bluuebunny/crossref_metadata_2025 huggingface dataset:
Atmospheric Chemistry of Oxalate: Insight Into the Role of Relative Humidity and Aerosol Acidity From High‐Resolution Observation
Authors: Yang Chi , Zhou Shuxin , Zhang Chunyan , Yu Mingyuan , Cao Fang , Zhang Yanlin
Published: January 2022

Oxalate is the product of the precursors that can eventually be oxidized into oxalate by atmospheric oxidants (O3, etc.) and then redistributed to the particle phase, which has an impact on acid rain, and even the climate. However, we are still unclear about the influence of typical atmospheric oxidants in different phases with different RH and pH on oxalates. Here, we analyzed the effects of typical oxidants at RH ≤ 30%, 30% < RH ≤ 80% of the atmosphere on oxalates in atmospheric particulates based on high‐resolution online observation in Nanjing: the chemical processes of O3, OX (=O3 + NO2), and Cl− in different RH all have an important influence on the oxalate level, especially at 30% < RH ≤ 80% with high humidity have greater influence. NO2 only affects the particulate oxalate at RH ≤ 30%; HONO shows a greater effect at RH ≤ 30%, and 30% < RH ≤ 80% in winter and summer, the atmospheric oxidants that dust participates in have little effect. At the same time, we also found the difference between the influence of pH on atmospheric oxalate in winter and summer at RH > 80%, among which high pH is beneficial to the formation of oxalate in summer, while in winter has a greater influence on oxalate at RH ≤ 30%. These results help us to systematically understand the influence and distribution of oxalate in the atmosphere by RH, pH, and typical atmospheric oxidants.
Unexpected Increases of Severe Haze Pollution During the Post COVID‐19 Period: Effects of Emissions, Meteorology, and Secondary Production
Authors: Zhou Wei , Lei Lu , Du Aodong , Zhang Zhiqiang , Li Yan , Yang Yang , Tang Guiqian , Chen Chun , Xu Weiqi , Sun Jiaxing , Li Zhijie , Fu Pingqing , Wang Zifa , Sun Yele
Published: January 2022

Unexpectedly frequent severe haze episodes were observed in Beijing during February–March in 2021 after two phases of clean air action plan (2013–2020), yet the causes remained unclear. Here, we conducted real‐time fine particle (PM2.5) composition measurements during January–March in 2021 using a time‐of‐flight aerosol chemical speciation monitor and an aethalometer and compared with those during the coronavirus disease (COVID‐19) period in 2020. Our results showed ubiquitously elevated concentrations of chloride, black carbon (BC), and primary organic aerosol (POA) in 2021, suggesting increased primary emissions during the post‐COVID‐19 period. By using the machine learning‐based random forest (RF) algorithm, we found largely different responses of aerosol changes to meteorology in different months. After decoupling the effects of meteorology, the PM2.5 changes from 2020 to 2021 were reduced from −35.6% to −29.0% in January, −24.1% to −4.5% in February, and +92.6% to +34.2% in March, respectively. Our results demonstrate the dominant roles of stagnant meteorology and secondary production in the formation of severe haze episodes in March 2021. In particular, we found that the compositions of observed and deweathered PM2.5 were fairly similar between 2020 and 2021, and the ratios of secondary OA to secondary inorganic aerosols were close. Our study indicates that decoupling the influence of meteorological conditions is of great importance for better evaluation of mitigating strategies of air pollution due to the large impact of meteorology on the changes in PM2.5 species particularly in a short period.
Development of the Storm‐Induced Ionospheric Irregularities at Equatorial and Middle Latitudes During the 25–26 August 2018 Geomagnetic Storm
Authors: Cherniak Iurii , Zakharenkova Irina
Published: January 2022

Can geomagnetic storms during low solar activity trigger formation of extreme equatorial plasma bubbles (EPBs) that affect low and midlatitudes? We analyzed the ionospheric response to the 25–26 August 2018 geomagnetic storm and revealed formation of intense ionospheric plasma irregularities over broad latitudinal ranges from equatorial toward middle latitudes in the American and Pacific sectors. Storm‐induced penetration electric fields created favorable conditions for strong fountain effect uplifted the equatorial ionosphere, enhancement of the equatorial ionization anomaly (EIA), and postsunset EPBs generation. We found two patterns of equatorial ionospheric irregularities expansion toward low and middle latitudes: (a) storm‐induced EPBs developed over a large latitudinal extent between widely spread EIA crests, (b) narrow channel of the ionospheric irregularities stretched away from the EPB location toward the auroral zone in the northwestward direction. The EPBs latitudinal extent largely exceeded climatological‐based expectations for solar minimum conditions; EPBs reached atypically high latitudes (20°–25° magnetic latitude [MLAT]) in the Pacific Ocean sector. The poleward‐streaming plasma density depletions were registered along the western coast of North America. The ionospheric irregularities transported in the northwestward direction toward midlatitudes reaching as high as 40°–45° MLAT. The passage of these ionospheric irregularities coincided with the spread‐F conditions recorded at a midlatitude ionosonde (42° MLAT)—rather atypical phenomenon for midlatitudes. It is suggested that enhanced westward drifts associated with prompt penetration and Sub Auroral Polarization Stream electric fields can support the northwestward plasma transportation.
Improving the Spatial Distribution of Snow Cover Simulations by Assimilation of Satellite Stereoscopic Imagery
Authors: Deschamps‐Berger C. , Cluzet B. , Dumont M. , Lafaysse M. , Berthier E. , Fanise P. , Gascoin S.
Published: January 2022

