , Matković-Čalogović Dubravka
Published: July 2020

Competitive milling was successfully employed to determine the relative affinity of Cu(ii) ions towards selected l-amino acids (Asn, Gln, His, Phe, Pro, and Trp). Described process opens a simple route towards mixed coordination compounds.
Strain modulated ferromagnetic phase transitions in monolayer FeCl2 through exchange competitions: the first-principle and Monte Carlo simulations
Authors: Yang Ya , Guo Peiyin , Luo Yongsong
Published: July 2020

Strain drives the magnetic phase transition of 1T-FeCl2 through exchange competitions.
Molecular docking and molecular dynamics simulation studies on the adsorption/desorption behavior of bone morphogenetic protein-7 on the β-tricalcium phosphate surface
Authors: Zhao Xiaoyu , Xue Zhiyu , Wang Kefeng , Wang Xin , Xu Dingguo
Published: July 2020

Combining Rosetta Docking, MD, and SMD, we investigated the adsorption/desorption dynamic behavior of BMP-7 on β-TCP (001) Ca-rich and P-rich surfaces.
Molybdenum defect complexes in bismuth vanadate
Authors: Marinho Enesio , Rocha Leão Cedric
Published: July 2020

Monoclinic bismuth vanadate (BiVO4) is a promising n-type semiconductor for applications in sunlight-driven water splitting.
Controlling ion transport in a C2N-based nanochannel with tunable interlayer spacing
Authors: Yu You-sheng , Tan Rong-ri , Ding Hong-ming
Published: July 2020

By using all-atom molecular dynamics simulation, we proposed a new and feasible method to control the transport behavior of ions via changing the interlayer spacing between two C2N membranes.
Synthesis, crystal structures, and magnetic properties of one-dimensional alkali metal copper chlor-tellurites A(NH4)Cu4Te2O6Cl6 (A = K, Cs), NaCu4Te2Cl5O6 and Rb3(NH4)2Cu12Te6Cl16.5O18(OH)0.5
Authors: Zhu Bei , Jiang Jianhua , Zhu Tianyu , Yang Haoming , Jin Yong , Lü Minfeng
Published: July 2020

Four alkali metal copper chlor-tellurites formed by S-shaped ∞[Cu2O3Cl3−x] chains were reproduced by using an alternating antiferromagnetic chain model with a spin gap.
Product inhibition in nucleophilic aromatic substitution through DPPPent-supported π-arene catalysis
Authors: Mueller Benjamin R. J. , Schley Nathan D.
Published: July 2020

Investigation of a DPPPent-supported Ru catalyst for SNAr through π-arene activation provides details of catalyst structure and product inhibition.
Synthesis and crystal structure of a new heteronuclear complex of Fe(iii)–K designed to produce effective catalysts for CO hydrogenation
Authors: Razmara Zohreh , Janczak Jan
Published: July 2020

A new complex of [K3Fe(μ-ox)3(H2O)3]n has been synthesized to produce effective catalysts for CO hydroganation.
Metal hydrogen-bonded organic frameworks: structure and performance
Authors: Zhu Zhong-Hong , Wang Hai-Ling , Zou Hua-Hong , Liang Fu-Pei
Published: July 2020

In this frontier article, we summarize the latest progress in the use of 3d, 4d, and 4f metal complexes for the synthesis of M-HOFs, and expected to help expand new porous materials with stable structures and specific functions.
MOF-assisted construction of a Co9S8@Ni3S2/ZnS microplate array with ultrahigh areal specific capacity for advanced supercapattery
Authors: Chen Hongmei , Zhou Jiaojiao , Li Qin , Zhao Shihang , Yu Xianbo , Tao Kai , Hu Yaoping , Han Lei
Published: July 2020

A hierarchical Co9S8@Ni3S2/ZnS composite array was prepared by a metal–organic framework-assisted strategy, and used as a battery-type electrode with ultrahigh areal specific capacity and excellent cycling stability for advanced supercapattery.
An integrated photoanode based on non-critical raw materials for robust solar water splitting
Authors: Cardenas-Morcoso Drialys , García-Tecedor Miguel , Merdzhanova Tsvetelina , Smirnov Vladimir , Finger Friedhelm , Kaiser Bernhard , Jaegermann Wolfram , Gimenez Sixto
Published: July 2020

