bluuebunny/crossref_metadata_2025 huggingface dataset:
Mapping the glycosyltransferase fold landscape using interpretable deep learning
Authors: Taujale Rahil , Zhou Zhongliang , Yeung Wayland , Moremen Kelley W. , Li Sheng , Kannan Natarajan
Published: September 2021

Glycosyltransferases (GTs) play fundamental roles in nearly all cellular processes through the biosynthesis of complex carbohydrates and glycosylation of diverse protein and small molecule substrates. The extensive structural and functional diversification of GTs presents a major challenge in mapping the relationships connecting sequence, structure, fold and function using traditional bioinformatics approaches. Here, we present a convolutional neural network with attention (CNN-attention) based deep learning model that leverages simple secondary structure representations generated from primary sequences to provide GT fold prediction with high accuracy. The model learns distinguishing secondary structure features free of primary sequence alignment constraints and is highly interpretable. It delineates sequence and structural features characteristic of individual fold types, while classifying them into distinct clusters that group evolutionarily divergent families based on shared secondary structural features. We further extend our model to classify GT families of unknown folds and variants of known folds. By identifying families that are likely to adopt novel folds such as GT91, GT96 and GT97, our studies expand the GT fold landscape and prioritize targets for future structural studies.
Promoting exsolution of RuFe alloy nanoparticles on Sr2Fe1.4Ru0.1Mo0.5O6−δ via repeated redox manipulations for CO2 electrolysis
Authors: Lv Houfu , Lin Le , Zhang Xiaomin , Li Rongtan , Song Yuefeng , Matsumoto Hiroaki , Ta Na , Zeng Chaobin , Fu Qiang , Wang Guoxiong , Bao Xinhe
Published: September 2021

Metal nanoparticles anchored on perovskite through in situ exsolution under reducing atmosphere provide catalytically active metal/oxide interfaces for CO2 electrolysis in solid oxide electrolysis cell. However, there are critical challenges to obtain abundant metal/oxide interfaces due to the sluggish diffusion process of dopant cations inside the bulk perovskite. Herein, we propose a strategy to promote exsolution of RuFe alloy nanoparticles on Sr2Fe1.4Ru0.1Mo0.5O6−δ perovskite by enriching the active Ru underneath the perovskite surface via repeated redox manipulations. In situ scanning transmission electron microscopy demonstrates the dynamic structure evolution of Sr2Fe1.4Ru0.1Mo0.5O6−δ perovskite under reducing and oxidizing atmosphere, as well as the facilitated CO2 adsorption at RuFe@Sr2Fe1.4Ru0.1Mo0.5O6−δ interfaces. Solid oxide electrolysis cell with RuFe@Sr2Fe1.4Ru0.1Mo0.5O6−δ interfaces shows over 74.6% enhancement in current density of CO2 electrolysis compared to that with Sr2Fe1.4Ru0.1Mo0.5O6−δ counterpart as well as impressive stability for 1000 h at 1.2 V and 800 °C.
Integration and gene co-expression network analysis of scRNA-seq transcriptomes reveal heterogeneity and key functional genes in human spermatogenesis
Authors: Salehi Najmeh , Karimi-Jafari Mohammad Hossein , Totonchi Mehdi , Amiri-Yekta Amir
Published: September 2021

Spermatogenesis is a complex process of cellular division and differentiation that begins with spermatogonia stem cells and leads to functional spermatozoa production. However, many of the molecular mechanisms underlying this process remain unclear. Single-cell RNA sequencing (scRNA-seq) is used to sequence the entire transcriptome at the single-cell level to assess cell-to-cell variability. In this study, more than 33,000 testicular cells from different scRNA-seq datasets with normal spermatogenesis were integrated to identify single-cell heterogeneity on a more comprehensive scale. Clustering, cell type assignments, differential expressed genes and pseudotime analysis characterized 5 spermatogonia, 4 spermatocyte, and 4 spermatid cell types during the spermatogenesis process. The UTF1 and ID4 genes were introduced as the most specific markers that can differentiate two undifferentiated spermatogonia stem cell sub-cellules. The C7orf61 and TNP can differentiate two round spermatid sub-cellules. The topological analysis of the weighted gene co-expression network along with the integrated scRNA-seq data revealed some bridge genes between spermatogenesis’s main stages such as DNAJC5B, C1orf194, HSP90AB1, BST2, EEF1A1, CRISP2, PTMS, NFKBIA, CDKN3, and HLA-DRA. The importance of these key genes is confirmed by their role in male infertility in previous studies. It can be stated that, this integrated scRNA-seq of spermatogenic cells offers novel insights into cell-to-cell heterogeneity and suggests a list of key players with a pivotal role in male infertility from the fertile spermatogenesis datasets. These key functional genes can be introduced as candidates for filtering and prioritizing genotype-to-phenotype association in male infertility.
Role of hypothalamic-pituitary adrenal-axis, toll-like receptors, and macrophage polarization in pre-atherosclerotic changes induced by social isolation stress in mice
Authors: Haj-Mirzaian Arvin , Ramezanzadeh Kiana , Shariatzadeh Siavash , Tajik Michael , Khalafi Farima , Tafazolimoghadam Armin , Radmard Mahla , Rahbar Alireza , Pirri Fardad , Kazemi Kiarash , Khosravi Ayda , Shababi Niloufar , Dehpour Ahmad Reza
Published: September 2021

