bluuebunny/crossref_metadata_2025 huggingface dataset:
Identification and characterization of L- and D-lactate-inducible systems from Escherichia coli MG1655, Cupriavidus necator H16 and Pseudomonas species
Authors: Augustiniene Ernesta , Malys Naglis
Published: February 2022

Lactic acid is an important platform chemical used for the production of various compounds including polylactic acid (PLA). Optically pure L- and D-lactic acids are required to obtain high quality PLA. To advance the development and selection of microbial strains for improved production of lactic acid enantiomers, a high-throughput screening, dynamic pathway control, or real-time monitoring are often applied. Inducible gene expression systems and their application in the genetically encoded biosensors contribute to the development of these techniques and are important devices for the advancement of lactic acid biotechnology. Here, we identify and characterize eleven lactate-inducible systems from Escherichia coli, Cupriavidus necator, and Pseudomonas spp. The specificity and dynamics of these systems in response to L- and D-lactate, or structurally similar compounds are investigated. We demonstrate that the inducible systems EcLldR/PlldP and CnGntR/PH16_RS19190 respond only to the L-lactate, exhibiting approximately 19- and 24-fold induction, respectively. Despite neither of the examined bacteria possess the D-lactate-specific inducible system, the PaPdhR/PlldP and PfPdhR/PlldP are induced approximately 37- and 366-fold, respectively, by D-lactate and can be used for developing biosensor with improved specificity. The findings of this study provide an insight into understanding of L- and D-lactate-inducible systems that can be employed as sensing and tuneable devices in synthetic biology.
Long term influence of groundwater preservation policy on stubble burning and air pollution over North-West India
Authors: Kant Yogesh , Chauhan Prakash , Natwariya Aryan , Kannaujiya Suresh , Mitra Debashis
Published: February 2022

Stubble burning (SB) has been a major source of seasonal aerosol loading and pollution over northern India. The aftereffects of groundwater preservation act i.e., post 2010 era (2011–2020) has seen delay in crop harvesting thereby shifting the peak SB to May (Wheat SB) and to November (Paddy SB) by 8–10 and 10–12 days compared to pre-2010. Groundwater storage depletion rate of 29.2 mm yr−1 was observed over the region. Post 2010 era shows an increase of 1.4% in wheat SB and 21% in Paddy SB fires over Punjab and Haryana with 70% of PM2.5 air mass clusters (high probability > 0.8) advecting to the downwind regions leading to 23–26% increase in PM2.5 and 4–6% in aerosol loading over National Capital Region (NCR). Although the objective of water conservation policy was supposed to preserve the groundwater by delaying the paddy transplantation and sowing, on the contrary the implementation of this policy has seen groundwater storage after 2013 depleting at a rate of 29.2 mmyr−1 over these regions. Post policy implementation has led to shift and shrinking of harvest window with increased occurrences in SB fires which also increase associated particulate matter pollution over North India.
Uncertainty quantification for Bayesian active learning in rupture life prediction of ferritic steels
Authors: Mamun Osman , Taufique M. F. N. , Wenzlick Madison , Hawk Jeffrey , Devanathan Ram
Published: February 2022

Three probabilistic methodologies are developed for predicting the long-term creep rupture life of 9–12 wt%Cr ferritic-martensitic steels using their chemical and processing parameters. The framework developed in this research strives to simultaneously make efficient inference along with associated risk, i.e., the uncertainty of estimation. The study highlights the limitations of applying probabilistic machine learning to model creep life and provides suggestions as to how this might be alleviated to make an efficient and accurate model with the evaluation of epistemic uncertainty of each prediction. Based on extensive experimentation, Gaussian Process Regression yielded more accurate inference ($$Pearson\;correlation\;coefficent> 0.95$$

P
e
a
r
s
o
n

c
o
r
r
e
l
a
t
i
o
n

c
o
e
f
f
i
c
e
n
t
>
0.95

for the holdout test set) in addition to meaningful uncertainty estimate (i.e., coverage ranges from 94 to 98% for the test set) as compared to quantile regression and natural gradient boosting algorithm. Furthermore, the possibility of an active learning framework to iteratively explore the material space intelligently was demonstrated by simulating the experimental data collection process. This framework can be subsequently deployed to improve model performance or to explore new alloy domains with minimal experimental effort.
The prognostic significance of apical lymph node metastasis in patients with high-risk stage III colon cancer
Authors: Ishii Kenichi , Watanabe Jun , Goto Kouki , Suwa Yusuke , Nakagawa Kazuya , Suwa Hirokazu , Ozawa Mayumi , Ishibe Atsushi , Kunisaki Chikara , Endo Itaru
Published: February 2022

The effect of apical lymph node (APN) metastasis on the prognosis of colon cancer is unknown. The present study investigated the impact of APN metastasis on the prognosis of the patients with high-risk stage III colon cancer. This retrospective multi-institutional study included patients with pathological high-risk stage III colon cancer who underwent surgery between April 2009 and December 2014. Clinicopathological factors were examined by univariate and multivariate analyses to clarify independent risk factors for overall survival (OS) and relapse-free survival (RFS). A total of 185 patients were collected. The 5-year OS rates of patients with and without APN metastasis were 35.0% and 72.1%, respectively (p = 0.0014). The 5-year RFS rates of patients with and without APN metastasis was 16.2% and 57.2%, respectively (p = 0.0002). The rate of distant metastasis in patients with APN metastasis was significantly higher than that in patients without APN metastasis (68.8% vs. 36.7%, p = 0.012). The univariate analysis revealed that the differentiation, lymph node ratio, and APN metastasis were significantly associated with 5-year OS, and the preoperative CEA and CA19-9 levels and APN metastasis were significantly associated with 5-year RFS. The multivariate analysis showed that APN metastasis was an independent risk factor for 5-year OS and RFS. APN metastasis may be independently associated with the prognosis of patients with high-risk Stage III colon cancer.
Measurement precision enhancement of surface plasmon resonance based angular scanning detection using deep learning
Authors: Thadson Kitsada , Sasivimolkul Suvicha , Suvarnaphaet Phitsini , Visitsattapongse Sarinporn , Pechprasarn Suejit
Published: February 2022