An integrated photovoltaic–electrocatalytic device with a novel design is presented, achieving 7.7.% STH efficiency for unassisted solar water splitting.
Identification of novel activators of the metal responsive transcription factor (MTF-1) using a gene expression biomarker in a microarray compendium
Authors: Jackson Abigail C , Liu Jie , Vallanat Beena , Jones Carlton , Nelms Mark D , Patlewicz Grace , Corton J Christopher
Published: July 2020

Environmental exposure to metals is known to cause a number of human toxicities including cancer. Metal-responsive transcription factor 1 (MTF-1) is an important component of metal regulation systems in mammalian cells. Here, we describe a novel method to identify chemicals that activate MTF-1 based on microarray profiling data. MTF-1 biomarker genes were identified that exhibited consistent, robust expression across 10 microarray comparisons examining the effects of metals (zinc, nickel, lead, arsenic, mercury, and silver) on gene expression in human cells. A subset of the resulting 81 biomarker genes was shown to be altered by knockdown of the MTF1 gene including metallothionein family members and a zinc transporter. The ability to correctly identify treatment conditions that activate MTF-1 was determined by comparing the biomarker to microarray comparisons from cells exposed to reference metal activators of MTF-1 using the rank-based Running Fisher algorithm. The balanced accuracy for prediction was 93%. The biomarker was then used to identify organic chemicals that activate MTF-1 from a compendium of 11 725 human gene expression comparisons representing 2582 chemicals. There were 700 chemicals identified that included those known to interact with cellular metals, such as clioquinol and disulfiram, as well as a set of novel chemicals. All nine of the novel chemicals selected for validation were confirmed to activate MTF-1 biomarker genes in MCF-7 cells and to lesser extents in MTF1-null cells by qPCR and targeted RNA-Seq. Overall, our work demonstrates that the biomarker for MTF-1 coupled with the Running Fisher test is a reliable strategy to identify novel chemical modulators of metal homeostasis using gene expression profiling.
Strong suppression of emission quenching in core quantum dots coupled to monolayer MoS2
Authors: Pradeepa H. L. , Bid Aveek , Basu Jaydeep K.
Published: July 2020

We report control of the emission efficiency of core QDs in MoS2–QD hetero-structure. At smaller separations we observe enhanced emission from QDs on MoS2as compared to the reference despite the presence of significant non-radiative processes.
Vinylimidazole coordination modes to Pt and Au metal centers
Authors: Jääskeläinen Sirpa , Koshevoy Igor O. , Suvanto Sari , Ryhänen Tiina , Hirva Pipsa
Published: July 2020

Reaction conditions affect the coordination modes of vinylimidazole to platinum and gold.
Experimental and theoretical studies on the thermal decomposition of trans-1-chloro-3,3,3-trifluoropropene and 2-chloro-3,3,3-trifluoropropene and their fire-extinguishing performance
Authors: Wu Rui , Wang Xingyu , Cheng Lu , Ren Changxing , Wei Xingyou , Zhang Xiao
Published: July 2020

trans-1-Chloro-3,3,3-trifluoropropene and 2-chloro-3,3,3-trifluoropropene have the potential to act as fire extinguishing agents, but their thermal decomposition mechanism and fire extinguishing performance have not been investigated.
Two isostructural Ln3+-based heterometallic MOFs for the detection of nitro-aromatics and Cr2O72−
Authors: Zhang Yuxiao , Ying Yiting , Feng Meng , Wu Liang , Wang Dongmei , Li Chunxia
Published: July 2020

In/Eu-CBDA and In/Tb-CBDA can be used as potential chemical sensors for application in the detection of nitro-aromatics and Cr2O72−.
Assembling well-arranged covalent organic frameworks on MOF-derived graphitic carbon for remarkable formaldehyde sensing
Authors: Zhang Shuaihua , Yang Qian , Xu Xingtao , Liu Xiaohong , Li Qian , Guo Jingru , Torad Nagy L. , Alshehri Saad M. , Ahamad Tansir , Hossain Md. Shahriar A. , Kaneti Yusuf Valentino , Yamauchi Yusuke
Published: July 2020