It has been well documented that chronic stress can induce atherosclerotic changes, however, the underlying mechanisms is yet to be established. In this regard, this study aimed to elucidate the relation between hypothalamic-pituitary adrenal-axis (HPA-axis), toll-like receptors (TLRs), as well as M1/M2 macrophage ratio and pre-atherosclerotic changes in social isolation stress (SIS) in mice. We used small interfering RNA against the glucocorticoid receptor (GR) to evaluate the relation between HPA-axis and TLRs. C57BL/6J mice were subjected to SIS and RT-PCR, ELISA, flow cytometry, and immunohistochemistry were used to assess the relations between pre-atherosclerotic changes and TLRs, macrophage polarization, pro-inflammatory cytokines, and cell adhesion molecules in aortic tissue. We used TAK-242 (0.3 mg/kg, intraperitoneally), a selective antagonist of TLR4, as a possible prophylactic treatment for atherosclerotic changes induced by SIS. We observed that isolated animals had higher serum concentration of corticosterone and higher body weight in comparison to normal animals. In isolated animals, results of in vitro study showed that knocking-down of the GR in bone marrow–derived monocytes significantly decreased the expression of TLR4. In vivo study suggested higher expression of TLR4 on circulating monocytes and higher M1/M2 ratio in aortic samples. Pathological study showed a mild pre-atherosclerotic change in isolated animals. Finally, we observed that treating animals with TAK-242 could significantly inhibit the pre-atherosclerotic changes. SIS can possibly increase the risk of atherosclerosis through inducing abnormal HPA-axis activity and subsequently lead to TLR4 up-regulation, vascular inflammation, high M1/M2 ratio in intima. Thus, TLR4 inhibitors might be a novel treatment to decrease the risk of atherosclerosis induced by chronic stress.
Differentiation of uterine low-grade endometrial stromal sarcoma from rare leiomyoma variants by magnetic resonance imaging
Authors: Himoto Yuki , Kido Aki , Sakata Akihiko , Moribata Yusaku , Kurata Yasuhisa , Suzuki Ayako , Matsumura Noriomi , Shitano Fuki , Kawahara Seiya , Kubo Shigeto , Umeoka Shigeaki , Minamiguchi Sachiko , Mandai Masaki
Published: September 2021

The purpose of this study is to evaluate utility of MRI in differentiation of uterine low-grade endometrial stromal sarcoma (LGESS) from rare leiomyoma variants. This multi-center retrospective study included consecutive 25 patients with uterine LGESS and 42 patients with rare leiomyoma variants who had pretreatment MRI. Two radiologists (R1/R2) independently evaluated MRI features, which were analyzed statistically using Fisher’s exact test or Student's t-test. Subsequently, using a five-point Likert scale, the two radiologists evaluated the diagnostic performance of a pre-defined MRI system using features reported as characteristics of LGESS in previous case series: uterine tumor with high signal intensity (SI) on diffusion-weighted images and with either worm-like nodular extension, intra-tumoral low SI bands, or low SI rim on T2-weighted images. Area under the receiver operating characteristic curve (AUC), sensitivity, and specificity of the two readers’ Likert scales were analyzed. Intra-tumoral low SI bands (p < 0.001), cystic/necrotic change (p ≤ 0.02), absence of speckled appearance (p < 0.001) on T2-weighted images, and a low apparent diffusion coefficient value (p ≤ 0.02) were significantly associated with LGESS. The pre-defined MRI system showed very good diagnostic performance: AUC 0.86/0.89, sensitivity 0.95/0.95, and specificity 0.67/0.69 for R1/R2. MRI can be useful to differentiate uterine LGESS from rare leiomyoma variants.
Real-world treatment of adult patients with Guillain-Barré syndrome over the last two decades
Authors: Rath Jakob , Zulehner Gudrun , Schober Bernadette , Grisold Anna , Krenn Martin , Cetin Hakan , Zimprich Fritz
Published: September 2021

This study investigated treatment characteristics of Guillain-Barré syndrome (GBS) in a real-world setting between 2000 and 2019. We analyzed clinical improvement between nadir and last follow-up in patients with severe GBS (defined as having a GBS disability scale > 2 at nadir) and aimed to detect clinical factors associated with multiple treatments. We included 121 patients (74 male; median age 48 [IQR 35–60]) with sensorimotor (63%), pure motor (15%), pure sensory (10%) and localized GBS (6%) as well as Miller Fisher syndrome (6%). 44% of patients were severely affected. All but one patient received at least one immunomodulatory treatment with initially either intravenous immunoglobulins (88%), plasma exchange (10%) or corticosteroids (1%), and 25% of patients received more than one treatment. Severe GBS but not age, sex, GBS subtype or date of diagnosis was associated with higher odds to receive more than one treatment (OR 4.22; 95%CI 1.36–13.10; p = 0.01). Receiving multiple treatments had no adjusted effect (OR 1.30, 95%CI 0.31–5.40, p = 0.72) on clinical improvement between nadir and last follow-up in patients with severe GBS. This treatment practice did not change over the last 20 years.
Cellular, molecular, and therapeutic characterization of pilocarpine-induced temporal lobe epilepsy
Authors: Henkel Nicholas D. , Smail Marissa A. , Wu Xiaojun , Enright Heather A. , Fischer Nicholas O. , Eby Hunter M. , McCullumsmith Robert E. , Shukla Rammohan
Published: September 2021