Moutain snow cover is highly variable both spatially and temporally and has a tremendous impact on ecosystems and human activities. Numerical models provide continuous estimates of the variability of snow cover properties in time and space. However, they suffer from large uncertainties, for instance originating from errors in the meteorological inputs. Here, we show that the snow depth variability at 250 m spatial resolution can be well simulated by assimilating snow depth maps from satellite photogrammetry in a detailed snowpack model. The assimilation of a single snow depth map per snow season using a particle filter is sufficient to improve the simulated snow depth and its spatial variability, originally poorly represented due to missing physical processes and errors in the precipitation inputs. Assimilation of snow depth only is nevertheless not sufficient for both compensating for strong bias in precipitation and for selecting the most appropriate representation of the physical processes in the snow model. Regarding this limitation, combined assimilation of snow depths maps and other snow observations, such as snow cover area, surface temperature or reflectance, is a promising avenue for accurate simulations of mountain snow cover.
Potent, p53-independent induction of NOXA sensitizes MLL-rearranged B-cell acute lymphoblastic leukemia cells to venetoclax
Authors: Fidyt Klaudyna , Pastorczak Agata , Cyran Julia , Crump Nicholas T. , Goral Agnieszka , Madzio Joanna , Muchowicz Angelika , Poprzeczko Martyna , Domka Krzysztof , Komorowski Lukasz , Winiarska Magdalena , Harman Joe R. , Siudakowska Karolina , Graczyk-Jarzynka Agnieszka , Patkowska Elzbieta , Lech-Maranda Ewa , Mlynarski Wojciech , Golab Jakub , Milne Thomas A. , Firczuk Malgorzata
Published: January 2022

The prognosis for B-cell precursor acute lymphoblastic leukemia patients with Mixed-Lineage Leukemia (MLL) gene rearrangements (MLLr BCP-ALL) is still extremely poor. Inhibition of anti-apoptotic protein BCL-2 with venetoclax emerged as a promising strategy for this subtype of BCP-ALL, however, lack of sufficient responses in preclinical models and the possibility of developing resistance exclude using venetoclax as monotherapy. Herein, we aimed to uncover potential mechanisms responsible for limited venetoclax activity in MLLr BCP-ALL and to identify drugs that could be used in combination therapy. Using RNA-seq, we observed that long-term exposure to venetoclax in vivo in a patient-derived xenograft model leads to downregulation of several tumor protein 53 (TP53)-related genes. Interestingly, auranofin, a thioredoxin reductase inhibitor, sensitized MLLr BCP-ALL to venetoclax in various in vitro and in vivo models, independently of the p53 pathway functionality. Synergistic activity of these drugs resulted from auranofin-mediated upregulation of NOXA pro-apoptotic protein and potent induction of apoptotic cell death. More specifically, we observed that auranofin orchestrates upregulation of the NOXA-encoding gene Phorbol-12-Myristate-13-Acetate-Induced Protein 1 (PMAIP1) associated with chromatin remodeling and increased transcriptional accessibility. Altogether, these results present an efficacious drug combination that could be considered for the treatment of MLLr BCP-ALL patients, including those with TP53 mutations.
Protein tyrosine phosphatases in skeletal development and diseases
Authors: Yang Huiliang , Wang Lijun , Shigley Christian , Yang Wentian
Published: January 2022

Skeletal development and homeostasis in mammals are modulated by finely coordinated processes of migration, proliferation, differentiation, and death of skeletogenic cells originating from the mesoderm and neural crest. Numerous molecular mechanisms are involved in these regulatory processes, one of which is protein posttranslational modifications, particularly protein tyrosine phosphorylation (PYP). PYP occurs mainly through the action of protein tyrosine kinases (PTKs), modifying protein enzymatic activity, changing its cellular localization, and aiding in the assembly or disassembly of protein signaling complexes. Under physiological conditions, PYP is balanced by the coordinated action of PTKs and protein tyrosine phosphatases (PTPs). Dysregulation of PYP can cause genetic, metabolic, developmental, and oncogenic skeletal diseases. Although PYP is a reversible biochemical process, in contrast to PTKs, little is known about how this equilibrium is modulated by PTPs in the skeletal system. Whole-genome sequencing has revealed a large and diverse superfamily of PTP genes (over 100 members) in humans, which can be further divided into cysteine (Cys)-, aspartic acid (Asp)-, and histidine (His)-based PTPs. Here, we review current knowledge about the functions and regulatory mechanisms of 28 PTPs involved in skeletal development and diseases; 27 of them belong to class I and II Cys-based PTPs, and the other is an Asp-based PTP. Recent progress in analyzing animal models that harbor various mutations in these PTPs and future research directions are also discussed. Our literature review indicates that PTPs are as crucial as PTKs in supporting skeletal development and homeostasis.
Pharmacological targeting PIKfyve and tubulin as an effective treatment strategy for double-hit lymphoma
Authors: Feng Liying , Chen Kai , Huang Wei , Jiang Yuelong , Sun Xihuan , Zhou Yong , Li Li , Li Yin , Deng Xianming , Xu Bing
Published: January 2022

Double-hit lymphoma is one of the most aggressive and refractory lymphoma subtypes with recurrent genetic abnormalities of MYC and BCL-2 or BCL6 rearrangement, leading to a poor prognosis in the present clinical practice. Therefore, new therapeutic strategies for eliminating double-hit lymphomas are urgently needed. Here, we reported that HZX-02-059, a novel PIKfyve and tubulin dual-target inhibitor, showed a highly cytotoxic activity against double-hit lymphoma cell lines in vitro and in vivo through a noncanonical caspase-independent cell death, methuosis. Mechanistically, the cytotoxicity triggered by HZX-02-059 was contributed to the PIKfyve/TFEB axis-induced cell death of methuosis, as well as the inhibition of tubulin and mTOR/Myc axis-induced cell cycle arrest. In summary, the present findings suggest that HZX-02-059 represents a good starting point for developing targeted therapeutics against double-hit lymphomas.
Amazon forests capture high levels of atmospheric mercury pollution from artisanal gold mining
Authors: Gerson Jacqueline R. , Szponar Natalie , Zambrano Angelica Almeyda , Bergquist Bridget , Broadbent Eben , Driscoll Charles T. , Erkenswick Gideon , Evers David C. , Fernandez Luis E. , Hsu-Kim Heileen , Inga Giancarlo , Lansdale Kelsey N. , Marchese Melissa J. , Martinez Ari , Moore Caroline , Pan William K. , Purizaca Raúl Pérez , Sánchez Victor , Silman Miles , Ury Emily A. , Vega Claudia , Watsa Mrinalini , Bernhardt Emily S.
Published: January 2022