A novel core–shell structured MOF-GC@COF heterostructure was synthesized with high sensing performance toward formaldehyde is presented.
Solid-state thiolate-stabilized copper nanoclusters with ultrahigh photoluminescence quantum yield for white light-emitting devices
Authors: Deng Hao-Hua , Zhuang Qiong-Qiong , Huang Kai-Yuan , Balasubramanian Paramasivam , Lin Zhen , Peng Hua-Ping , Xia Xing-Hua , Chen Wei
Published: July 2020

White-light-emitting devices are successfully fabricated by using solid-state copper nanoclusters as the sole phosphors with aggregation-induced emission properties.
Revealing the sub-50 ms electrochemical conversion of silver halide nanocolloids by stochastic electrochemistry and optical microscopy
Authors: Lemineur Jean-François , Noël Jean-Marc , Combellas Catherine , Kanoufi Frédéric
Published: July 2020

Single nanoparticle electrochemistry complemented by optical microscopy demonstrates the fast and complete electrochemical conversion of silver-ion nanocolloids, making them pertinent nanofluids for semi-solid redox flow batteries.
Variable-temperature activation energy extraction to clarify the physical and chemical mechanisms of the resistive switching process
Authors: Li Lei , Chang Kuan-Chang , Lin Xinnan , Lai Ying-Chih , Zhang Rui , Kuo Tze-Peng
Published: July 2020

The activation energy extraction approach illuminates the physical and chemical reaction mechanisms during the resistive switching process that consists of five phases.
“Blackness” is an index of redox complexity in melanin polymers
Authors: Manini Paola , Lino Valeria , D'Errico Gerardino , Reale Samantha , Napolitano Alessandra , De Angelis Francesco , d'Ischia Marco
Published: July 2020

Blackness as an emergent property associated with redox disorder and π-electron complexity in melanin polymers.
Multifunctional ionic porous frameworks for CO2 conversion and combating microbes
Authors: Hussain MD. Waseem , Bhardwaj Vipin , Giri Arkaprabha , Chande Ajit , Patra Abhijit
Published: July 2020

We have demonstrated the catalytic CO2 conversion, and antibacterial and antiviral activity, including against HIV-1, of zinc oxide-infused ionic porous organic frameworks.
Acid-catalyzed proton exchange as a novel approach for relaxivity enhancement in Gd-HPDO3A-like complexes
Authors: Leone Loredana , Boccalon Mariangela , Ferrauto Giuseppe , Fábián István , Baranyai Zsolt , Tei Lorenzo
Published: July 2020

A novel GdHPDO3A-like complex featuring primary amide side chain induces extraordinary high relaxivity by virtue of a simultaneous double-site proton exchange mechanism under slight acidic conditions.
Supramolecular catalysis by recognition-encoded oligomers: discovery of a synthetic imine polymerase
Authors: Gabrielli Luca , Hunter Christopher A.
Published: July 2020

Enzyme-like catalytic properties have been found in synthetic recognition-encoded oligomers.
Benzannulation of isobenzopyryliums with electron-rich alkynes: a modular access to β-functionalized naphthalenes
Authors: Wu An , Qian Hui , Zhao Wanxiang , Sun Jianwei
Published: July 2020

A substituent-controlled divergent benzannulation provides rapid access to various β-functionalized naphthalenes from electron-rich alkynes.
Coupling structural characterization with secretomic analysis reveals the mechanism of disruption of the cross-linked structure of bamboo culms
Authors: Zhang Jialong , Kong Wen , Xiao Qiuyun , Liu Jiashu , Cao Zhixiang , Yu Hongbo , Ma Fuying
Published: July 2020

Carboxylesterases, alcohol oxidases and class-II peroxidases were involved in the cleavage of the cross-linked lignin and LCC structures, overcoming biomass recalcitrance.
Oxidation of polyunsaturated fatty acids to produce lipid mediators
Authors: Christie William W. , Harwood John L.
Published: July 2020