Animal models have expanded our understanding of temporal lobe epilepsy (TLE). However, translating these to cell-specific druggable hypotheses is not explored. Herein, we conducted an integrative insilico-analysis of an available transcriptomics dataset obtained from animals with pilocarpine-induced-TLE. A set of 119 genes with subtle-to-moderate impact predicted most forms of epilepsy with ~ 97% accuracy and characteristically mapped to upregulated homeostatic and downregulated synaptic pathways. The deconvolution of cellular proportions revealed opposing changes in diverse cell types. The proportion of nonneuronal cells increased whereas that of interneurons, except for those expressing vasoactive intestinal peptide (Vip), decreased, and pyramidal neurons of the cornu-ammonis (CA) subfields showed the highest variation in proportion. A probabilistic Bayesian-network demonstrated an aberrant and oscillating physiological interaction between nonneuronal cells involved in the blood–brain-barrier and Vip interneurons in driving seizures, and their role was evaluated insilico using transcriptomic changes induced by valproic-acid, which showed opposing effects in the two cell-types. Additionally, we revealed novel epileptic and antiepileptic mechanisms and predicted drugs using causal inference, outperforming the present drug repurposing approaches. These well-powered findings not only expand the understanding of TLE and seizure oscillation, but also provide predictive biomarkers of epilepsy, cellular and causal micro-circuitry changes associated with it, and a drug-discovery method focusing on these events.
Prognostic association of starvation-induced gene expression in head and neck cancer
Authors: Hamada Masakazu , Inaba Hiroaki , Nishiyama Kyoko , Yoshida Sho , Yura Yoshiaki , Matsumoto-Nakano Michiyo , Uzawa Narikazu
Published: September 2021

Autophagy-related genes (ARGs) have been implicated in the initiation and progression of malignant tumor promotion. To investigate the dynamics of expression of genes, including ARGs, head and neck squamous cell carcinoma (HNSCC) cells were placed under serum-free conditions to induce growth retardation and autophagy, and these starved cells were subjected to transcriptome analysis. Among the 21 starvation-induced genes (SIGs) located in the autophagy, cell proliferation, and survival signaling pathways, we identified SIGs that showed prominent up-regulation or down-regulation in vitro. These included AGR2, BST2, CALR, CD22, DDIT3, FOXA2, HSPA5, PIWIL4, PYCR1, SGK3, and TRIB3. The Cancer Genome Atlas (TCGA) database of HNSCC patients was used to examine the expression of up-regulated genes, and CALR, HSPA5, and TRIB3 were found to be highly expressed relative to solid normal tissue in cancer and the survival rate was reduced in patients with high expression. Protein–protein interaction analysis demonstrated the formation of a dense network of these genes. Cox regression analysis revealed that high expression of CALR, HSPA5, and TRIB3 was associated with poor prognosis in patients with TCGA-HNSCC. Therefore, these SIGs up-regulated under serum starvation may be molecular prognostic markers in HNSCC patients.
Comparative study with practical validation of photovoltaic monocrystalline module for single and double diode models
Authors: Yaqoob Salam J. , Saleh Ameer L. , Motahhir Saad , Agyekum Ephraim B. , Nayyar Anand , Qureshi Basit
Published: September 2021

A photovoltaic (PV) module is an equipment that converts solar energy to electrical energy. A mathematical model should be presented to show the behavior of this device. The well-known single-diode and double-diode models are utilized to demonstrate the electrical behavior of the PV module. “Matlab/Simulink” is used to model and simulate the PV models because it is considered a major software for modeling, analyzing, and solving dynamic system real problems. In this work, a new modeling method based on the “Multiplexer and Functions blocks” in the "Matlab/Simulink Library" is presented. The mathematical analysis of single and double diodes is conducted on the basis of their equivalent circuits with simple modification. The corresponding equations are built in Matlab by using the proposed method. The unknown internal parameters of the PV panel circuit are extracted by using the PV array tool in Simulink, which is a simple method to obtain the PV parameters at certain weather conditions. Double-diode model results are compared with the single-diode model under various irradiances and temperatures to verify the performance and accuracy of the proposed method. The proposed method shows good agreement in terms of the I–V and P–V characteristics. A monocrystalline NST-120 W PV module is used to validate the proposed method. This module is connected to a variable load and tested for one summer day. The experimental voltage, current, and power are obtained under various irradiances and temperatures, and the I–V and P–V characteristics are obtained.
Research on the influence of key structural parameters on piston secondary motion
Authors: Yang Haixiang , Lei Jilin , Deng Xiwen , Wen Jun , Wen Zhigao , Song Guofu , Mo Rui
Published: September 2021

Piston secondary motion not only influences the side knocking of piston and frictional loss, but also influence the in-cylinder oil consumption and gas blow-by. An inline four-cylinder common rail diesel engine was chosen as the research object. Dynamic simulation model of piston assembly was built based on the piston and cylinder liner temperature field test. The impacts of pinhole offset, liner clearance and piston skirt ovality on piston secondary motion were researched. Based on the surface response method, the influence of multiple factors on friction power loss and slapping energy is estimated. The results indicate that: in-cylinder stress condition of piston will change with its structural parameters, then the secondary motion of piston will be affected as a result. Pinhole offset, liner clearance, piston skirt ovality and the interaction of the latter two all have significant effects on the friction power loss, while the slapping energy is significantly affected by liner clearance. Therefore, the parameters can be designed based on the significance level to optimize the secondary motion characteristics of the piston.
AGO CLIP-based imputation of potent siRNA sequences targeting SARS-CoV-2 with antifibrotic miRNA-like activity
Authors: Ahn Seung Hyun , Gu Dowoon , Koh Yongjun , Lee Hye-Sook , Chi Sung Wook
Published: September 2021