Mercury emissions from artisanal and small-scale gold mining throughout the Global South exceed coal combustion as the largest global source of mercury. We examined mercury deposition and storage in an area of the Peruvian Amazon heavily impacted by artisanal gold mining. Intact forests in the Peruvian Amazon near gold mining receive extremely high inputs of mercury and experience elevated total mercury and methylmercury in the atmosphere, canopy foliage, and soils. Here we show for the first time that an intact forest canopy near artisanal gold mining intercepts large amounts of particulate and gaseous mercury, at a rate proportional with total leaf area. We document substantial mercury accumulation in soils, biomass, and resident songbirds in some of the Amazon’s most protected and biodiverse areas, raising important questions about how mercury pollution may constrain modern and future conservation efforts in these tropical ecosystems.
Accumulation of microbial DNAs promotes to islet inflammation and β cell abnormalities in obesity in mice
Authors: Gao Hong , Luo Zhenlong , Ji Yudong , Tang Kechun , Jin Zhongmou , Ly Crystal , Sears Dorothy D. , Mahata Sushil , Ying Wei
Published: January 2022

Various microbial products leaked from gut lumen exacerbate tissue inflammation and metabolic disorders in obesity. Vsig4+ macrophages are key players preventing infiltration of bacteria and their products into host tissues. However, roles of islet Vsig4+ macrophages in the communication between microbiota and β cells in pathogenesis of obesity-associated islet abnormalities are unknown. Here, we find that bacterial DNAs are enriched in β cells of individuals with obesity. Intestinal microbial DNA-containing extracellular vesicles (mEVs) readily pass through obese gut barrier and deliver microbial DNAs into β cells, resulting in elevated inflammation and impaired insulin secretion by triggering cGAS/STING activation. Vsig4+ macrophages prevent mEV infiltration into β cells through a C3-dependent opsonization, whereas loss of Vsig4 leads to microbial DNA enrichment in β cells after mEV treatment. Removal of microbial DNAs blunts mEV effects. Loss of Vsig4+ macrophages leads to microbial DNA accumulation in β cells and subsequently obesity-associated islet abnormalities.
Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations
Authors: Pegolo Paolo , Baroni Stefano , Grasselli Federico
Published: January 2022

Despite governing heat management in any realistic device, the microscopic mechanisms of heat transport in all-solid-state electrolytes are poorly known: existing calculations, all based on simplistic semi-empirical models, are unreliable for superionic conductors and largely overestimate their thermal conductivity. In this work, we deploy a combination of state-of-the-art methods to calculate the thermal conductivity of a prototypical Li-ion conductor, the Li3ClO antiperovskite. By leveraging ab initio, machine learning, and force-field descriptions of interatomic forces, we are able to reveal the massive role of anharmonic interactions and diffusive defects on the thermal conductivity and its temperature dependence, and to eventually embed their effects into a simple rationale which is likely applicable to a wide class of ionic conductors.
Structural variation analysis of 6,500 whole genome sequences in amyotrophic lateral sclerosis
Authors: Al Khleifat Ahmad , Iacoangeli Alfredo , van Vugt Joke J. F. A. , Bowles Harry , Moisse Matthieu , Zwamborn Ramona A. J. , van der Spek Rick A. A. , Shatunov Aleksey , Cooper-Knock Johnathan , Topp Simon , Byrne Ross , Gellera Cinzia , López Victoria , Jones Ashley R. , Opie-Martin Sarah , Vural Atay , Campos Yolanda , van Rheenen Wouter , Kenna Brendan , Van Eijk Kristel R. , Kenna Kevin , Weber Markus , Smith Bradley , Fogh Isabella , Silani Vincenzo , Morrison Karen E. , Dobson Richard , van Es Michael A. , McLaughlin Russell L. , Vourc’h Patrick , Chio Adriano , Corcia Philippe , de Carvalho Mamede , Gotkine Marc , Panades Monica P. , Mora Jesus S. , Shaw Pamela J. , Landers John E. , Glass Jonathan D. , Shaw Christopher E. , Basak Nazli , Hardiman Orla , Robberecht Wim , Van Damme Philip , van den Berg Leonard H. , Veldink Jan H. , Al-Chalabi Ammar
Published: January 2022

There is a strong genetic contribution to Amyotrophic lateral sclerosis (ALS) risk, with heritability estimates of up to 60%. Both Mendelian and small effect variants have been identified, but in common with other conditions, such variants only explain a little of the heritability. Genomic structural variation might account for some of this otherwise unexplained heritability. We therefore investigated association between structural variation in a set of 25 ALS genes, and ALS risk and phenotype. As expected, the repeat expansion in the C9orf72 gene was identified as associated with ALS. Two other ALS-associated structural variants were identified: inversion in the VCP gene and insertion in the ERBB4 gene. All three variants were associated both with increased risk of ALS and specific phenotypic patterns of disease expression. More than 70% of people with respiratory onset ALS harboured ERBB4 insertion compared with 25% of the general population, suggesting respiratory onset ALS may be a distinct genetic subtype.
Oligonucleotide correction of an intronic TIMMDC1 variant in cells of patients with severe neurodegenerative disorder
Authors: Kumar Raman , Corbett Mark A. , Smith Nicholas J. C. , Hock Daniella H. , Kikhtyak Zoya , Semcesen Liana N. , Morimoto Atsushi , Lee Sangmoon , Stroud David A. , Gleeson Joseph G. , Haan Eric A. , Gecz Jozef
Published: January 2022