The chemistry, biochemistry, pharmacology and molecular biology of oxylipins (defined as a family of oxygenated natural products that are formed from unsaturated fatty acids by pathways involving at least one step of dioxygen-dependent oxidation) are complex and occasionally contradictory subjects that continue to develop at an extraordinarily rapid rate. The term includes docosanoids (e.g. protectins, resolvins and maresins, or specialized pro-resolving mediators), eicosanoids and octadecanoids and plant oxylipins, which are derived from either the omega-6 (n-6) or the omega-3 (n-3) families of polyunsaturated fatty acids. For example, the term eicosanoid is used to embrace those biologically active lipid mediators that are derived from C20 fatty acids, and include prostaglandins, thromboxanes, leukotrienes, hydroxyeicosatetraenoic acids and related oxygenated derivatives. The key enzymes for the production of prostanoids are prostaglandin endoperoxide H synthases (cyclo-oxygenases), while lipoxygenases and oxidases of the cytochrome P450 family produce numerous other metabolites. In plants, the lipoxygenase pathway from C18 polyunsaturated fatty acids yields a variety of important products, especially the jasmonates, which have some comparable structural features and functions. Related oxylipins are produced by non-enzymic means (isoprostanes), while fatty acid esters of hydroxy fatty acids (FAHFA) are now being considered together with the oxylipins from a functional perspective. In all kingdoms of life, oxylipins usually act as lipid mediators through specific receptors, have short half-lives and have functions in innumerable biological contexts.
Jack of all trades? The versatility of RNA in DNA double-strand break repair
Authors: Ketley Ruth F. , Gullerova Monika
Published: July 2020

The mechanisms by which RNA acts in the DNA damage response (DDR), specifically in the repair of DNA double-strand breaks (DSBs), are emerging as multifaceted and complex. Different RNA species, including but not limited to; microRNA (miRNA), long non-coding RNA (lncRNA), RNA:DNA hybrid structures, the recently identified damage-induced lncRNA (dilncRNA), damage-responsive transcripts (DARTs), and DNA damage-dependent small RNAs (DDRNAs), have been shown to play integral roles in the DSB response. The diverse properties of these RNAs, such as sequence, structure, and binding partners, enable them to fulfil a variety of functions in different cellular contexts. Additionally, RNA can be modified post-transcriptionally, a process which is regulated in response to cellular stressors such as DNA damage. Many of these mechanisms are not yet understood and the literature contradictory, reflecting the complexity and expansive nature of the roles of RNA in the DDR. However, it is clear that RNA is pivotal in ensuring the maintenance of genome integrity. In this review, we will discuss and summarise recent evidence which highlights the roles of these various RNAs in preserving genomic integrity, with a particular focus on the emerging role of RNA in the DSB repair response.
General Education Teachers' Contribution to the Identification of Children With Language Disorders
Authors: T. Christopulos Tyler , Kean Jacob
Published: July 2020

Purpose

The estimated prevalence of language disorders in early elementary school-age children is 7%–12%. Despite its prevalence, only 18% of children are identified and receive treatment. Children with language disorders who go unidentified and, consequently, untreated upon entry to kindergarten are at a cumulative risk for academic and social difficulties during their formative and later school years. Since there is no policy supporting universal screening for language impairment identification in public schools, vulnerabilities may exist in referral-based systems for language impairment identification. The primary purpose of this study was to examine the positive predictive value of general education teachers for language impairment identification.

Method

A record review of special education referrals across four elementary schools was conducted. A total of 177 referrals across all disabilities were examined. Forty-four of those language-based referrals became the focus of this study.

Results

Results showed, of the 44 referred for language impairment, general education teachers were the least correct of referral sources, with a positive predictive value of .35. Variables of teacher age, sex, years of teaching experience, and years of education did not predict general education teachers' ability to identify children with language impairment. The identification rate across the four schools was 1.38%.