Coronavirus disease 2019 (COVID-19), caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is associated with fatal pulmonary fibrosis. Small interfering RNAs (siRNAs) can be developed to induce RNA interference against SARS-CoV-2, and their susceptible target sites can be inferred by Argonaute crosslinking immunoprecipitation sequencing (AGO CLIP). Here, by reanalysing AGO CLIP data in RNA viruses, we delineated putative AGO binding in the conserved non-structural protein 12 (nsp12) region encoding RNA-dependent RNA polymerase (RdRP) in SARS-CoV-2. We utilised the inferred AGO binding to optimise the local RNA folding parameter to calculate target accessibility and predict all potent siRNA target sites in the SARS-CoV-2 genome, avoiding sequence variants. siRNAs loaded onto AGO also repressed seed (positions 2–8)-matched transcripts by acting as microRNAs (miRNAs). To utilise this, we further screened 13 potential siRNAs whose seed sequences were matched to known antifibrotic miRNAs and confirmed their miRNA-like activity. A miR-27-mimicking siRNA designed to target the nsp12 region (27/RdRP) was validated to silence a synthesised nsp12 RNA mimic in lung cell lines and function as an antifibrotic miR-27 in regulating target transcriptomes related to TGF-β signalling. siRNA sequences with an antifibrotic miRNA-like activity that could synergistically treat COVID-19 are available online (http://clip.korea.ac.kr/covid19).
Study of the probiotic potential and evaluation of the survival rate of Lactiplantibacillus plantarum lyophilized as a function of cryoprotectant
Authors: Yuste Aida , Arosemena Esteban Leonardo , Calvo M. Àngels
Published: September 2021

The benefits of probiotics for the improvement of animal health status have been of great interest in recent years. For this reason, in this study was aimed at assessing a strain with probiotic potential to be added to the feed. Therefore, the objective of this trial is to use a strain with probiotic potential isolated from the intestinal microbiota of Helix aspersa Müller to subsequently add it to the feed of this species to improve its health status. So, the strain is characterized, and its probiotic potential is demonstrated. Finally, with the aim of preserving the probiotic strain by freeze-drying so that it can later be added to the feed, different cryoprotectants were studied that could give it a higher survival rate over time. The cryoprotectant that gives the best result with strain survival rate is trehalose 15%.
Identifying individuals with recent COVID-19 through voice classification using deep learning
Authors: Suppakitjanusant Pichatorn , Sungkanuparph Somnuek , Wongsinin Thananya , Virapongsiri Sirapong , Kasemkosin Nittaya , Chailurkit Laor , Ongphiphadhanakul Boonsong
Published: September 2021

Recently deep learning has attained a breakthrough in model accuracy for the classification of images due mainly to convolutional neural networks. In the present study, we attempted to investigate the presence of subclinical voice feature alteration in COVID-19 patients after the recent resolution of disease using deep learning. The study was a prospective study of 76 post COVID-19 patients and 40 healthy individuals. The diagnoses of post COVID-19 patients were based on more than the eighth week after onset of symptoms. Voice samples of an ‘ah’ sound, coughing sound and a polysyllabic sentence were collected and preprocessed to log-mel spectrogram. Transfer learning using the VGG19 pre-trained convolutional neural network was performed with all voice samples. The performance of the model using the polysyllabic sentence yielded the highest classification performance of all models. The coughing sound produced the lowest classification performance while the ability of the monosyllabic ‘ah’ sound to predict the recent COVID-19 fell between the other two vocalizations. The model using the polysyllabic sentence achieved 85% accuracy, 89% sensitivity, and 77% specificity. In conclusion, deep learning is able to detect the subtle change in voice features of COVID-19 patients after recent resolution of the disease.
Physiological response and secondary metabolites of three lavender genotypes under water deficit
Authors: Gorgini Shabankareh Hossein , Khorasaninejad Sarah , Soltanloo Hasan , Shariati Vahid
Published: September 2021

Lavandula genus is a considerable medicinal plant in pharmaceutical and cosmetics industries. Considering increasing threat of drought in the world, it is important to identify genotypes which can tolerate drought. It is also important to characterize quantity and quality of essential oils, and tolerance indicators of these genotypes against drought stress. Therefore, an experiment was conducted in Gorgan University of Agricultural Sciences and Natural Resources, Iran, during 2017 and 2018, to investigate these factors. It was a factorial experiment based on randomized complete block design with two treatments, three genotypes (Lavandula angustifolia cv. Hidcote, Lavandula angustifolia cv. Munstead, and Lavandula stricta), and four levels of drought stress (irrigation regimes) (I1: 100–90% (control), I2: 80–70%, I3: 60–50% and I4: 30–40% of field capacity) which was done with three repetitions. Drought increased amount of proline in leaves, antioxidant activity, activity of catalase, peroxidase, ascorbate peroxidase, and superoxide enzymes, malondialdehyde content, total flavonoids, total phenol, total sugar and essential oil percentage. The PCA analysis of different irrigation regimes showed that in the first component, the best traits are antioxidant enzymes CAT, SOD, APX, while in the second component, only the trait Catalase is the best trait. The results of PCA analysis in lavender genotypes showed that L. stricta exhibits the most affected physiological changes while trying to adjust to changes in the water status of the environment, under the imposed conditions and shows the highest resistance. But it reduced dry weight of aerial parts, relative water content of leaves, and efficacy of essential oil. Lavandula stricta genotype had the highest amount of essential oil, but the highest dry weight of the aerial parts and essential oil yield were related to L. angustifolia cv. Hidcote and L. angustifolia cv. Munstead genotypes. In all evaluated genotypes, with increasing drought stress, monoterpene compounds were decreased and sesquiterpene compounds were increased. Totally it was shown that drought effect on evaluated traits depends on genotype and nature of traits; this indicates that by choosing drought-tolerant genotypes in breeding programs, high quantity and quality of essential oil, as well as tolerance to drought stress can be achieved.
Author Correction: Non-Gaussian tail in the force distribution: a hallmark of correlated disorder in the host media of elastic objects
Authors: Sánchez Jazmín Aragón , Rumi Gonzalo , Maldonado Raúl Cortés , Bolecek Néstor René Cejas , Puig Joaquín , Pedrazzini Pablo , Nieva Gladys , Dolz Moira I. , Konczykowski Marcin , van der Beek Cornelis J. , Kolton Alejandro B. , Fasano Yanina
Published: September 2021