TIMMDC1 encodes the Translocase of Inner Mitochondrial Membrane Domain-Containing protein 1 (TIMMDC1) subunit of complex I of the electron transport chain responsible for ATP production. We studied a consanguineous family with two affected children, now deceased, who presented with failure to thrive in the early postnatal period, poor feeding, hypotonia, peripheral neuropathy and drug-resistant epilepsy. Genome sequencing data revealed a known, deep intronic pathogenic variant TIMMDC1 c.597-1340A>G, also present in gnomAD (~1/5000 frequency), that enhances aberrant splicing. Using RNA and protein analysis we show almost complete loss of TIMMDC1 protein and compromised mitochondrial complex I function. We have designed and applied two different splice-switching antisense oligonucleotides (SSO) to restore normal TIMMDC1 mRNA processing and protein levels in patients’ cells. Quantitative proteomics and real-time metabolic analysis of mitochondrial function on patient fibroblasts treated with SSOs showed restoration of complex I subunit abundance and function. SSO-mediated therapy of this inevitably fatal TIMMDC1 neurologic disorder is an attractive possibility.
Density functional tight binding approach utilized to study X-ray-induced transitions in solid materials
Authors: Lipp Vladimir , Tkachenko Victor , Stransky Michal , Aradi Bálint , Frauenheim Thomas , Ziaja Beata
Published: January 2022

Intense X-ray pulses from free-electron lasers can trigger ultrafast electronic, structural and magnetic transitions in solid materials, within a material volume which can be precisely shaped through adjustment of X-ray beam parameters. This opens unique prospects for material processing with X rays. However, any fundamental and applicational studies are in need of computational tools, able to predict material response to X-ray radiation. Here we present a dedicated computational approach developed to study X-ray induced transitions in a broad range of solid materials, including those of high chemical complexity. The latter becomes possible due to the implementation of the versatile density functional tight binding code DFTB+ to follow band structure evolution in irradiated materials. The outstanding performance of the implementation is demonstrated with a comparative study of XUV induced graphitization in diamond.
Digital twin data-driven proactive job-shop scheduling strategy towards asymmetric manufacturing execution decision
Authors: Zhang Fuqiang , Bai Junyan , Yang Dongyu , Wang Qiang
Published: January 2022

The information asymmetry phenomenon widely exists in production management decisions due to the latency of manufacturing data transmissions. Also, stochastic events on the physical production site will result in information asymmetry, which may lead to inconsistency between current execution and previous resource allocation plans. It is meaningful and important for developing an information model based on the Internet of Manufacturing Things to timely and actively adjust the scheduling strategy to meet the symmetry requirements of the production execution process. Based on the digital twin data collected from the workshop, a proactive job-shop scheduling strategy was discussed in this paper. Firstly, the mechanism for the influence of delayed local operations on makespan was deduced. Then, a framework for implementing the proactive job-shop scheduling strategy was proposed. Coordination point was used to determine the adjustment interval of local operations; right-shift rule with delay time constraints was used to adjust the unprocessed operation sequences on machines. Finally, the examples including 6*6 (6 jobs, 6 machines) and 20*40 (20 jobs, 40 machines) were presented to verify the effectiveness and scalability of the proposed method. It can be predicted that the proactive scheduling strategy provides the online decisions for the efficient and smooth execution of the digital twin-driven workshop production.
Liraglutide, a glucagon-like peptide 1 receptor agonist, exerts analgesic, anti-inflammatory and anti-degradative actions in osteoarthritis
Authors: Meurot C. , Martin C. , Sudre L. , Breton J. , Bougault C. , Rattenbach R. , Bismuth K. , Jacques C. , Berenbaum F.
Published: January 2022

Osteoarthritis (OA) is a common disabling disease worldwide, with no effective and safe disease-modifying drugs (DMOAD) in the market. However, studies suggest that drugs, such as liraglutide, which possess strong potential in decreasing low-grade systemic inflammation may be effective in treating OA. Therefore, the aim of this study was to examine the anti-inflammatory, analgesic, and anti-degradative effects in OA using in vitro and in vivo experiments. The results showed that intra-articular injection of liraglutide alleviated pain-related behavior in in vivo sodium monoiodoacetate OA mouse model, which was probably driven by the GLP-1R-mediated anti-inflammatory activity of liraglutide. Moreover, liraglutide treatment significantly decreased IL-6, PGE2 and nitric oxide secretion, and the expression of inflammatory genes in vitro in chondrocytes and macrophages in a dose-dependent manner. Additionally, liraglutide shifted polarized macrophage phenotype in vitro from the pro-inflammatory M1 phenotype to the M2 anti-inflammatory phenotype. Furthermore, liraglutide exerted anti-catabolic activity by significantly decreasing the activities of metalloproteinases and aggrecanases, a family of catabolic enzymes involved in cartilage breakdown in vitro. Overall, the findings of this study showed that liraglutide ameliorated OA-associated pain, possess anti-inflammatory and analgesic properties, and could constitute a novel therapeutic candidate for OA treatment.
Physiological responses of Holstein calves to heat stress and dietary supplementation with a postbiotic from Aspergillus oryzae
Authors: Ríus A. G. , Kaufman J. D. , Li M. M. , Hanigan M. D. , Ipharraguerre I. R.
Published: January 2022