Angular scanning-based surface plasmon resonance measurement has been utilized in label-free sensing applications. However, the measurement accuracy and precision of the surface plasmon resonance measurements rely on an accurate measurement of the plasmonic angle. Several methods have been proposed and reported in the literature to measure the plasmonic angle, including polynomial curve fitting, image processing, and image averaging. For intensity detection, the precision limit of the SPR is around 10–5 RIU to 10–6 RIU. Here, we propose a deep learning-based method to locate the plasmonic angle to enhance plasmonic angle detection without needing sophisticated post-processing, optical instrumentation, and polynomial curve fitting methods. The proposed deep learning has been developed based on a simple convolutional neural network architecture and trained using simulated reflectance spectra with shot noise and speckle noise added to generalize the training dataset. The proposed network has been validated in an experimental setup measuring air and nitrogen gas refractive indices at different concentrations. The measurement precision recovered from the experimental reflectance images is 4.23 × 10–6 RIU for the proposed artificial intelligence-based method compared to 7.03 × 10–6 RIU for the cubic polynomial curve fitting and 5.59 × 10–6 RIU for 2-dimensional contour fitting using Horner's method.
Cooling-induced reactivation of distant faults during long-term geothermal energy production in hot sedimentary aquifers
Authors: Kivi Iman Rahimzadeh , Pujades Estanislao , Rutqvist Jonny , Vilarrasa Víctor
Published: February 2022

Deep geothermal energy (DGE) represents an opportunity for a sustainable and carbon-free energy supply. One of the main concerns of DGE is induced seismicity that may produce damaging earthquakes, challenging its widespread exploitation. It is widely believed that the seismicity risk can be controlled by using doublet systems circulating water to minimize the injection-induced pressure changes. However, cold water reinjection may also give rise to thermal stresses within and beyond the cooled region, whose potential impacts on fault reactivation are less well understood. Here, we investigate by coupled thermo-hydro-mechanical modeling the processes that may lead to fault reactivation in a hot sedimentary aquifer (HSA) in which water is circulated through a doublet. We show that thermal stresses are transmitted much ahead of the cooled region and are likely to destabilize faults located far away from the doublet. Meanwhile, the fault permeability mainly controls the fault reactivation timing, which entails the importance of employing appropriate characterization methods. This investigation is crucial for understanding the mechanisms controlling induced seismicity associated with DGE in a HSA and allows the success of future DGE projects.
Effect of silver nanoparticles on gene transcription of land snail Helix aspersa
Authors: Turki Faten , Ben Younes Ridha , Sakly Mohsen , Ben Rhouma Khemais , Martinez-Guitarte José-Luis , Amara Salem
Published: February 2022

Silver nanoparticles (Ag-NPs) are extremely useful in a diverse range of consumer goods. However, their impact on the environment is still under research, especially regarding the mechanisms involved in their effect. Aiming to provide some insight, the present work analyzes the transcriptional activity of six genes (Hsp83, Hsp17.2, Hsp19.8, SOD Cu–Zn, Mn-SOD, and BPI) in the terrestrial snail Helix aspersa in the presence of different concentrations of Ag-NPs. The animals were exposed for seven days to Lactuca sativa soaked for one hour in different concentrations of Ag-NPs (20, 50, 100 mg/L). The results revealed that the highest concentration tested of Ag-NPs (100 mg/L) led to a statistically significant induction of the Hsp83 and BPI expression in the digestive gland compared to the control group. However, a trend to upregulation with no statistical significance was observed for all the genes in the digestive gland and the foot, while in the hemolymph, the trend was to downregulation. Ag-NPs affected the stress response and immunity under the tested conditions, although the impact was weak. It is necessary to explore longer exposure times to confirm that the effect can be maintained and impact on health. Our results highlight the usefulness of the terrestrial snail Helix aspersa as a bioindicator organism for silver nanoparticle pollution biomonitoring and, in particular, the use of molecular biomarkers of pollutant effect as candidates to be included in a multi-biomarker strategy.
Association between birth weight and neurodevelopmental disorders assessed using the Korean National Health Insurance Service claims data
Authors: Song In Gyu , Kim Han-Suk , Cho Yoon-Min , Lim You-na , Moon Duk-Soo , Shin Seung Han , Kim Ee-Kyung , Park Joonsik , Shin Jeong Eun , Han Jungho , Eun Ho Seon
Published: February 2022

