bluuebunny/crossref_metadata_2025_split huggingface dataset:
Protein interactions in the biological assembly of iron–sulfur clusters in Escherichia coli: Molecular and mechanistic aspects of the earliest assembly steps
Authors: Bonomi Francesco , Iametti Stefania , Barbiroli Alberto 
Published: May 2022

AbstractThis contribution focuses on the earliest steps of the assembly of FeS clusters and their insertion into acceptor apoproteins, that call for transient formation of a 2Fe2S cluster on a scaffold protein from sulfide and iron salts. For the sake of simplicity, this report is essentially limited to the Escherichia coli isc‐encoded proteins and does not take into account agents that modulate the enzymatic synthesis of sulfide by protein in the same operon or the redox events associated with both sulfide generation and conversion of 2Fe2S structures in clusters of higher nuclearity. Therefore, the results discussed here are based on chemical reconstitution systems using inorganic sulfide, ferric salts, and excess thiols. This simplification offers the possibility to address some mechanistic issues related to the role of protein/protein interaction as for modulating: (a) the rate of cluster assembly on scaffold proteins; (b) the stability of the cluster on the scaffold protein; and (c) the rate of transfer to acceptor apoproteins as also influenced by the acceptor concentration. The emerging picture highlights the mechanistic versatility of the systems, that is discussed in terms of the capability of such an apparently simple combination of proteins to cope with various physiological situation. The hypothetical mechanism presented here may represent an additional way of modulating the rate and outcome of the overall process while avoiding potential toxicity issues.
Prognostic score model based on six m6A‐related autophagy genes for predicting survival in esophageal squamous cell carcinoma
Authors: Chen Funan , Gong Erxiu , Ma Jun , Lin Jiehuan , Wu Canxing , Chen Shanshan , Hu Shuqiao 
Published: May 2022

AbstractBackgroundPrognostic signatures based on autophagy genes have been proposed for esophageal squamous cell carcinoma (ESCC). Autophagy genes are closely associated with m6A genes. Our purpose is to identify m6A‐related autophagy genes in ESCC and develop a survival prediction model.MethodsDifferential expression analyses for m6A genes and autophagy genes were performed based on TCGA and HADd databases followed by constructing a co‐expression network. Uni‐variable Cox regression analysis was performed for m6A‐related autophagy genes. Using the optimal combination of feature genes by LASSO Cox regression model, a prognostic score (PS) model was developed and subsequently validated in an independent dataset.ResultsThe differential expression of 13 m6A genes and 107 autophagy genes was observed between ESCC and normal samples. The co‐expression network contained 13 m6A genes and 96 autophagy genes. Of the 12 m6A‐related autophagy genes that were significantly related to survival, DAPK2, DIRAS3, EIF2AK3, ITPR1, MAP1LC3C, and TP53 were used to construct a PS model, which split the training set into two risk groups with significant different survival ratios (p = 0.015, 1‐year, 3‐year, and 5‐year AUC = 0.873, 0.840, and 0.829). Consistent results of GSE53625 dataset confirmed predictive ability of the model (p = 0.024, 1‐year, 3‐year, and 5‐year AUC = 0.793, 0.751, and 0.744). The six‐gene PS score was an independent prognostic factor from clinical factors (HR, 2.362; 95% CI, 1.390–7.064; p‐value = 0.012).ConclusionOur study recommends 6 m6A‐related autophagy genes as promising prognostic biomarkers and develops a PS model to predict survival in ESCC.
Biomechanical Effects of Chronic Ankle Instability on the Talar Cartilage Matrix: The Value of T1ρ Relaxation Mapping Without and With Mechanical Loading
Authors: Lange Thomas , Sturm Lukas , Jungmann Pia M. , Jung Matthias , Ovsepyan Spartak , Reisert Marco , Schmal Hagen , Wenning Markus 
Published: May 2022