The original version of this Article contained an error in the Results section, where.
Dynamic one-shot target detection and classification using a pseudo-Siamese network and its application to Raman spectroscopy
Authors: Park Jae-Hyeon , Yu Hyeong-Geun , Park Dong-Jo , Nam Hyunwoo , Chang Dong Eui
Published: September 2021

We devise our network based on a pseudo-Siamese deep neural network (DNN). Thanks to the pseudo-Siamese DNN structure, our network detects and classifies untrained chemicals with only one shot without preprocessing or retraining.
Assembling of anisotropic plasmonic sheet-core-satellites for simultaneous ultrasensitive detection of MC-LR toxin
Authors: Zhang ZhiHang , Wang Jin
Published: September 2021

A plasmonic anisotropic sheet-core-satellite aptasensor for detecting MC-LR toxin.
A sensitive sensor based on molecularly imprinted polypyrrole on reduced graphene oxide modified glassy carbon electrode for nevirapine analysis
Authors: Hassan Pour Bayazid , Haghnazari Nahid , Keshavarzi Fatemeh , Ahmadi Elahe , Zarif Bahareh Rahimian
Published: September 2021

A molecularly imprinted polymer (MIP) sensor was offered for nevirapine (NVP) analysis based on the electropolymerization of pyrrole (Py) on electrochemically reduced graphene oxide (ErGO) immobilized on a glassy carbon electrode (GCE).
Highly selective and sensitive detection of arsenite ions(iii) using a novel tetraphenylimidazole-based probe
Authors: Song Rong , Ma Yeshuo , Bi Anyao , Feng Bin , Huang Liu , Huang Shuai , Huang Xueyan , Yin Deling , Chen Fei , Zeng Wenbin
Published: September 2021

We report a novel fluorescent probe (TBAB) based on functionalized tetraphenylimidazole for sensing and detecting arsenic ions in aqueous media with high sensitivity, selectivity, anti-interfering ability and ultralow detection limit.
A native mass spectrometry platform identifies HOP inhibitors that modulate the HSP90–HOP protein–protein interaction
Authors: Veale Clinton G. L. , Mateos-Jiménez Maria , Vaaltyn Michaelone C. , Müller Ronel , Makhubu Matodzi P. , Alhassan Mahama , de la Torre Beatriz G. , Albericio Fernando , Mackay C. Logan , Edkins Adrienne L. , Clarke David J.
Published: September 2021

We demonstrate the potential of native mass spectrometry for modelling Protein–Protein Interactions, leading to the identification of inhibitors of the HSP90–HOP PPI.
Multipole-moment effects in ion–molecule reactions at low temperatures: part I – ion-dipole enhancement of the rate coefficients of the He+ + NH3 and He+ + ND3 reactions at collisional energies Ecoll/kB near 0 K
Authors: Zhelyazkova Valentina , Martins Fernanda B. V. , Agner Josef A. , Schmutz Hansjürg , Merkt Frédéric
Published: September 2021

The energy dependence of the rates of the reactions between He+ and ammonia (NY3, Y = {H,D}), forming NY2+, Y and He as well as NY+, Y2 and He has been measured at low collision energies near 0 K.
Low-frequency vibrational spectroscopy: a new tool for revealing crystalline magnetic structures in iron phosphate crystals
Authors: Song Zihui , Liu Xudong , Ochani Anish , Shen Suling , Li Qiqi , Sun Yiwen , Ruggiero Michael T.
Published: September 2021

In this report, the strong-dependence of low-frequency (terahertz) vibrational dynamics on weak and long-range forces in crystals is leveraged to determine the bulk magnetic configuration of iron phosphate – a promising material for cathodes in lithium ion batteries.
The kinetics of metal soap crystallization in oil polymers
Authors: Hermans Joen , Zuidgeest Lonneke , Iedema Piet , Woutersen Sander , Keune Katrien
Published: September 2021

The kinetics of metal soap crystallization and the structures that form are highly dependent on polymer matrix properties.
Optimizing pulsed-laser ablation production of AlCl molecules for laser cooling
Authors: Lewis Taylor N. , Wang Chen , Daniel John R. , Dhital Madhav , Bardeen Christopher J. , Hemmerling Boerge
Published: September 2021

Laser ablation is used to generate AlCl using mixtures of Al with different chloride salts. AlCl absorption is monitored as a function of mixing ratio and the data is modelled by nonequilibrium atomic encounters followed by rapid cooling.
Transport properties of nitrile and carbonate solutions of [P66614][NTf2] ionic liquid, its thermal degradation and non-isothermal kinetics of decomposition
Authors: Arkhipova Ekaterina A. , Ivanov Anton S. , Reshetko Sergei S. , Aleshin Dmitry Yu. , Maslakov Konstantin I. , Kupreenko Stepan Yu. , Savilov Serguei V.
Published: September 2021

Transport properties and thermal destruction mechanism of [P66614][NTf2] ionic liquid.
Molecular engineering of organic-based agents for in situ bioimaging and phototherapeutics
Authors: Li Ke , Xu Shuai , Xiong Mengyi , Huan Shuang-Yan , Yuan Lin , Zhang Xiao-Bing
Published: September 2021