The risk of neurodevelopmental disorders in low birth weight (LBW) infants has gained recognition but remains debatable. We investigated the risk of attention-deficit/hyperactivity disorder (ADHD) and autism spectrum disorder (ASD) in school-aged children according to their birth weight. We conducted a retrospective cohort study using the Korean National Health Insurance claims data of 2,143,652 children who were born between 2008 and 2012. Gestational age of infants was not available; thus, outcomes were not adjusted with it. Not only infants with birth weights of < 1.5 kg, but also 2.0–2.4 kg and 1.5–1.9 kg were associated with having ADHD; odds ratio (OR), 1.41 (95% confidence interval [CI] 1.33–1.50), and 1.49 (95% CI 1.33–1.66), respectively. The OR in infants with birth weights of 2.0–2.4 kg and 1.5–1.9 kg was 1.91 (95% CI 1.79–2.05) and 3.25 (95% CI 2.95–3.59), respectively, indicating increased odds of having ASD. Subgroup analysis for children without perinatal diseases showed similar results. In this national cohort, infants with birth weights of < 2.5 kg were associated with ADHD and ASD, regardless of perinatal history. Children born with LBW need detailed clinical follow-up.
Optical coherence tomography and visual evoked potentials in evaluation of optic chiasm decompression
Authors: Poczos Pavel , Česák Tomáš , Jirásková Naďa , Macháčková Markéta , Čelakovský Petr , Adamkov Jaroslav , Gabalec Filip , Soukup Jiří , Kremláček Jan
Published: February 2022

Chiasmal compression is a known cause of visual impairment, often leading to surgical decompression of the optic chiasm (OC). A prospective study was held at University Hospital in Hradec Králové to explore sensitivity of optical coherence tomography (OCT) and visual evoked potentials (VEPs) to OC compression and eventual changes after a decompression. 16 patients with OC compression, caused by different sellar pathologies, were included. The main inclusion criterion was the indication for decompressive surgery. Visual acuity (VA), visual field (VF), retinal nerve fibre layer (RNFL) and ganglion cell layer (GCL) thickness, and peak time and amplitude of pattern-reversal (P-VEPs) and motion-onset VEPs (M-VEPs) were measured pre- and postoperatively. The degree of OC compression was determined on preoperative magnetic resonance imaging. For M-VEPs, there was a significant postoperative shortening of the peak time (N160) (p < 0.05). P100 peak time and its amplitude did not change significantly. The M-VEPs N160 amplitude showed a close relationship to the VF improvement. Thinner preoperative RNFL does not present a statistically important limiting factor for better functional outcomes. The morphological status of the sellar region should be taken into consideration when one evaluates the chiasmal syndrome. M-VEPs enable detection of functional changes in the visual pathway better than P-VEPs.
A graphical LASSO analysis of global quality of life, sub scales of the EORTC QLQ-C30 instrument and depression in early breast cancer
Authors: Poikonen-Saksela Paula , Kolokotroni Eleni , Vehmanen Leena , Mattson Johanna , Stamatakos Georgios , Huovinen Riikka , Kellokumpu-Lehtinen Pirkko-Liisa , Blomqvist Carl , Saarto Tiina
Published: February 2022

We aimed to (a) investigate the interplay between depression, symptoms and level of functioning, and (b) understand the paths through which they influence health related quality of life (QOL) during the first year of rehabilitation period of early breast cancer. A network analysis method was used. The population consisted of 487 women aged 35–68 years, who had recently completed adjuvant chemotherapy or started endocrine therapy for early breast cancer. At baseline and at the first year from randomization QOL, symptomatology and functioning by the EORTC QLQ-C30 and BR-23 questionnaires, and depression by the Finnish version of Beck's 13-item depression scale, were collected. The multivariate interplay between the related scales was analysed via regularized partial correlation networks (graphical LASSO). The median global quality of life (gQoL) at baseline was 69.9 ± 19.0 (16.7–100) and improved to 74.9 ± 19.0 (0–100) after 1 year. Scales related to mental health (emotional functioning, cognitive functioning, depression, insomnia, body image, future perspective) were clustered together at both time points. Fatigue was mediated through a different route, having the strongest connection with physical functioning and no direct connection with depression. Multiple paths existed connecting symptoms and functioning types with gQoL. Factors with the strongest connections to gQoL included: social functioning, depression and fatigue at baseline; emotional functioning and fatigue at month 12. Overall, the most important nodes were depression, gQoL and fatigue. The graphical LASSO network analysis revealed that scales related to fatigue and emotional health had the strongest associations to the EORTC QLQ-C30 gQoL score. When we plan interventions for patients with impaired QOL it is important to consider both psychological support and interventions that improve fatigue and physical function like exercise.

Trial registration: http://www.clinicaltrials.gov/ (identifier number NCT00639210).
Adaptive deep learning-based neighborhood search method for point cloud
Authors: Xiang Qian , He Yuntao , Wen Donghai
Published: February 2022

Point cloud processing is a highly challenging task in 3D vision because it is unstructured and unordered. Recently, deep learning has been proven to be quite successful in point cloud recognition, registration, segmentation, etc. Neighborhood search operation is an important component of point cloud deep learning models, and directly affects the performance of the model. In this paper, we propose a learnable neighborhood search method. This method adaptively chooses an appropriate search method based on the characteristics of each point, thus avoiding the disadvantage of selecting the search method manually. We validate the proposed methods on ModelNet40 dataset and ShapeNetPart dataset, and all the chosen models achieved a performance improvement with a maximum improvement of 1.1%. The proposed method is a plug-and-play technique and can be easily integrated into existing methods.
Hemangiosarcoma cells induce M2 polarization and PD-L1 expression in macrophages
Authors: Gulay Kevin Christian M. , Aoshima Keisuke , Maekawa Naoya , Suzuki Tamami , Konnai Satoru , Kobayashi Atsushi , Kimura Takashi
Published: February 2022