BackgroundT1ρ mapping has been proposed for the detection of early cartilage degeneration associated with chronic ankle instability (CAI). However, there are limited data surrounding the influence of ankle loading on T1ρ relaxation.PurposeTo evaluate T1ρ relaxation times of talar cartilage, as an indicator of early degenerative changes, associated with CAI and to investigate the influence of acute axial in situ loading on T1ρ values in CAI patients and healthy controls.Study TypeProspective.SubjectsA total of 9 patients (age = 21.8 ± 2.5 years, male/female = 2/7) with chronic ankle instability and 18 healthy control subjects (age = 22.8 ± 3.6 years, male/female = 5/13).Field Strength3 T.Sequence3D gradient echo fast low‐angle shot (FLASH) sequence augmented with a variable spin‐lock preparation period.AssessmentAnkle T1ρ mapping was performed without and with axial loading of 500 N. The talar cartilage was segmented in five coronal slices covering the central talocrural joint. Median talar T1ρ values were separately calculated for the medial and lateral facets.Statistical TestsMann–Whitney U and Wilcoxon signed‐rank tests, significance level: P < 0.05.ResultsFor the combined cohorts, the statistical analysis yielded significantly lower T1ρ values with loading compared to the no‐load measurement for both the lateral (no load: [51.0 ± 4.0] msec, load: [49.5 ± 5.4] msec) as well as the medial compartment (no load: [50.0 ± 5.4] msec, load: [47.8 ± 6.8] msec). In the unloaded scans, the CAI patients showed significantly increased talar T1ρ values ([53.0 ± 7.4] mse ) compared to the healthy control subjects ([48.8 ± 4.1] msec) in the medial compartment.Data ConclusionIncreased talar T1ρ relaxation times in CAI patients compared to healthy controls suggest that T1ρ relaxation is a sensitive biomarker for CAI‐induced early‐stage cartilage degeneration. However, the load‐induced T1ρ change did not prove to be a viable marker for the altered biomechanical properties of the hyaline talar cartilage.Level of Evidence2Level of EfficacyStage 2.
Deficient precipitation sensitivity to Sahel land surface forcings among CMIP5 models
Authors: Wang Fuyao , Notaro Michael , Yu Yan , Mao Jiafu 
Published: May 2022

AbstractThe overall performance of the simulated seasonal precipitation response to local terrestrial forcings, namely vegetation abundance and soil moisture, in the Sahel among the Coupled Model Intercomparison Project Phase Five (CMIP5) Earth System Models (ESMs) is systematically investigated and compared with its observational counterpart using a multivariate statistical method. The observed seasonal precipitation response is evaluated against a large ensemble of observational, reanalysis, and satellite data sets to provide quantification of uncertainties. The behaviour of models with and without a Dynamic Global Vegetation Model (DGVM) component is also explored, along with the mechanisms responsible for terrestrial feedback on rainfall. In general, the CMIP5 models can reasonably capture the seasonal evolution of Sahel precipitation and soil moisture, albeit with wet biases during the pre‐monsoon period and dry biases during the peak monsoon period. The non‐DGVM ESMs simulate comparable leaf area indices (LAIs) with observations, while DGVM‐enabled ESMs simulate too much year‐round LAI. The variance of precipitation that is attributed to oceanic forcings in CMIP5 is comparable with observations; however, the variance of precipitation that is attributed to terrestrial forcings is smaller in CMIP5 models than observed, especially for non‐DGVM ESMs. CMIP5 models, especially those without DGVMs, undervalue precipitation's observed response strength to soil moisture anomalies. In both observations and CMIP5 models, none of the atmospheric variables show significant responses to direct vegetation forcing, except for the response in transpiration. Although vegetation has minimal direct effect on the atmospheric state, it can affect the atmosphere by modifying soil moisture and transpiration rate indirectly, which helps explain the more realistic simulation of rainfall in DGVM‐enabled ESMs than non‐DGVM ESMs. Coupling of an ESM to a DGVM is critical in generating reasonable land–atmosphere feedback and examining future ecological and climatic changes over the Sahel.
Disrupting marketing realities: A research agenda for investigating the psychological mechanisms of next‐generation experiences with reality‐enhancing technologies
Authors: Hilken Tim , Keeling Debbie I. , Chylinski Mathew , de Ruyter Ko , Golf Papez Maja , Heller Jonas , Mahr Dominik , Alimamy Saifeddin 
Published: May 2022