Increased ambient temperature causes heat stress in mammals, which affects physiological and molecular functions. We have recently reported that the dietary administration of a postbiotic from Aspergillus oryzae (AO) improves tolerance to heat stress in fruit flies and cattle. Furthermore, heat-induced gut dysfunction and systemic inflammation have been ameliorated in part by nutritional interventions. The objective of this study was to characterize the phenotypic response of growing calves to heat stress compared to thermoneutral ad libitum fed and thermoneutral feed-restricted counterparts and examining the physiologic alterations associated with the administration of the AO postbiotic to heat-stressed calves with emphasis on intestinal permeability. In this report, we expand previous work by first demonstrating that heat stress reduced partial energetic efficiency of growth in control (45%) but not in AO-fed calves (62%) compared to thermoneutral animals (66%). While heat stress increased 20% the permeability of the intestine, AO postbiotic and thermoneutral treatments did not affect this variable. In addition, AO postbiotic reduced fecal water content relative to thermoneutral and heat stress treatments. Heat stress increased plasma concentrations of serum amyloid A, haptoglobin and lipocalin-2, and administration of AO postbiotic did not ameliorate this effect. In summary, our findings indicated that heat stress led to reduced nutrient-use efficiency and increased systemic inflammation. Results suggest that the AO postbiotic improved energy-use efficiency, water absorption, and the intestinal permeability in heat stress-mediated increase in gut permeability but did not reduce heat stress-mediated rise in markers of systemic inflammation.
Phase evolution in thermally annealed Ni/Bi multilayers studied by X-ray absorption spectroscopy
Authors: Das Bidyadhar , Sahoo Madhusmita , Patra Abhilash , Yadav Ashok K. , Jha S. N. , Samal Prasanjit , Senapati Kartik , Sahoo Pratap K.
Published: January 2022

XAS can be a very reliable tool for studying phase evolution and dynamic diffusion in intermetallic Ni/Bi system.
Giant dielectric response and relaxation behavior in (Tm + Ta) co-doped TiO2 ceramics
Authors: Fan Jiangtao , Chen Yimeng , Long Zhen , Tong Liping , He Gang , Hu Zhanggui
Published: January 2022

Here we report the synthesis of (Tm + Ta) co-doped TiO2 ceramic by SSR method. Grain effect (EPDD), grain boundary effect (IBLC) and electrode effect all contributes to the colossal permittivity (CP) in (Tm + Ta) codoped TiO2 ceramics.
Structure and dynamics of a water/methanol mixture confined in zeolitic imidazolate framework ZIF-8 from atomistic simulations
Authors: Tang Yu-Bo , Xie Shi-Jie
Published: January 2022

Methanol can roughly be viewed as being “embedded” between two layers of water molecules to form a “sandwich” structure in ZIF-8.
RegioML: predicting the regioselectivity of electrophilic aromatic substitution reactions using machine learning
Authors: Ree Nicolai , Göller Andreas H. , Jensen Jan H.
Published: January 2022

We present RegioML, an atom-based machine learning model for predicting the regioselectivities of electrophilic aromatic substitution reactions.
Highly luminescent mixed-ligand bimetallic lanthanoid(iii) complexes for photovoltaic applications
Authors: Brito-Santos Gabriela , Hernández-Rodríguez Cecilio , Gil-Hernández Beatriz , González-Díaz Benjamín , Martín Inocencio R. , Guerrero-Lemus Ricardo , Sanchiz Joaquín
Published: January 2022

The combination of three different ligands produces bimetallic luminescent complexes that can be used to enhance the external quantum efficiency of photovoltaic cells and modules.
Nucleation in sessile saline microdroplets: induction time measurement via deliquescence–recrystallization cycling
Authors: Cedeno Ruel , Grossier Romain , Lagaize Mehdi , Nerini David , Candoni Nadine , Flood Adrian , Veesler Stéphane
Published: January 2022

With the aim of quantifying nucleation kinetics, a method for induction time measurement on sessile microdroplets has been developed based on deliquescence–efflorescence cycle and image analysis.
Hotspots of root-exuded amino acids are created within a rhizosphere-on-a-chip
Authors: Aufrecht Jayde , Khalid Muneeba , Walton Courtney L. , Tate Kylee , Cahill John F. , Retterer Scott T.
Published: January 2022

A soil-mimicking rhizosphere-on-a-chip is amenable for long-term plant growth and enables simulation of root exudate diffusion and experimental validation of carbon hotspot formation from the interaction between roots and the synthetic soil grains.
A microfluidic device and instrument prototypes for the detection of Escherichia coli in water samples using a phage-based bioluminescence assay
Authors: Alonzo Luis F. , Hinkley Troy C. , Miller Andrew , Calderon Ryan , Garing Spencer , Williford John , Clute-Reinig Nick , Spencer Ethan , Friend Michael , Madan Damian , Dinh Van T. T. , Bell David , Weigl Bernhard H. , Nugen Sam R. , Nichols Kevin P. , Le Ny Anne-Laure M.
Published: January 2022

A phage-based microfluidic platform for highly sensitive and rapid detection of E. coli in low-resource settings.
Hollow spheres of iron oxide as an “enzyme-mimic”: preparation, characterization and application as biosensors
Authors: Thangavel Balamurugan , Berchmans Sheela , Ganesh V.
Published: January 2022

Nanostructured hollow spheres of iron oxide are demonstrated as “nanozymes” for the dual mode (spectrophotometric and electrochemical) detection of hydrogen peroxide & cholesterol biomarkers and a novel electrochemical sensing mechanism is proposed.
Synthesis of chiral pyridine-oxazolines via a catalytic asymmetric Heine reaction of meso-N-(2-picolinoyl)-aziridines
Authors: Li Yi , Li Wang-Yuren , Tang Xiaoxue , Liu Xiaohua , Feng Xiaoming
Published: January 2022