This tutorial review summarizes the recent advances of the in situ molecular immobilization strategies and the utilization of these strategies for in situ bioimaging and therapeutics.
Regulation of nitrogen configurations and content in 3D porous carbons for improved lithium storage
Authors: Chao Huixia , Zhu Yifan , Luo Xiangsheng , Zhang Chaoqun , Liu Jiale , Wang Weijiang , Qu Meiqing
Published: September 2021

The N-doping in carbon materials has been widely demonstrated as a viable means to produce superior lithium storage materials, while the precise regulation of nitrogen configurations as well as their content still remains a formidable challenge.
Enzyme-activated probes in optical imaging: a focus on atherosclerosis
Authors: Walter Edward R. H. , Cooper Saul M. , Boyle Joseph J. , Long Nicholas J.
Published: September 2021

This perspective provides an overview of the design requirements and fluorogenic mechanisms of enzyme-activatable probes in optical imaging, focusing particularly on detecting enzymatic targets overexpressed in vulnerable atherosclerotic plaque.
Macrocycle- and metal-centered reduction of metal tetraphenylporphyrins where the metal is copper(ii), nickel(ii) and iron(ii)
Authors: Nazarov Dmitry I. , Andronov Mikhail G. , Kuzmin Aleksey V. , Khasanov Salavat S. , Yudanova Evgeniya I. , Shestakov Alexander F. , Otsuka Akihiro , Yamochi Hideki , Kitagawa Hiroshi , Konarev Dmitri V.
Published: September 2021

Crystalline salts of metal tetraphenylporphyrins (M = Ni, Cu and Fe) are obtained in crystalline state and studied. Possibility of the doublet-quartet transition from {NiI(TPP2−)}−to {NiII(TPP·3−)}−is shown.
A series of organic hybrid polyoxovanadate clusters incorporating tris(hydroxymethyl)methane derivatives
Authors: Huang Li , Ouyang Congrui , Liu Xing , Zhou Jian , Zou Hua-hong , Yuan Hua , Wen Dou
Published: September 2021

This work offers the only example of a tetravanadyl cluster incorporating an amide-based H3tri derivative that comes from the amidation reaction of H3tri and acetic acid.
Application of ferrocene-bridged N-heterocyclic carbene stabilised bis-phosphinidenes in Sn(ii) complexation
Authors: Baierl Ramona , Kostenko Arseni , Hanusch Franziska , Inoue Shigeyoshi
Published: September 2021

Isolation of new bidentate NHCP ligands was achieved by reaction of a bis(dichlorophosphine) with a NHC and subsequent dichlorination. The NHCPs were used in synthesis of stannyliumylidenes, transmetalation, as well as Sn(ii) transfer reaction.
Three-dimensional tracking of nanoparticles by dual-color position retrieval in a double-core microstructured optical fiber
Authors: Jiang Shiqi , Förster Ronny , Lorenz Adrian , Schmidt Markus A.
Published: September 2021

We report a 3D tracking platform based on dual-color position retrieval in a double-core microstructured optical fiber allowing full 3D reconstruction of the trajectory of a diffusing nanoparticle in a water-filled fiber-integrated microchannel.
Effect of bulky 2,6-bis(spirocyclohexyl)-substituted piperidine rings in bis(hindered amino)trisulfide on thermal healability of polymethacrylate networks
Authors: Aiba Motohiro , Koizumi Take-aki , Okamoto Kazuaki , Yamanaka Motoshi , Futamura Michinari , Ishigaki Yuzo , Oda Mitsuo , Ooka Chihiro , Takahashi Akira , Otsuka Hideyuki
Published: September 2021

Bulky 2,6-bis(spirocyclohexyl)-substituted piperidine rings in bis(hindered amino)trisulfide affords low chain-transfer constant and thermal healability at moderate temperature.
Intestinal microbiome and metabolome analyses reveal metabolic disorders in the early stage of renal transplantation
Authors: Ma Chiyu , He Jingquan , Lai Liusheng , Chen Yumei , Xue Wen , Chen Jieping , Dai Weier , Tang Donge , Yan Qiang , Dai Yong
Published: September 2021

This study reveals the potential relationship between gut microbes and metabolic pathways in kidney transplant patients. The enrichedEnterococcusin transplant patients may be related to the accumulation of nephrotoxic molecules.
Hydrogen bonding interactions between arsenious acid and dithiothreitol/dithioerythritol at different pH values: a computational study with an explicit solvent model
Authors: Shen Jinyu , Wu Xiuxiu , Yu Jinsong , Yin Fengqin , Hao Liling , Lin Caixia , Zhu Lizhi , Luo Chunyan , Zhang Changzhe , Xu Fei
Published: September 2021

Solvents participate in the most stable complex formation between arsenious acid and DTT/DTE in their optimal pH ranges.
Study of the interaction of folic acid-modified gold nanorods and fibrinogen through microfluidics: implications for protein adsorption, incorporation and viability of cancer cells
Authors: Orellana Nacaroha , Palma Sujey , Torres Estefania , Cordero María Luisa , Vio Valentina , Ruso Juan M. , Juárez Josué , Topete Antonio , Araya Eyleen , Vasquez-Contreras Rodrigo , Kogan Marcelo J. , Hassan Natalia
Published: September 2021

Study of the protein corona formation by microfluidics onto functionalized gold nanorods. The results compared with bulk methods demonstrated that under dynamic conditions, the protein corona formation differs from that under static conditions.
Programmable, self-assembled DNA nanodevices for cellular programming and tissue engineering
Authors: Gangrade Ankit , Stephanopoulos Nicholas , Bhatia Dhiraj
Published: September 2021