Hemangiosarcoma (HSA) is a malignant tumor derived from endothelial cells. Tumor-associated macrophages are one of the major components of tumor microenvironment and crucial for cancer development. The presence and function of macrophages in HSA have not been studied because there is no syngeneic model for HSA. In this study, we evaluated two mouse HSA cell lines and one immortalized mouse endothelial cell line for their usefulness as syngeneic models for canine HSA. Our results showed that the ISOS-1 cell line developed tumors with similar morphology to canine HSA. ISOS-1 cells highly expressed KDM2B and had similar KDM2B target expression patterns with canine HSA. Moreover, we determined that in both ISOS-1 and canine HSA tumors, macrophages were present as a major constituent of the tumor microenvironment. These macrophages were positive for CD204, an M2 macrophage marker, and express PD-L1, an immune checkpoint molecule. Canine HSA with macrophages expressing PD-L1 had a smaller number of T-cells in tumor tissues than tumors with PD-L1 negative macrophages. ISOS-1-conditioned medium could induce M2 polarization and PD-L1 expression in RAW264.7 mouse macrophage cell line and mouse peritoneal macrophages. These results show that ISOS-1 can be used as a syngenic model for canine HSA and suggest that macrophages play an important role in immune evasion in HSA. Using the syngeneic mouse model for canine HSA, we can further study the role of immune cells in the pathology of HSA.
Impacts of short-term tillage and crop residue incorporation managements on soil microbial community in a double-cropping rice field
Authors: Tang Haiming , Li Chao , Cheng Kaikai , Wen Li , Shi Lihong , Li Weiyan , Xiao Xiaoping
Published: February 2022

Soil microbial community were usually reconsidered as a sensitive indicator in soil quality and soil environment change of paddy field. However, the effects of different tillage and crop residue incorporation managements on soil bacterial community under the double-cropping rice cropping system were still need to further investigated. Therefore, the impacts of different tillage and crop residue incorporation managements on soil bacterial community under the double-cropping rice cropping system in southern of China were studied by using phospholipid fatty acids (PLFAs) profile method in the present paper. The experiment included four different tillage treatments: rotary tillage without crop residue input as a control (RTO), no-tillage with crop residue retention (NT), rotary tillage with crop residue incorporation (RT), and conventional tillage with crop residue incorporation (CT). Compared with RTO treatment, grain yield of rice with NT, RT and CT treatments increased by 1.21%, 3.13% and 6.40%, respectively. This results showed that soil aC15:0, C16:0, iC17:0, C19:0c9, 10 fatty acids with CT and RT treatments were higher than that of RTO treatment, while soil C16:1ω6c and C18:1ω9t fatty acids with NT treatment were higher than that of RTO treatment, respectively. Soil G+ and G− bacteria PLFAs contents with CT treatment were higher than that of NT, RT and RTO treatments, while the value of soil G+/G− bacteria PLFAs with NT treatment were higher than that of CT, RT and RTO treatments. This results indicated that Richness and McIntosh indices with CT treatment were significantly higher than that of RTO treatment. Principal component analysis (PCA) results showed that the first and second principal components (PC1 and PC2) were explained 93.2% of total variance with all tillage treatments. Except C12:0, C14:0 2OH and C18:2ω6, all unsaturated and cyclopropyl PLFAs contents were belong to PC1. PC1 and PC2 were explained 88.4% of total variance with all tillage treatments. There had significantly positive correlation between soil Richness, Shannon indices and soil PLFAs, G+ bacteria, G− bacteria, fungi contents. As a result, it were benefit practices for increasing soil bacterial community structure in the double-cropping rice field of southern China by combined application of rotary, conventional tillage with crop residue incorporation managements.
Trigonal multivalent polonium monolayers with intrinsic quantum spin Hall effects
Authors: Bao Hairui , Zhao Bao , Zhang Jiayong , Xue Yang , Huan Hao , Gao Guanyi , Yang Zhongqin
Published: February 2022

Two-dimensional (2D) topological insulators, a type of the extraordinary quantum electronic states, have attracted considerable interest due to their unique electronic properties and promising potential applications. Recently, the successful fabrication of 2D Te monolayers (i.e. tellurene) in experiments (Zhu et al., Phys Rev Lett 119:106101, 2017) has promoted researches on the group-VI monolayer materials. With first-principles calculations and tight-binding (TB) method, we investigate the structures and electronic states of 2D polonium (poloniumene), in which Po is a congener of Te. The poloniumene is found to have the tendency of forming a three-atomic-layer 1 T-MoS2-like structure (called trigonal poloniumene), namely, the central-layer Po atoms behave metal-like, while the two-outer-layer Po atoms are semiconductor-like. This unique multivalent behavior of the Po atoms is conducive to the structural stability of the monolayer, which is found to be an intrinsic quantum spin Hall insulator with a large band gap. The nontrivial topology originates from the $$p_{x,y} - p_{z}$$

p

x
,
y

-

p
z

band inversion, which can be understood based on a built TB model. The poloniumene with different congener elements doped is also explored. Our results provide a thorough understanding of structures and electronic states of 2D polonium-related materials.
Effectiveness of alternative semester break schedules on reducing COVID-19 incidence on college campuses
Authors: Lehnig Chris L. , Oren Eyal , Vaidya Naveen K.
Published: February 2022

Despite COVID-19 vaccination programs, the threat of new SARS-CoV-2 strains and continuing pockets of transmission persists. While many U.S. universities replaced their traditional nine-day spring 2021 break with multiple breaks of shorter duration, the effects these schedules have on reducing COVID-19 incidence remains unclear. The main objective of this study is to quantify the impact of alternative break schedules on cumulative COVID-19 incidence on university campuses. Using student mobility data and Monte Carlo simulations of returning infectious student size, we developed a compartmental susceptible-exposed-infectious-asymptomatic-recovered (SEIAR) model to simulate transmission dynamics among university students. As a case study, four alternative spring break schedules were derived from a sample of universities and evaluated. Across alternative multi-break schedules, the median percent reduction of total semester COVID-19 incidence, relative to a traditional nine-day break, ranged from 2 to 4% (for 2% travel destination prevalence) and 8–16% (for 10% travel destination prevalence). The maximum percent reduction from an alternate break schedule was estimated to be 37.6%. Simulation results show that adjusting academic calendars to limit student travel can reduce disease burden. Insights gleaned from our simulations could inform policies regarding appropriate planning of schedules for upcoming semesters upon returning to in-person teaching modalities.
Surveillance and genetic data support the introduction and establishment of Aedes albopictus in Iowa, USA
Authors: Hall David R. , Tokarz Ryan E. , Field Eleanor N. , Smith Ryan C.
Published: February 2022