A series of novel chiral pyridine-oxazolines were synthesized via catalytic asymmetric Heine reaction of meso-N-(2-picolinoyl)-aziridines.
An expeditious route to sterically encumbered nonproteinogenic α-amino acid precursors using allylboronic acids
Authors: Sahu Samrat , Karan Ganesh , Roy Lisa , Maji Modhu Sudan
Published: January 2022

A diastereoselective allylation of N-tert-butane sulfinyl α-iminoesters using allylboronic acids is developed to obtain optically active non-proteinogenic α-amino acid precursors in good yield and diastereoselectivities.
A molybdenum sulfo-oxide/cobalt oxysulfide Z-scheme heterojunction catalyst for efficient photocatalytic hydrogen production and pollutant reduction
Authors: Wu Qinhan , Abdeta Adugna Boke , Kuo Dong-Hau , Zhang Hanya , Lu Qingxin , Zhang Jubin , Zelekew Osman Ahmed , Mosisa Mengistu Tadesse , Lin Jinguo , Chen Xiaoyun
Published: January 2022

Sulfur-doped oxide (oxysulfide)/oxygen-doped sulfide (sulfo-oxide) with a Z-scheme heterogeneous interface improves the efficiency of photocatalytic hydrogen production.
Relevance of Ge incorporation to control the physical behaviour of point defects in kesterite
Authors: Ratz Thomas , Nguyen Ngoc Duy , Brammertz Guy , Vermang Bart , Raty Jean-Yves
Published: January 2022

Ge-containing kesterites for PV applications demonstrated their effectiveness in improving the cell VOC. The physical behaviour of defects is found to be a key mechanism, with the GeZn antisite appearing less detrimental than its SnZn counterpart.
Targeted killing of tumor cells based on isoelectric point suitable nanoceria-rod with high oxygen vacancies
Authors: Ma Baofu , Han Jianyu , Zhang Kun , Jiang Qike , Sui Zhigang , Zhang Zhixin , Zhao Baofeng , Liang Zhen , Zhang Lihua , Zhang Yukui
Published: January 2022

Highly active nanoceria-rod with suitable IEP could selectively target tumor cells and enter the lysosomes and phagosomes of tumor cells to produce ROS, causing cell apoptosis.
Machine learning assisted hierarchical filtering: a strategy for designing magnets with large moment and anisotropy energy
Authors: Dutta Arijit , Sen Prasenjit
Published: January 2022

Machine learning models are developed to hierarchically screen materials so that the ones with large magnetization and magnetic anisotropy energy are selected.
Third-order optical nonlinearity in nucleobase solid thin solid film and its application for ultrashort light pulse generation
Authors: Khazaeinezhad Reza , Kassani Sahar Hosseinzadeh , Ghasemi Marjan , Cho Yongjae , Il Im Seong , Il Yeom Dong , Rotermund Fabian , Grote James G , Deleporte Emmanuelle , Ledoux-Rak Isabelle , Oh Kyunghwan
Published: January 2022

Generating high stability ultrafast pulse laser using constituents of the most powerful biomolecules in nature (Adenine, Guanine, Cytosine, and Thymine).
Correction: Gut microbial metabolite urolithin B attenuates intestinal immunity function in vivo in aging mice and in vitro in HT29 cells by regulating oxidative stress and inflammatory signalling
Authors: Chen Peng , Chen Fuchao , Lei Jiexin , Zhou Benhong
Published: January 2022

Correction for ‘Gut microbial metabolite urolithin B attenuates intestinal immunity function in vivo in aging mice and in vitro in HT29 cells by regulating oxidative stress and inflammatory signalling’ by Peng Chen et al., Food Funct., 2021, 12, 11938–11955, DOI: 10.1039/D1FO02440J.
Correction: Highly efficient construction of hollow Co–Nx nanocube cage dispersion implanted with porous carbonized nanofibers for Li–O2 batteries
Authors: Peng Lichong , Sun Yaxin , Guo Shiquan , Li Congju
Published: January 2022

Correction for ‘Highly efficient construction of hollow Co–Nx nanocube cage dispersion implanted with porous carbonized nanofibers for Li–O2 batteries’ by Lichong Peng et al., J. Mater. Chem. A, 2022, 10, 740–751, DOI: 10.1039/D1TA09008A.
Dust entrainment in photoevaporative winds: Synthetic observations of transition disks
Authors: Franz R. , Picogna G. , Ercolano B. , Casassus S. , Birnstiel T. , Rab Ch. , Pérez S.
Published: January 2022

Context. X-ray- and extreme-ultraviolet- (XEUV-) driven photoevaporative winds acting on protoplanetary disks around young T Tauri stars may strongly impact disk evolution, affecting both gas and dust distributions. Small dust grains in the disk are entrained in the outflow and may produce a detectable signal. In this work, we investigate the possibility of detecting dusty outflows from transition disks with an inner cavity.

Aims. We compute dust densities for the wind regions of XEUV-irradiated transition disks and determine whether they can be observed at wavelengths 0.7 ≲ λobs [μm] ≲ 1.8 with current instrumentation.

Methods. We simulated dust trajectories on top of 2D hydrodynamical gas models of two transition disks with inner holes of 20 and 30 AU, irradiated by both X-ray and EUV spectra from a central T Tauri star. The trajectories and two different settling prescriptions for the dust distribution in the underlying disk were used to calculate wind density maps for individual grain sizes. Finally, the resulting dust densities were converted to synthetic observations in scattered and polarised light.