Conclusions

General education teachers were responsible for nearly half of the referrals made to special education but demonstrated the most difficulty in correctly identifying children with language impairment. As a result, identification rates were considerably lower than prevalence expectations. This is of particular concern as teachers play a primary role in the identification of this population under a referral-based format.
The Impact of Audibility and Voice on Young Adult Performance on the Mini-Mental State Examination
Authors: Roman Aaron M. , Liebenberg Heidi E. , Harkins Alexis N.
Published: July 2020

Purpose

The purpose of this study was to assess the impact of reduced audibility (RA) and speaker voice on performance on the Mini-Mental State Examination (MMSE) in individuals with normal hearing.

Method

Participants with normal hearing (
n
= 31) were randomly assigned to complete the MMSE with normal audibility or with RA. Instructions for the MMSE were recorded by both a male and female speaker and normalized via Audacity software. Voice of speaker was randomized for each participant. Scores on the MMSE were measured for each condition and compared using an analysis of variance between the two groups.

Results

This study found that the RA group performed significantly worse on the MMSE compared to those with no reduction in audibility. There was no difference in performance in either group when accounting for instructor's voice. Audiometric results, such as pure-tone averages and Quick Speech in Noise scores, significantly correlated with MMSE performance.

Conclusion

Individuals with RA performed significantly worse on the MMSE than those with normal audibility, regardless of the voice of instruction. These findings suggest that health care providers, regardless of vocal characteristics, should be cognizant of potential hearing loss prior to assessing patients for cognitive impairment.
CMACIONIZE 2.0: a novel task-based approach to Monte Carlo radiation transfer
Authors: Vandenbroucke B. , Camps P.
Published: July 2020

Context. Monte Carlo radiative transfer (MCRT) is a widely used technique to model the interaction between radiation and a medium. It plays an important role in astrophysical modelling and when these models are compared with observations.

Aims. We present a novel approach to MCRT that addresses the challenging memory-access patterns of traditional MCRT algorithms, which prevent an optimal performance of MCRT simulations on modern hardware with a complex memory architecture.

Methods. We reformulated the MCRT photon-packet life cycle as a task-based algorithm, whereby the computation is broken down into small tasks that are executed concurrently. Photon packets are stored in intermediate buffers, and tasks propagate photon packets through small parts of the computational domain, moving them from one buffer to another in the process.

Results. Using the implementation of the new algorithm in the photoionization MCRT code CMACIONIZE 2.0, we show that the decomposition of the MCRT grid into small parts leads to a significant performance gain during the photon-packet propagation phase, which constitutes the bulk of an MCRT algorithm because memory caches are used more efficiently. Our new algorithm is faster by a factor 2 to 4 than an equivalent traditional algorithm and shows good strong scaling up to 30 threads. We briefly discuss adjustments to our new algorithm and extensions to other astrophysical MCRT applications.

Conclusions. We show that optimising the memory access patterns of a memory-bound algorithm such as MCRT can yield significant performance gains.
Possibility of using combined transplantation of multipotent mesenchymal stromal cells and hepatic stellate cells to activate reparative liver regeneration in mature and old organism
Authors: Maklakova Irina , Grebnev Dmitry , Vakhrusheva Victoria , Petrunina Ekaterina
Published: July 2020

The aim of the study was to examine the effect of combined transplantation of multipotent mesenchymal stromal (MMSC) and hepatic stellate (HSC) cells on liver regeneration after resection. Research has been carried out on laboratory animals of mature and old age. After the subtotal resection of the liver, MMSC and HSC were introduced in the tail vein in the amount of 4 million cl/kg of body weight and 9 million cl/kg of body weight respectively. Evaluation of reparative liver regeneration was performed on the 1st, 3rd, 7th days after subtotal liver resection. Features of reparative liver regeneration in mature and old organism were revealed. In mature organism against the background of combined cell transplantation, regeneration activation is achieved by increasing cellular and intracellular regeneration mechanisms. In this case, the old organism responds to cell transplantation by activating only intracellular mechanisms. In both age groups, decreased mutagenesis and inhibition of programmed cell death against the background of MMSC cotransplantation and HSC were observed.