AbstractReality‐enhancing technologies such as augmented reality and virtual reality are rapidly becoming a part of everyday life. Seizing this moment, we set out a research agenda for studying the psychological mechanisms underpinning consumer experiences with these new technologies, structured around four application areas: (1) delivering innovative offerings, (2) supporting sustainability and consumer well‐being interventions, (3) balancing value cocreation and privacy concerns, and (4) achieving new modes and means of impact. For each area, we identify research directions that can guide the development and use of reality‐enhancing technologies for the realization of next‐generation consumer experiences. We explicitly balance potential advantages and disadvantages, thus encouraging researchers and practitioners to prioritize developing the “purpose” of these technologies, by focusing on the psychological mechanisms that underlie their use, over the technological development of their “pixels.” In this way, we guide the impactful development of reality‐enhancing technologies for applications with significance for consumers and firms.
Novel Dithienopyrrole‐Based Conjugated Copolymers: Importance of Backbone Planarity in Achieving High Electrical Conductivity and Thermoelectric Performance
Authors: Lee Hansol , Li Huan , Kim Young‐Shin , Park Sang Min , Lee Dongki , Lee Sungjoo , Lee Hwa Sung , Kim Yun‐Hi , Kang Boseok 
Published: May 2022

AbstractThe development of conjugated polymers with structures that are suitable for efficient molecular doping and charge transport is a key challenge in the construction of high‐performance conjugated polymer‐based thermoelectric devices. In this study, three novel conjugated polymers based on dithienopyrrole (DTP) are synthesized and their thermoelectric properties are compared. When doped with p‐dopant, a donor–acceptor type copolymer, DPP‐MeDTP, exhibits higher electrical conductivity and thermoelectric power factor compared to the other donor–donor type copolymers. The high electrical conductivity of DPP‐MeDTP compared to the other polymers originates from the high degree of backbone planarity and molecular order, which contributes to its high charge carrier mobility. In addition, the highly crystalline structure of DPP‐MeDTP is well maintained upon doping, while the crystalline order of the other polymers decreases significantly upon doping. The findings of this work not only provide insights into the design of DTP‐based conjugated polymers for thermoelectric use but also demonstrate the significance of a high degree of molecular order and structural robustness upon doping to achieve high thermoelectric performance.
Chemically Recyclable CO2‐Based Solid Polyesters with Facile Property Tunability
Authors: Lou Yongjia , Xu Jialin , Xu Luyan , Chen Zhuo , Lin Bo‐Lin 
Published: May 2022

AbstractSynthesizing chemically recyclable solid polymeric materials is a significant strategy to potentially achieve carbon neutral production of new polymers and alleviate plastic pollution, especially when the synthesis is based on CO2 and inexpensive co‐feedstocks available in large scales. Additionally, polymeric materials should have high enough molecular weight to exhibit distinguished properties from low molar mass polymers to serve for a broader range of application scenarios. However, up to now, strategies for developing solid‐state CO2‐based chemically recyclable polyesters with both high molecular weight and facile property tunability are still unprecedented. Herein, a brand‐new synthetic route is developed to synthesize chemically recyclable CO2‐based solid polyesters with high molecular weight (Mn up to 587.7 kg mol−1) and narrow dispersity (Đ < 1.2), which should further broaden the potential application scenarios of new CO2‐based polyesters. Additionally, complete monomer recovery from poly(δLH2) material is also achieved. The preserved terminal alkene groups allow facile property tuning of the polyesters via photo‐initiated thiol‐ene click reactions, enabling more potential utilities and further functionalizations.
A novel algorithm for implementing perturbations in computational simulations of chemical dissolution‐front instability problems within fluid‐saturated porous media
Authors: Zhao Chongbin , Hobbs Bruce , Ord Alison 
Published: May 2022