Aedes albopictus is a competent vector of several arboviruses that has spread throughout the United States over the last three decades. With the emergence of Zika virus in the Americas in 2015–2016 and an increased need to understand the current distributions of Ae. albopictus in the US, we initiated surveillance efforts to determine the abundance of invasive Aedes species in Iowa. Here, we describe surveillance efforts from 2016 to 2020 in which we detect stable and persistent populations of Aedes albopictus in three Iowa counties. Based on temporal patterns in abundance and genetic analysis of mitochondrial DNA haplotypes between years, our data support that Ae. albopictus are overwintering and have likely become established in the state. The localization of Ae. albopictus predominantly in areas of urbanization, and noticeable absence in rural areas, suggests that these ecological factors may contribute to overwintering success. Together, these data document the establishment of Ae. albopictus in Iowa and their expansion into the Upper Midwest, where freezing winter temperatures were previously believed to limit their spread. With impending climate change, our study provides evidence for the further expansion of Ae. albopictus into temperate regions of the United States resulting in increased risks for vector-borne disease transmission.
Dynamical and moist thermodynamical processes associated with Western Ghats rainfall decadal variability
Authors: Halder Subrota , Parekh Anant , Chowdary Jasti S. , Gnanaseelan C.
Published: February 2022

The Western Ghats (WG) is a vast montane forest ecosystem known for its biodiversity and endemism. The decadal variability of WG summer monsoon rainfall is higher than most of the other regions of India. Spectrum and wavelet analysis of century-long rainfall observation confirm significant decadal variability (at 90% confidence level) in WG rainfall, with amplification of magnitude (about 1.5–2 times) in the recent years compared to the previous half-century. Correlation analysis of WG rainfall with Indian (Pacific) Ocean sea surface temperature (SST) shows a significant relationship during 1901–1942 (1943–1977 and 1978–2010). The analysis associated with decadal rainfall variability reveals the dominance of dynamical processes during 1901–1942 and moist thermodynamical processes during 1943–1977 and 1978–2010. The study concludes that decadal variability of WG rainfall is robust and the forcing mechanisms are essentially maintained by the Indian and Pacific Oceans variability, adding value in developing decadal prediction systems and may also contribute towards understanding the evolution of WG ecosystem.
An extended motif in the SARS-CoV-2 spike modulates binding and release of host coatomer in retrograde trafficking
Authors: Dey Debajit , Singh Suruchi , Khan Saif , Martin Matthew , Schnicker Nicholas J. , Gakhar Lokesh , Pierce Brian G. , Hasan S. Saif
Published: February 2022

β-Coronaviruses such as SARS-CoV-2 hijack coatomer protein-I (COPI) for spike protein retrograde trafficking to the progeny assembly site in endoplasmic reticulum-Golgi intermediate compartment (ERGIC). However, limited residue-level details are available into how the spike interacts with COPI. Here we identify an extended COPI binding motif in the spike that encompasses the canonical K-x-H dibasic sequence. This motif demonstrates selectivity for αCOPI subunit. Guided by an in silico analysis of dibasic motifs in the human proteome, we employ mutagenesis and binding assays to show that the spike motif terminal residues are critical modulators of complex dissociation, which is essential for spike release in ERGIC. αCOPI residues critical for spike motif binding are elucidated by mutagenesis and crystallography and found to be conserved in the zoonotic reservoirs, bats, pangolins, camels, and in humans. Collectively, our investigation on the spike motif identifies key COPI binding determinants with implications for retrograde trafficking.
Along the road to crystal structure prediction (CSP) of pharmaceutical-like molecules
Authors: Dudek Marta K. , Drużbicki Kacper
Published: February 2022

In this Highlight the most important approaches in CSP to tackle molecular flexibility are characterized. Their successful use for drug-like molecules emphasizes the maturity of zeroth order CSP, while limitations indicate places for improvement.
One-step fabrication of nitrogen-doped laser-induced graphene derived from melamine/polyimide for enhanced flexible supercapacitors
Authors: Han Shuai , Liu Cui , Li Nian , Zhang Shudong , Song Yanping , Chen Liqing , Xi Min , Yu Xinling , Wang Wenbo , Kong Mingguang , Wang Zhenyang
Published: February 2022

Nitrogen-doped laser-induced graphene electrodes were fabricated by one-stepin situCO2laser pyrolysis, exhibiting superior electrochemical performance for flexible supercapacitor applications.
On relaxation and vibrational dynamics in the thermodynamic states of a chiral smectogenic glass-former
Authors: Drzewicz Anna , Jasiurkowska-Delaporte Małgorzata , Juszyńska-Gałązka Ewa , Deptuch Aleksandra , Gałązka Mirosław , Zając Wojciech , Drzewiński Witold
Published: February 2022

The complex relaxation dynamics in the identified thermodynamic states of a chiral smectogenic glass-former was studied.
Exploring the permeability of covid-19 drugs within the cellular membrane: a molecular dynamics simulation study
Authors: Ghaed-Sharaf Tahereh , Omidvar Akbar
Published: February 2022