Results. For an XEUV-driven outflow around a M* = 0.7 M⊙ T Tauri star with LX = 2 × 1030 erg s-1, we find dust mass-loss rates Ṁdust ≲ 2.0 × 10−3 Ṁgas, and if we invoke vertical settling, the outflow is quite collimated. The synthesised images exhibit a distinct chimney-like structure. The relative intensity of the chimneys is low, but their detection may still be feasible with current instrumentation under optimal conditions.

Conclusions. Our results motivate observational campaigns aimed at the detection of dusty photoevaporative winds in transition disks using JWST NIRCam and SPHERE IRDIS.
Taking the Green Road Towards Pharmaceutical Manufacturing
Authors: Federsel Hans-Jürgen
Published: January 2022

The introduction of the Green Chemistry Principles in the late 1990s formed the basis for a transition to a greener environment. These Principles have become an integral part in the work on designing chemical processes, especially for large-scale manufacture. The ultimate target is the achievement of a sustainable production method allowing hundreds of tons of valuable materials to be prepared. For this purpose, a holistic view must be applied to the elements constituting a fully-fledged process encompassing layout of the synthetic route, defining starting materials and their origin, output of product and quality features, quantity of effluent streams and waste, recovery and recycling of chemicals involved, and energy consumption. These parameters form a complex matrix where the individual components are in a complicated relationship with each other. This short review addresses these issues and the benefits of life-cycle assessment and metrics commonly used to measure the performance of chemical manufacturing – all from a pharmaceutical industry perspective as experienced by the author.

1 Introduction: Facing Severe Challenges

2 The Historical Context: Addressing an Image Problem

3 Prospects, Drivers and Roadmap for the Green Future

4 Living by the Principles: Industrial Perspectives

5 Taking the Green Route – Catalysis Leading the Way: Case Stories

6 State of the Art: How Green Are We?

7 Sending Signals, Creating Impressions: Focus on Communication

8 Conclusions
More than a couple of applications benefit from spin-heat coupling
Authors: Patrick Chris
Published: January 2022

Spin-heat coupling, the interaction between the spin and heat of energy carriers, can be used to tweak materials’ properties in data storage, spintronics, metrology development
Inhibition mechanism of hydroxyproline-like small inhibitors to disorder HIF-VHL interaction by molecular dynamic simulations and binding free energy calculations
Authors: Shi Mingsong , Zhou Xin , Cai Yao , Li Penghui , Qin Dengxue , Yan Xinrong , Du Meng , Li Shuo , Xu Dingguo
Published: January 2022

Protein-protein interactions are vital for a wide range of biological processes. The interactions between the hypoxia-inducible factor and von Hippel Lindau (VHL) are attractive drug targets for ischemic heart disease. In order to disrupt this interaction, the strategy to target VHL binding site using a hydroxyproline-like (pro-like) small molecule has been reported. In this study, we focused on the inhibition mechanism between the pro-like inhibitors and the VHL protein, which were investigated via molecular dynamics simulations and binding free energy calculations. It was found that pro-like inhibitors showed a strong binding affinity toward VHL. Binding free energy calculations and free energy decompositions suggested that the modification of various regions of pro-like inhibitors may provide useful information for future drug design.
Three-dimensional ab initio potential energy surface and predicted spectra for the CH4-Ne complex
Authors: Zhang Xiao-Long , Li Hui
Published: January 2022

We present a new three-dimensional potential energy surface (PES) for CH4-Ne complex. The electronic structure computations were carried out using the coupled-cluster method with singles, doubles, and perturbative triples [CCSD(T)], the augmented correlation-consistent aug-cc-pVXZ (X=T,Q) basis sets were employed with bond functions placed at the mid-point on the intermolecular axis, and the energies obtained were then extrapolated to the complete basis set limit. Analytic intermolecular PES is obtained by least-squares fitting to the Morse/Long-Range (MLR) potential function form. These fits to 664 points have root-mean-square deviations of 0.042 cm−1. The bound rovibrational levels are calculated for the first time, and the predicted infrared spectra are in good agreement with the experimental values. The microwave spectra for CH4-Ne dimer have also been predicted for the first time. The analytic PES can be used for modeling the dynamical behavior in CH4-(Ne)N clusters, and it will be useful for future studies of the collision-induced-absorption for the CH4-Ne dimer.
Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface
Authors: Wei Fenfei , Smeets Egidius W. F. , Voss Johannes , Kroes Geert-Jan , Lin Sen , Guo Hua
Published: January 2022

In this work, we explore the suitability of several density functionals with the generalized gradient approximation (GGA) and beyond for describing the dissociative chemisorption of methane on the reconstructed Pt(110)-(2×1) surface. The bulk and surface structures of the metal, methane adsorption energy, and dissociation barrier are used to assess the functionals. A van der Waals corrected GGA functional (optPBE-vdW) and a meta-GGA functional with van der Waals correction (MS PBEl-rVV10) are selected for ab initio molecular dynamics calculations of the sticking probability. Our results suggest that the use of these two functionals may lead to a better agreement with existing experimental results, thus serving as a good starting point for future development of reliable machine-learned potential energy surfaces for the dissociation of methane on the Pt(110)-(2×1) surface.
Mutants only partially represent characteristics of calcium-release-activated calcium channel gating
Authors: Huo Jun , Lu Ben-zhuo , Dong Hao
Published: January 2022