DNA-based nanotechnology has evolved into an autonomous, highly innovative, and dynamic field of research at the nexus of supramolecular chemistry, nanotechnology, materials science, and biotechnology.
Cellulose nanofiber derived carbon aerogel with 3D multiscale pore architecture for high-performance supercapacitors
Authors: Chen Lumin , Yu Houyong , Li Ziheng , Chen Xiang , Zhou Wenlong
Published: September 2021

CNFA assembled supercapacitors exhibit excellent electrochemical performance and demonstrate the feasibility of the practical application.
Selenium-induced NiSe2@CuSe2 hierarchical heterostructure for efficient oxygen evolution reaction
Authors: Li Ting , Zhang Qing , Wang Xiao Hu , Luo Juan , Shen Li , Fu Hong Chuan , Gu Fei , Li Nian Bing , Luo Hong Qun
Published: September 2021

A three-dimensional flower-like NiSe2@CuSe2 hierarchical heterostructure is synthesized by chemical vapor deposition, achieving efficient electrocatalysis for the oxygen evolution reaction with abundant O2 bubbles released from the catalyst surface.
Formamide-derived “glue” for the hundred-gram scale synthesis of atomically dispersed iron–nitrogen–carbon electrocatalysts
Authors: Li Zongge , Ma Yan , Wang Yiyan , Liu Nianxi , Zhang Ying , Zhang Guoxin
Published: September 2021

Formamide-derived N-doped carbon was used as a “glue” for doping metal atoms on inexpensive carbon substrates for commercial Al–air battery applications.
Inversion symmetry broken in 2H phase vanadium-doped molybdenum disulfide
Authors: Jiang Hanjun , Zheng Lu , Wang Jing , Xu Manzhang , Gan Xuetao , Wang Xuewen , Huang Wei
Published: September 2021

Mono-/bi-layer V-doped MoS2 were synthesized via CVD growth. The second harmonic generation (SHG) response in bilayer 2H and 3R phase V-doped MoS2 indicated the broken inversion symmetry regardless of stacking order and layer numbers.
Iridium-catalyzed highly stereoselective deoxygenation of tertiary cycloalkanols: stereoelectronic insights and synthetic applications
Authors: Wang Tingting , Chen Yang , Chen Ning , Xu Jiaxi , Yang Zhanhui
Published: September 2021

The sterically large iridium hydride delivers its hydride to the carbocation from the sterically least hindered direction of attack.
Self-healable functional polymers based on Diels–Alder ‘click chemistry’ involving substituted furan and triazolinedione derivatives: a simple and very fast approach
Authors: Mondal Prantik , Jana Gourhari , Pal Tuhin Subhra , Chattaraj Pratim K. , Singha Nikhil K.
Published: September 2021

The synthesis of a functional healable polymethacrylate based on dynamic 2,5-disubstituted furan–TAD via DA-“click” conjugation is reported.
RAFT aqueous emulsion polymerization of methyl methacrylate: observation of unexpected constraints when employing a non-ionic steric stabilizer block
Authors: Chan Derek H. H. , Cockram Amy A. , Gibson Rebecca R. , Kynaston Emily L. , Lindsay Christopher , Taylor Philip , Armes Steven P.
Published: September 2021

Using a non-ionic steric stabilizer for the RAFT aqueous emulsion polymerization of methyl methacrylate leads to flocculated nanoparticles when targeting DPs > 100; there is no such constraint when employing an anionic stabilizer block.
Functional and protective hole hopping in metalloenzymes
Authors: Gray Harry B. , Winkler Jay R.
Published: September 2021

Hole hopping through tryptophan and tyrosine residues in metalloenzymes facilitates catalysis and prolongs survival.
Droplets on substrates with oscillating wettability
Authors: Grawitter Josua , Stark Holger
Published: September 2021

On substrates with oscillating wettability, a droplet deforms periodically and the liquid inside the droplet circulates on average. Our study includes uniform and nonuniform wettability profiles.
Correction: Twisted-graphene-like perylene diimide with dangling functional chromophores as tunable small-molecule acceptors in binary-blend active layers of organic photovoltaics
Authors: Lin Yu-Che , Chen Chung-Hao , She Nian-Zu , Juan Chien-Yao , Chang Bin , Li Meng-Hua , Wang Hao-Cheng , Cheng Hao-Wen , Yabushita Atsushi , Yang Yang , Wei Kung-Hwa
Published: September 2021

Correction for ‘Twisted-graphene-like perylene diimide with dangling functional chromophores as tunable small-molecule acceptors in binary-blend active layers of organic photovoltaics’ by Yu-Che Lin et al., J. Mater. Chem. A, 2021, DOI: 10.1039/d1ta05697b.
Speech Processing in Autism Spectrum Disorder: An Integrative Review of Auditory Neurophysiology Findings
Authors: Key Alexandra P. , D'Ambrose Slaboch Kathryn
Published: September 2021

Purpose

Investigations into the nature of communication disorders in autistic individuals increasingly evaluate neural responses to speech stimuli. This integrative review aimed to consolidate the available data related to speech and language processing across levels of stimulus complexity (from single speech sounds to sentences) and to relate it to the current theories of autism.

Method

An electronic database search identified peer-reviewed articles using event-related potentials or magnetoencephalography to investigate auditory processing from single speech sounds to sentences in autistic children and adults varying in language and cognitive abilities.

Results

Atypical neural responses in autistic persons became more prominent with increasing stimulus and task complexity. Compared with their typically developing peers, autistic individuals demonstrated mostly intact sensory responses to single speech sounds, diminished spontaneous attentional orienting to spoken stimuli, specific difficulties with categorical speech sound discrimination, and reduced processing of semantic content. Atypical neural responses were more often observed in younger autistic participants and in those with concomitant language disorders.