The diffusion of drugs into the cellular membrane is an important step in the drug delivery systems.
Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening
Authors: Chen Ke , Kunkel Christian , Reuter Karsten , Margraf Johannes T.
Published: February 2022

Reorganization energies of flexible molecules pose a challenge for machine learning (ML) models. Combining them with semiempirical electronic structure methods helps, but the benefit for virtual screening is surprisingly small.
CNT-based bifacial perovskite solar cells toward highly efficient 4-terminal tandem photovoltaics
Authors: Zhang Chunyang , Chen Min , Fu Fan , Zhu Hongwei , Feurer Thomas , Tian Wenming , Zhu Chao , Zhou Ke , Jin Shengye , Zakeeruddin Shaik Mohammed , Tiwari Ayodhya N. , Padture Nitin P. , Grätzel Michael , Shi Yantao
Published: February 2022

We describe highly efficient and stable bifacial perovskite solar cells incorporating carbon nanotube network films as a back contact enabling perovskite/CIS 4-terminal tandem solar cells to reach apower conversion efficiency of over 27%.
Newly synthesized series of oxoindole–oxadiazole conjugates as potential anti-SARS-CoV-2 agents:in silicoandin vitrostudies
Authors: El-Masry Rana M. , Al-Karmalawy Ahmed A. , Alnajjar Radwan , Mahmoud Sara H. , Mostafa Ahmed , Kadry Hanan H. , Abou-Seri Sahar M. , Taher Azza T.
Published: February 2022

The pharmacophoric features of the novel series of 1,3,4-oxadiazole–oxoindole conjugates (IVa–g) as potential anti-SARS-CoV-2 agents based on the reported Mproinhibitor (Ia) are presented.
Surface engineering of gadolinium oxide nanoseeds with nitrogen-doped carbon quantum dots: an efficient nanocomposite for precise detection of antibiotic drug clioquinol
Authors: Devi Ramadhass Keerthika , Ganesan Muthusankar , Chen Tse-Wei , Chen Shen-Ming , Liu Xiaoheng , Ali M. Ajmal , Almutairi Saeedah M. , Sethupathi Murugan
Published: February 2022

Nitrogen-doped carbon quantum dot decorated gadolinium oxide nanoseeds as an electrode modifier for the sensitive electrochemical detection of the antibiotic drug clioquinol in urine samples.
Controllable synthesis of Na, K-based titanium oxide nanoribbons as functional electrodes for supercapacitors and separation of aqueous ions
Authors: Zhang Hao , Zhang Fang , Li Aiyang , Zhao Bin , Li Danni , Liu Yifei , Yang Yang , Li Fangzhou , Liu Rui , Wei Yuquan
Published: February 2022

By facile controllable preparation, as-synthesized NTO and KTO exhibit remarkable electrochemical behavior for the applications of supercapacitors and capacitive deionization.
Targeted delivery of capecitabine to colon cancer cells using nano polymeric micelles based on beta cyclodextrin
Authors: Ameli Hossein , Alizadeh Nina
Published: February 2022

Nano polymeric micelles (nano PMs) help to increase accessibility to tumor sites, decrease side effects and allow controlled drug dissemination over a long period of time.
Facile synthesis of peanut-like Sn-doped silica nano-adsorbent for affinity separation of proteins
Authors: Gao Mochou , Liu Qin , Xue Yuanyuan , Li Bao , Liu Xingchi , Shi Zhenzhu , Liu Nan , Zou Xueyan
Published: February 2022

Peanut-like Sn-doped hollow silica adsorbent is prepared in a facile method, which exhibits a specific adsorption, a high binding capacity , good recycle performance and high recovery to the GST-tagged proteins.
Insights into the effect of distal histidine and water hydrogen bonding on NO ligation to ferrous and ferric heme: a DFT study
Authors: Fateminasab Fatemeh , Lande Aurelien de la , Omidyan Reza
Published: February 2022

The effect of distal histidine on ligation of NO to ferrous and ferric-heme, has been investigated with the high-level density functional theoretical (DFT) method.
Electrochemical surface reconstructed Ptx(x=2,3)Si/PtSi/p-Si photocathodes for achieving high efficiency in photoelectrochemical H2 generation
Authors: Zhang Haoyue , She Guangwei , Xu Jing , Li Shengyang , Liu Yun , Luo Jun , Shi Wensheng
Published: February 2022

ESR converted the PtSi to Ptx(x=2,3)Si with high electrocatalytic activity for HER. Combined with the high Schottky barrier caused by DS, the Ptx(x=2,3)Si/PtSi/p-Si exhibited excellent PEC H2 generation performance, achieving ABPE as high as 5.8%.
Superaerophobic/superhydrophilic surfaces as advanced electrocatalysts for the hydrogen evolution reaction: a comprehensive review
Authors: Andaveh R. , Barati Darband Gh. , Maleki M. , Sabour Rouhaghdam A.
Published: February 2022

In this review, the application of superaerophobic/superhydrophilic nanostructured surfaces as efficient and durable electrocatalysts for hydrogen production form electrochemical water splitting have been reviewed and discussed.
Ultrahigh reversible lithium storage of hierarchical porous Co–Mo oxides via graphene encapsulation and hydrothermal S-doping
Authors: Chen Jiatao , Zhu Kongjun , Liang Penghua , Wu Meng , Rao Yu , Zheng Hongjuan , Liu Jinsong , Yan Kang , Wang Jing
Published: February 2022