Calcium-release-activated calcium (CARC) channels are one of the major pathways of calcium entry in non-excitable cells. Despite a decade or two of research, its regulatory mechanism is not yet thoroughly understood. The slow progress is due to the complexity of its pores (i.e., Orai) on one hand and the difficulty in capturing its regulatory complex on the other hand. As a result, possible gating mechanisms have often been speculated by exploring the structure and properties of constitutive open mutants. However, there is much debate about how they can truly reflect the gating of CRAC channels under physiological conditions. In the present study, we combined molecular dynamics simulations with free energy calculations to study three dOrai mutants (G170P, H206A, and P288A), and further calculated their current-voltage curves. Results show that these constructs adopt different approaches to maintain their conductive state. Meanwhile they have unique pore structures and distinctive rectification properties and ion selectivity for cations compared to wild-type pores. We conclude that although the mutants may partially capture the gating motion characteristics of wild-type pores, the information obtained from these mutants is likely not a true reflection of CRAC channel gating under physiological conditions.
Investigation of the homogeneity of energy conversion processes at dipolarization fronts from MMS measurements
Authors: Alqeeq S. W. , Le Contel O. , Canu P. , Retinò A. , Chust T. , Mirioni L. , Richard L. , Aït-Si-Ahmed Y. , Alexandrova A. , Chuvatin A. , Ahmadi N. , Baraka S. M. , Nakamura R. , Wilder F. D. , Gershman D. J. , Lindqvist P. A. , Khotyaintsev Yu. V. , Ergun R. E. , Burch J. L. , Torbert R. B. , Russell C. T. , Magnes W. , Strangeway R. J. , Bromund K. R. , Wei H. , Plaschke F. , Anderson B. J. , Giles B. L. , Fuselier S. A. , Saito Y. , Lavraud B.
Published: January 2022

We report on six dipolarization fronts (DFs) embedded in fast earthward flows detected by the Magnetospheric Multiscale mission during a substorm event on 23 July 2017. We analyzed Ohm's law for each event and found that ions are mostly decoupled from the magnetic field by Hall fields. However, the electron pressure gradient term is also contributing to the ion decoupling and likely responsible for an electron decoupling at DF. We also analyzed the energy conversion process and found that the energy in the spacecraft frame is transferred from the electromagnetic field to the plasma (J·E>0) ahead or at the DF, whereas it is the opposite (J·E<0) behind the front. This reversal is mainly due to a local reversal of the cross-tail current indicating a substructure of the DF. In the fluid frame, we found that the energy is mostly transferred from the plasma to the electromagnetic field (J·E′<0) and should contribute to the deceleration of the fast flow. However, we show that the energy conversion process is not homogeneous at the electron scales due to electric field fluctuations likely related to lower-hybrid drift waves. Our results suggest that the role of DF in the global energy cycle of the magnetosphere still deserves more investigation. In particular, statistical studies on DF are required to be carried out with caution due to these electron scale substructures.
Slow liquid dynamics near solid surfaces: Insights from site-resolved studies of ionic liquids in silica confinement
Authors: Köster Robin , Vogel Michael
Published: January 2022

We perform molecular dynamics simulations of ionic liquids that are confined between amorphous silica surfaces and composed of 1-butyl-3-methylimidazolium [C4mim] cations and tetrafluoroborate [BF4], hexafluorophosphate [PF6], or bis(trifluoromethylsulfonyl)imide [TFSI] anions. Near the silica surfaces, we observe strong slowdowns of ion dynamics, which involve mainly two layers of ions and amount to about two orders of magnitude, depending on temperature and anion type. For a detailed investigation of the slow interfacial dynamics, we determine the adsorption sites of the various anion species on the amorphous silica surfaces and ascertain the repopulation dynamics of these sites. The analysis reveals that the mean residence times show a broad distribution, where anions stay longer at sites, which provide better opportunities for hydrogen bonding. Furthermore, the mean residence times follow Arrhenius laws, providing access to site-specific activation energies Ei. The distributions G(Ei) have Gaussian shape with mean values from ∼0.40 eV for TFSI to ∼0.48 eV for PF6 and standard deviations of about 0.31 eV. Thus, the amorphous silica surfaces impose static and disordered energy landscapes to the neighboring liquid, which have considerable ruggedness and, in this way, substantially hinder ion rearrangements. We discuss that qualitatively similar situations are expected for all kinds of confined liquids.
Rearrangement of a unique Kv1.3 selectivity filter conformation upon binding of a drug
Authors: Tyagi Anu , Ahmed Tofayel , Jian Shi , Bajaj Saumya , Ong Seow Theng , Goay Stephanie Shee Min , Zhao Yue , Vorobyov Igor , Tian Changlin , Chandy K. George , Bhushan Shashi
Published: January 2022

Significance

Voltage-gated potassium channels (Kv) open with membrane depolarization and allow the flow of K
+
ions. Ion flow is tightly governed by time-dependent entry into nonconducting inactivated states. Here, we focus on Kv1.3, a channel of physiological importance in immune cells. We used cryogenic electron microscopy to determine structures of human Kv1.3 alone and bound to dalazatide, a peptide inhibitor in human trials. In the unbound state, Kv1.3’s outer pore is rearranged compared to all other K
+
channels analyzed. Interaction of dalazatide with Kv1.3’s outer pore causes a dynamic rearrangement of the selectivity filter as Kv1.3 enters a drug-blocked state.
Recent progress in Mg alloys investigated via synchrotron radiation
Authors: Wang Yongbiao , Sun Yaqing , Liu Xintian , Wang Jiaxin , Wei Mingguang , Wu Yujuan , Peng Liming
Published: January 2022

The synchrotron radiation technology is a powerful tool for characterisation of the microstructure of alloys because of its strong penetration, high resolution and non-destructiveness. Mg alloys are widely used in engineering due to their low density, high ratio strength and good casting properties. The application of synchrotron radiation techniques in characterising the microstructure in various Mg alloys has made incremental progress. The present review introduces the basic principles of synchrotron radiation techniques, and summarises recent advances in the application of these techniques in understanding the solidification microstructure, deformation behaviour, phase transformation mechanism, hydrogen storage capacity, long-period stacking ordered structure of Mg alloys. The perspective on the development and further application of synchrotron radiation technology for alloy research is also discussed.