Conclusions

The observed differences in neural responses to speech stimuli suggest that communication difficulties in autistic individuals are more consistent with the reduced social interest than the auditory dysfunction explanation. Current limitations and future directions for research are also discussed.
Machine learning and microstructure design of polymer nanocomposites for energy storage application
Authors: Feng Yu , Tang Wenxin , Zhang Yue , Zhang Tiandong , Shang Yanan , Chi Qingguo , Chen Qingguo , Lei Qingquan
Published: September 2021

Film dielectric capacitors have been widely used in high‐power electronic equipment. The design of microstructure and the choice of fillers play an important role in nanocomposites' energy storage density. Machine learning methods can classify and summarise the limited data and then explore the promising composite structure. In this work, a dataset has been established, which contained a large amount of data on the maximum energy storage density of nanocomposites. Though using processed visual image information to express the internal information of composite, the prediction accuracy of the prediction models built by three machine learning algorithms increase from 84.1% to 91.9%, 80.9% to 68.9%, 70.6% to 81.6%, respectively. By calculating the branch weight in the random forest prediction model, the influence degree of different descriptors on the energy storage performance of nanocomposites is analysed. A total of 10 groups of composites with different structure and filler amount were prepared in the laboratory, which were used to verify the reliability of prediction models. Finally, the effective filler's structure is explored by three prediction models and some suggestions for the interface design of filler are given.
Heterogeneous face detection based on multi‐task cascaded convolutional neural network
Authors: Yang XianBen , Zhang Wei
Published: September 2021

Facial target detection is an important task in computer vision. Because heterogeneous face detection shows broad prospects, it has attracted extensive attention from the academic community. In recent years, with the rise of deep learning and its applications in computer vision, face detection technology has made great strides. This paper uses multi‐task cascaded convolutional neural network (MTCNN) for heterogeneous face feature detection. This algorithm makes full use of the advantages of image pyramid, boundary regression, fully convolutional attention networks and non‐maximum suppression. The main idea of this paper is to use candidate frame plus classifier for fast and efficient face detection. Specifically, the candidate window is generated by the proposal network (P‐Net), and the high‐precision candidate window is filtered and selected by the reduced network (R‐Net), and the final bounding box and facial key points are generated by the output network (O‐Net). In order to prove the effectiveness of this method in visible light, near‐infrared and sketch face recognition scenes, it was verified in the datasets of CUFS, CUFSF and CASIA NIR‐VIS 2.0. Experiments show that this method is effective for face images in heterogeneous face and is better than the latest algorithms.
From section to landscape(s): reconstructions of environmental and landscape changes for the past 8000 years around the site of Wakarida (Ethiopia) using chronostratigraphy
Authors: Blond Ninon , Jacob-Rousseau Nicolas , Bouchaud Charlène , Callot Yann
Published: September 2021

In Northern Tigray (Ethiopia), the combined presence in the valley bottoms of sedimentary fills several meters thick and of archaeological remains of human settlements (homes, camps) raises the question of the socio-environmental processes at the origin of these deposits and their interactions with human populations. However, in certain (national, legislative) contexts, it can be difficult to apply very advanced techniques or to perform a large number of analyses. This paper shows that a chronostratigraphic approach based on laser granulometry, loss on ignition and radiocarbon dating provides satisfactory answers to the main geoarchaeological questions. Our specific objective was to reconstruct the landscape and environmental changes in the region around the Wakarida archaeological site, based on the sedimentary deposits in the valley bottoms. These deposits are now cultivated by the inhabitants, thanks to the construction of agricultural terraces in the 20th century. Archaeological excavations unearthed an urban settlement at Wakarida which dates from the classical Aksumite (150–400/450 AD) and post-Aksumite (800/850 AD) periods, and traces of earlier archaeological occupations (pre- and proto-Aksumite periods, 800–50 BC) in the study area. These remains raise questions about the influence of societies on their environment. A method based on a combination of fieldwork, sedimentological analyses and dating was used to answer these questions. This chronostratigraphic study is partially based on the identification of chronological inversions, revealing ablation and depositional phases in the sedimentary cascades, which have to be taken into account to understand the evolution of the site. We identified several phases in the establishment of the present-day landscape around the Wakarida site. During the Northgrippian (Early Holocene), the valleys were progressively filled by low-energy alluvial and/or colluvial processes. During the Meghalayan (Middle Holocene), ablation processes alternated with depositions resulting from climatic processes and possible anthropogenic influences. From the 1st millennium BC, the impact of the population on its environment (deforestation) has resulted in chronological inversions in the deposits, particularly around the 14th and 17th centuries AD.
Sustainability assessment and environmental impacts of water supply systems: a case study in Tampa Bay water supply system
Authors: Yizhi Shen , Minrui Wei , Bowen Hou
Published: September 2021

Due to the accelerated industrial and urbanization development, climate change, and increasing populations and life quality expectations, the issue of drinking water shortage has raised much public awareness. The desalination system has been widely applied to accommodate the growing demand for clean water resources despite the continuous concerns about its relatively higher energy consumption and environmental footprints. This research conducted a case study in the Tampa Bay Regional Surface Water Treatment Plant and Tampa Bay Seawater Desalination Plant in Florida, U.S. It analysed the performance and environmental impacts of conventional and desalination water supply systems on three sides: energy consumption, carbon footprint, and solid waste. Potential negative effects of both water supply systems are generally associated with surface water ecology, groundwater aquifers, coastal environment, and marine organisms. Various environmental impact mitigation plans have been proposed to prevent or restore the detriments caused by carbon dioxide emissions, plant construction, and concentrated brine discharge. Due to the deficiency in freshwater resources, desalination technology is more promising through proper regulations and regional sustainable development.