The construction of a hierarchical porous structure and novel hydrothermal S-doping enable MOF-derived Co–Mo oxides to exhibit ultrahigh reversible lithium storage.
Conductive biocomposite hydrogels with multiple biophysical cues regulate schwann cell behaviors
Authors: Zhao Yahong , Liu Jina , Gao Yisheng , Xu Zhixin , Dai Chaolun , Li Guicai , Sun Cheng , Yang Yumin , Zhang Kunyu
Published: February 2022

Soft substrates play a more critical role in Schwann cell survival, proliferation, spreading, and gene expression of neurotrophic factors, while the increased conductivity may also be beneficial to Schwann cell functional behaviors.
Iridium-catalyzed asymmetric double allylic alkylation of azlactone: efficient access to chiral α-amino acid derivatives
Authors: Cheng Xiang , Shen Chong , Dong Xiu-Qin , Wang Chun-Jiang
Published: February 2022

An unprecedented Ir-catalyzed enantioselective double allylic alkylation of less bulky cyclic imine glycinate (azlactone) was rationally designed and developed, providing facile access to a series of bisallylated chiral amino acid derivatives.
Isomer dynamics of the [Au6(NHC-S)4]2+ nanocluster
Authors: Sabooni Asre Hazer Maryam , Malola Sami , Häkkinen Hannu
Published: February 2022

The use of metal nanoclusters is strongly reliant on their size and configuration; hence, studying the potential isomers of a cluster is extremely beneficial in understanding their performance.
Correction: Recent advances in fluorescent probes for lipid droplets
Authors: Zhao Yanyan , Shi Wen , Li Xiaohua , Ma Huimin
Published: February 2022

Correction for ‘Recent advances in fluorescent probes for lipid droplets’ by Yanyan Zhao et al., Chem. Commun., 2022, 58, 1495–1509, DOI: 10.1039/D1CC05717K.
Optimization of the thermochemical properties of the norbornadiene/quadricyclane photochromic couple for solar energy storage using nanoparticles
Authors: Hillers-Bendtsen Andreas Erbs , Kjeldal Frederik Ørsted , Høyer Nicolai Machholdt , Mikkelsen Kurt V.
Published: February 2022

Norbornadiene/quadricyclane photochromic couple and nanoparticles for solar energy storage.
Room temperature Z-selective hydrogenation of alkynes by hemilabile and non-innocent (NNN)Co(ii) catalysts
Authors: Sharma Dipesh M. , Gouda Chandrakant , Gonnade Rajesh G. , Punji Benudhar
Published: February 2022

Room temperature chemo- and stereoselective hydrogenation of alkynes is described using a well-defined and phosphine-free hemilabile cobalt catalyst.
Spray drying-assisted construction of hierarchically porous ZIF-8 for controlled release of doxorubicin
Authors: Wei Yan , Chang Miao , Liu Jingran , Wang Ni , Wang Jie-Xin
Published: February 2022

Hierarchically porous ZIF-8 (HP-ZIF-8) and DOX@HP-ZIF-8 were efficiently fabricated by spray drying. DOX@HP-ZIF-8 exhibits ultrahigh loading and encapsulation efficiency, and the release system is pH-triggered and controlled by the mesopore size.
Assessing Barriers to Graduate School Admission for Applicants From Underrepresented Populations in a Master's Level Speech-Language Pathology Program
Authors: Kovacs Thomas
Published: February 2022

Purpose:

A retrospective review of speech-language pathology graduate school applications was conducted to identify ways in which the application process may act as barriers to admission for three populations of underrepresented students: students who are Black, Indigenous, and people of color; first-generation college students; and students with low socioeconomic status.

Method:

Graduate school applications were analyzed to identify application components that act as barriers to admission. The data set included application data from one program that uses composite cutoff scores and demographics in admissions decisions. Quantitative methods were used to probe for evidence of three types of barriers: barriers to application, group differences, and differential predictive validity. Applicants from underrepresented populations were compared to applicants from overrepresented populations.

Results:

Applicants from underrepresented populations were more likely to submit late or incomplete applications. Group differences were found for grade point averages (GPAs) and Graduate Records Examination (GRE) percentiles, but not for letters of recommendation or personal statements. All application components made significant contributions to decisions about initial application results. Differential predictive validity was found in the analysis of initial application results. For letters of recommendation, GPAs, and personal statements, group-specific regression lines with the same slopes were found for applicants from underrepresented populations and applicants from overrepresented populations. For GRE percentiles, group-specific regression lines had different slopes.

Conclusions:

This barrier assessment found quantitative evidence of several barriers to admission for applicants from underrepresented populations. These barriers help perpetuate the lack of diversity in the profession. Actionable steps to mitigate barriers are proposed.

Supplemental Material:

https://doi.org/10.23641/asha.19119515
MUSE spectroscopy of the ULX NGC 1313 X-1: A shock-ionised bubble, an X-ray photoionised nebula, and two supernova remnants
Authors: Gúrpide A. , Parra M. , Godet O. , Contini T. , Olive J.-F.
Published: February 2022

Context. The presence of large ionised gaseous nebulae found around some ultraluminous X-ray sources (ULXs) provides the means to assess the mechanical and radiative feedback of the central source, and hence constrain the efficiency and impact on the surroundings of the super-Eddington regime powering most of these sources. NGC 1313 X–1 is an archetypal ULX, reported to be surrounded by abnormally high [O I]λ6300/Hα > 0.1 ratios, and for which high-resolution spectroscopy in X-rays has hinted at the presence of powerful outflows.

Aims. We report observations taken with the integral field unit Multi-Unit Spectroscopic Explorer (MUSE) mounted at the Very Large Telescope of NGC 1313 X–1 in order to confirm the presence of a nebula inflated by the winds, investigate its main sources of ionisation and estimate the mechanical output of the source.