AbstractThis paper deals with how to implement perturbations in the computational simulations of chemical dissolution‐front instability (CDFI) problems in fluid‐saturated porous media. On the basis of theoretical analysis, it is found that the application of a perturbation to the chemical dissolution front is equivalent to the application of an alternative perturbation to the dimensionless pore‐fluid normal velocity (relative to the planar chemical dissolution front) in the chemical dissolution zone, where the chemical dissolution front is located. This avoids the difficulty to find the spatial coordinates of the chemical dissolution front locations in the computational simulations of CDFI problems. Based on this new finding, a novel algorithm for implementing perturbations in the computational simulations of CDFI problems is proposed. The key point of the proposed algorithm is that the perturbed pore‐fluid normal velocity (relative to the planar chemical dissolution front) is used to directly replace the original pore‐fluid normal velocity (relative to the planar chemical dissolution front) in the related mathematical governing equations (MGEs), so that the proposed algorithm works for the porosity‐velocity‐concentration scheme when it is used to solve CDFI problems in fluid‐saturated porous media. In addition, the related theoretical analysis in this study has answered the previous unanswered question why the application of a perturbation to porosity works in the porosity‐pressure‐concentration scheme but does not work in the porosity‐velocity‐concentration scheme for solving the same CDFI problems in fluid‐saturated porous media. Through solving two illustrative examples with two different distributions of initial porosity, in which one is homogeneous and another is heterogeneous in the chemical dissolution system, the validity and usefulness of the proposed algorithm for implementing perturbations in the computational simulations of CDFI problems have been demonstrated.
Influence of copula approaches on reliability analysis of slope stability using random adaptive finite element limit analysis
Authors: Nguyen Thanh Son , Likitlersuang Suched , Tanapalungkorn Weeradetch , Phan Trung Nghia , Keawsawasvong Suraparb 
Published: May 2022

AbstractRecently, random field copulas have been deployed to characterise the dependent structures of spatially variable soil parameters. This study expands on this concept by implementing finite element limit analysis (FELA) with adaptive meshing alongside the copula approach to perform reliability assessment of a geotechnical problem. A hypothetical slope with drained and undrained soil conditions was used as an example. First, adaptive FELA was carried out on the hypothetical slope. Second, single and multiple dependency soil parameter structures were represented by several selected copulas (Gaussian, Frank and Clayton). Finally, random adaptive FELA was implemented to explore the effects of copula selection on slope stability and reliability analyses. Results show that considerably different slope failure probabilities are produced by different copula approaches, and that failure probabilities reduce for simulating multiple dependency structures. In addition, failure probability exhibits different tendencies between drained and undrained soil conditions as soil parameter cross‐correlations become stronger. Failure probabilities are also different when performing lower and upper bound (UB) random adaptive FELA with each of the selected copulas.
Numerical optimization of multistage packing pressure profile in plastic injection molding and experimental validation
Authors: Kitayama Satoshi , Matsubayashi Akihiro , Takano Masahiro , Yamazaki Yusuke , Kubo Yoshikazu , Aiba Shuji 
Published: May 2022

AbstractPlastic injection molding (PIM) is a crucial processing technology for producing lightweight products. Process parameters such as melt temperature, packing pressure, and cooling time directly affect not only the product quality but also the productivity, and they are conventionally adjusted by the trial‐and‐error method. A constant packing pressure is conventionally used, but the multistage packing pressure profile recently attracts attention. However, the packing pressure profile is unknown in advance, and it is difficult to determine it through the trial‐and‐error method. In this paper, the multistage packing pressure profile as well as other process parameters so as to minimize the warpage and cycle time are determined by using computational intelligence and design optimization. It is found from the numerical result that 27% warpage and 50% cycle time reduction can be achieved, compared with ones using reference process parameters. In addition, it is clarified that clamping force can be reduced. This indicates that PIM using the optimal multi‐stage packing pressure profile can produce plastic product with small clamping force that makes the tool life long. Finally, the experiment using PIM machine equipped with servo controller (MS100, Sodick) is carried out to examine the effectiveness of the multistage packing pressure profile.
Stereoselective cycloaddition of biologically active thioindoline with the smallest nanocage in gas phase versus solution via density functional theory
Authors: Asnaashariisfahani Manzarbanou , Azizi Bayan , Poor Heravi Mohammad Reza , Habibzadeh Sepideh , Ebadi Abdol Ghaffar , Ahmadi Sheida 
Published: May 2022