Methods. We investigated the morphology, kinematics, and sources of ionisation of the bubble through the study of the main nebular lines. We compared the main line ratios with spatially resolved Baldwin–Phillips–Terlevich diagrams and with the prediction from radiative shock libraries, which allows us to differentiate regions excited by shocks from those excited by extreme ultraviolet and X-ray radiation.

Results. We detect a bubble of 452 × 266 pc in size, roughly centred around the ULX, which shows clear evidence of shock ionisation in the outer edges. We estimate shock velocities to be in the ≈160 − 180 km s−1 range based on the line ratios. This suggests that an average and continuous outflow power of ∼(2 − 4.5)×1040 erg s−1 over a timescale of (4.5 − 7.8)×105 yr is required to inflate the bubble. In the interior of the bubble and closer to the ULX we detect an extended (∼140 pc) X-ray ionised region. Additionally, we detect two supernova remnants coincidentally close to the ULX bubble of which we also report age and explosion energy estimates.

Conclusions. The elongated morphology and the kinematics of the bubble strongly suggest that the bubble is being inflated by winds and/or jets emanating from the central source, supporting the presence of winds found through X-ray spectroscopy. The estimated mechanical power is comparable to or higher than the X-ray luminosity of the source, which provides additional evidence in support of NGC 1313 X–1 harbouring a super-Eddington accretor.
Tomography of the environment of the COSMOS/AzTEC-3 submillimeter galaxy at z ∼ 5.3 revealed by Lyα and MUSE observations
Authors: Guaita L. , Aravena M. , Gurung-Lopez S. , Cantalupo S. , Marino R. , Riechers D. , da Cunha E. , Wagg J. , Algera H. S. B. , Dannerbauer H. , Cox P.
Published: February 2022

Context. Submillimeter galaxies (SMGs) have been proposed as the progenitors of massive ellipticals in the local Universe. Mapping the neutral gas distribution and investigating the gas accretion toward the SMGs at high redshift can provide information on the way SMG environments can evolve into clusters at z = 0.

Aims. In this work, we study the members of the protocluster around AzTEC-3, a submillimeter galaxy at z = 5.3. We use Lyα emission and its synergy with previous CO and [C II]158 μm observations.

Methods. We analyzed the data from the Multi Unit Spectroscopic Explorer (MUSE) instrument in an area of 1.4 × 1.4 arcmin2 around AzTEC-3 and derived information on the Lyα line in emission. We compared the Lyα profile of various regions of the environment with the zELDA radiative transfer model, revealing the neutral gas distribution and kinematics.

Results. We identified ten Lyα emitting sources, including two regions with extended emission: one embedding AzTEC-3 and LBG-3, which is a star-forming galaxy located 2″ (12 kpc) north of the SMG and another toward LBG-1, which is a star-forming galaxy located 15″ (90 kpc) to the southeast. The two regions extend for ∼27 × 38 kpc2 (∼170 × 240 ckpc2) and ∼20 × 20 kpc2 (∼125 × 125 ckpc2), respectively. The sources appear distributed in an elongated configuration of about 70″ (430 kpc) in extent. The number of sources confirms the overdensity around AzTEC-3. We study the MUSE spectra of the AzTEC-3+LBG-3 system and LBG-1 in detail. For the AzTEC-3+LBG-3 system, the Lyα emission appears redshifted and more spatially extended than the [C II] line emission. Similarly, the Lyα line spectrum is broader in velocity than [C II] for LBG-1. In the former spectrum, the Lyα emission is elongated to the north of LBG-3 and to the south of AzTEC-3, where a faint Lyα emitting galaxy is also located. The elongated structures could resemble tidal features due to the interaction of the two galaxies with AzTEC-3. Also, we find a bridge of gas, revealed by the Lyα emission between AzTEC-3 and LBG-3. The Lyα emission toward LBG-1 embeds its three components. The HI kinematics support the idea of a merger of the three components.

Conclusions. Given the availability of CO and [C II] observations from previous campaigns, and the Lyα information from our MUSE dataset, we find evidence of starburst-driven phenomena and interactions around AzTEC-3. The stellar mass of the galaxies of the overdensity and the Lyα luminosity of the HI nebula associated with AzTEC-3 imply a dark matter halo of ∼1012 M⊙ at z = 5.3. By comparing this with semi-analytical models, the dark matter halo mass indicates that the region could evolve into a cluster of 2 × 1013 M⊙ by z = 2 and into a Fornax-type cluster at z = 0 with a typical mass of 2 × 1014 M⊙.
Le maïs ensilage dans le Grand-Ouest français face au changement climatique à l’horizon 2100
Authors: Beauvais François , Cantat Olivier , Madeline Philippe
Published: February 2022

Le maïs destiné à l’ensilage est en majeure partie cultivé dans l’Ouest de la France où il contribue à l’alimentation animale d’un territoire spécialisé dans l’élevage bovin. Cet article projette la phénologie de cette plante à l’horizon 2100 ainsi que les aléas qui surviennent au cours des périodes clés de son cycle. Les résultats sont issus d’une modélisation bioclimatique reposant sur les données du modèle régional ALADIN-Climat (DRIAS 2020) pour les scénarios RCP 2.6 et RCP 8.5. Face au changement climatique envisagé pour le futur, l’augmentation des températures réduirait considérablement la durée du cycle du maïs. Cette plante pourrait alors être exposée à des stress hydriques importants pénalisant la photosynthèse. La floraison rencontrerait des excès thermiques de façon récurrente pour la fertilité de la plante. Ainsi, il conviendrait de développer des variétés plus tolérantes à ces divers aléas, en parallèle des alternatives déjà initiées concernant par exemple la luzerne et le sorgho.