AbstractA fine speculation of enantioselectivity prior to the expensive experimental endeavors is truly one of the ultimate goals of the computational organic chemists. In this survey, we have predicted stereo specificity for hetero Diels–Alder (DA) cycloaddition of (E)‐3‐benzylidene‐indoline‐2‐thione (I) with C20 to give (Ia) as drug delivery in the gas phase and in solution, at density functional theory (DFT)–self‐consistent reaction field (SCRF). The enthalpy difference between liquid (l) and gas (g) phases (∆Hl‐g), as well as activation energy (Eexo≠, Eendo≠) of Ia cycloadduct, appears proportional to the dielectric constant of solvent (ε). In contrast to the above trends, kinetic stability based on ∆EL‐H of Ia, develops in opposite to that of ε. The more stability of Ia is attributed to its H―bonding, and dipole–dipole interaction in water. The energy barrier of exo transition states (TS) is low; hence, cycloaddition is recommended to be of synthetically interest for preparation of asymmetric nano compound. Moreover, the π‐π aromatic stacking among the substituted phenyl ring and C20 (πsubstituted phenyl ring ↔ πC20) has significant effect on destabilization of endo TS. This DA reaction have polar nature according to one‐step mechanism, that comprises an initial hetero‐DA reaction yielding Ia, which experiences a subsequent [3,3] sigmatropic shift to yield the expected formal cycloadduct. This is a consequence of more polar nature of reaction, due to lower nucleophilicity (N), higher electrophilicity (ω), higher maximum electronic charge (ΔNmax), more polarity (μ), and more global electron density transfer (GEDT) of Ia in polar solvents (especially in water) in comparison to gas phase. This polar character is given by the electrophilic character of the C20 dienophile (ω = 5.29 eV) and nucleophilic character of the 1,3‐diene molecule (I) (N = 3.70 eV). Additionally, molecular mechanism of the considered reaction is substantially different from the DA reactions between simple 1,3‐diene and dienophiles.
Exogenous genistein enhances soybean resistance to Xanthomonas axonopodis pv. glycines
Authors: Zhang Yun‐Jiao , Pang Yi‐Bo , Wang Xin‐Yi , Jiang Yong‐Hui , Herrera‐Balandrano Daniela D. , Jin Yan , Wang Su‐Yan , Laborda Pedro 
Published: May 2022

AbstractBACKGROUNDXanthomonas axonopodis pv. glycines (Xag) is the causal agent of bacterial pustule disease and results in enormous losses in soybean production. Although isoflavones are known to be involved in soybean resistance against pathogen infection, the effects of exogenous isoflavones on soybean plants remain unexplored.RESULTSIrrigation of soybean plants with isoflavone genistein inhibited plant growth for short periods, probably by inhibiting the tyrosine (brassinosteroids) kinase pathway, and increased disease resistance against Xag. The number of lesions was reduced by 59%–63% when applying 50 μg ml−1 genistein. The effects on disease resistance were observed for 15 days after treatment. Genistein also enhanced the disease resistance of soybean against the fungal pathogen Sclerotinia sclerotiorum. Exogenous genistein increased antioxidant capacity, decreased H2O2 level and promoted the accumulation of phenolics in Xag‐infected soybean leaves. Exogenous genistein reduced the amounts of endogenous daidzein, genistein and glycitein and increased the concentration of genistin, which was found to show strong antibacterial activity against the pathogen and to reduce the expression of virulence factor yapH, and flagella formation gene flgK. The expression of several soybean defense genes, such as chalcone isomerase, glutathione S‐transferase and 1‐aminocyclopropane‐1‐carboxylate oxidase 1, was upregulated after genistein treatment.CONCLUSIONSThe effects of exogenous genistein on soybean plants were examined for the first time, revealing new insights into the roles of isoflavones in soybean defense and demonstrating that irrigation with genistein can be a suitable method to induce disease resistance in soybean plants. © 2022 Society of Chemical Industry.