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Natural gas hydrates, mainly existing in permafrost and on the seabed, are expected to be a new energy source with great potential. The exploitation technology of natural gas hydrates is one of the main focuses of hydrate-related studies. In this study, a large-size liquid aqueous solution wrapping a methane hydrate system was established and molecular dynamics simulations were used to investigate the phase equilibrium conditions of methane hydrate at different methane concentrations and interfacial geometries. It is found that the methane concentration of a solution significantly affects the phase equilibrium of methane hydrates. Different methane concentrations at the same temperature and pressure can lead to hydrate formation or decomposition. At the same temperature and pressure, in a system reaching equilibrium, the size of spherical hydrate clusters is coupled to the solution concentration, which is proportional to the Laplace pressure at the solid–liquid interface. Lower solution concentrations reduce the phase equilibrium temperature of methane hydrates at the same pressure; as the concentration increases, the phase equilibrium temperature gradually approaches the actual phase equilibrium temperature. In addition, the interfacial geometry of hydrates affects the thermodynamic stability of hydrates. The spherical hydrate particles have the highest stability for the same volume. Through this study, we provide a stronger foundation to understand the principles driving hydrate formation/dissociation relevant to the exploitation of methane hydrates. [ABSTRACT FROM AUTHOR]

Purpose: The quality of service determines whether service firms can satisfy customers and achieve business quality and sustainability. As contemporary service firms are dependent on both team and employee to serve customers, it is important to investigate how to simultaneously facilitate team service performance (TSP) and employee service performance (ESP). Our aim is to build a multilevel model of the curvilinear effect of task conflict (TC) on TSP and ESP, as well as the moderating effects underlying the above curvilinear relationships. Design/methodology/approach: Two-sourced data were obtained from 47 team leaders and 326 employees in Chinese hotels. Multilevel structural equation modeling was utilized for validating the model. Findings: The results revealed that TC exerted a curvilinear effect on both TSP and ESP. Ethical climate (EC) and internal knowledge transfer (IKT) served as moderators strengthening the curvilinear nexus between TC and ESP. Originality/value: We contribute to the conflict-performance stream in management literature by unmasking the curvilinear effects of TC on both TSP and ESP, and the moderation mechanisms underlying such curvilinear effects. [ABSTRACT FROM AUTHOR]

Gastric cancer (GC) is a leading cause of cancer-related mortality, with a high rate of postoperative recurrence and poor long-term survival. The Eyes Absent (EYA) protein family plays a significant role in cancer progression, with EYA3 being implicated in promoting GC cell proliferation and tumor growth. Utilizing the DepMap database, we identified EYA3 as a gene of interest in GC. We analyzed EYA3 expression in GC tissues and cell lines, performed in vitro assays to assess its role in cell proliferation, and conducted gene set enrichment analysis to explore its relationship with autophagy and the mTORC1 signaling pathway. In vivo, we used a xenograft tumor model to examine the effects of EYA3 expression on tumor progression. EYA3 was consistently upregulated in GC tissues, and its high expression correlated with a decrease in patient survival rates. Silencing EYA3 in GC cell lines resulted in reduced cell proliferation. Inhibition of autophagy and activation of the mTORC1 signaling pathway were observed as mechanisms by which EYA3 may promote GC cell growth. In vivo experiments supported the in vitro findings, showing slower tumor growth with reduced EYA3 expression. Our study confirms the upregulation of EYA3 in GC and its association with poor prognosis. EYA3 promotes GC cell proliferation and tumor growth by activating the mTORC1 signaling pathway and inhibiting autophagy. These findings highlight the potential of EYA3 as a therapeutic target for GC, providing a foundation for future research and treatment strategies. Despite the promising data, the limitations of sample size and the need for further mechanistic studies are acknowledged. [ABSTRACT FROM AUTHOR]

The study aimed to reveal the function of LXY30 peptide‐modified bone marrow mesenchymal stem cell‐derived exosomes (LXY30‐Exos) in NSCLC. LXY30 peptide is a peptide ligand targeting α3β1 integrin, and LXY30 specifically binds to Exos derived from different cells. We use transmission electron microscopy to identify LXY30‐Exos and tracking analysis for particles, and the LXY30‐Exos internalized by NSCLC cells in vitro and targeted NSCLC tumours in vivo were verified by multiple molecular technologies. The functions of LXY30‐Exos‐encapsulated miR‐30c, miR‐181b or miR‐613 were assessed using cell proliferation, migration and cell apoptosis assays. Meanwhile, the safety of the above engineered Exos was evaluated in vivo. After LXY30‐Exos were isolated and identified, LXY30‐Exos were confirmed to be internalized by NSCLC cells in vitro and specifically targeted NSCLC tumours in vivo. Functionally, LXY30‐Exos‐encapsulated miR‐30c, miR‐181b or miR‐613 weakened the proliferation, migration and cell cycle of NSCLC cells induced cellular apoptosis in vitro and restrained the tumour progression in vivo. Meanwhile, the safety of LXY30‐Exos‐encapsulated miR‐30c, miR‐181b or miR‐613 was confirmed in vivo. Overall, miR‐30c, miR‐181b and miR‐613 encapsulated in LXY30 peptide‐modified BMSC‐Exos relieved NSCLC. [ABSTRACT FROM AUTHOR]

The mechanisms governing gene regulation in domestic Yuzhong pigeon breast muscle development remain largely elusive. Here, we conducted a comparative analysis using Iso-seq and RNA-seq data from domestic Yuzhong pigeons and European meat pigeons to uncover signaling pathways and genes involved in breast muscle development. The Iso-seq data from domestic Yuzhong pigeons yielded 131,377,075 subreads, resulting in 16,587 non-redundant high-quality full-length transcripts post-correction. Furthermore, utilizing pfam, CPC, PLEK, and CPAT, we predicted 5575, 4973, 2333, and 4336 lncRNAs, respectively. Notably, several genes potentially implicated in breast muscle development were identified, including tropomyosin beta chain, myosin regulatory light chain 2, and myosin binding protein C. KEGG enrichment analysis revealed critical signaling pathways in breast muscle development, spanning carbon metabolism, biosynthesis of amino acids, glycolysis/gluconeogenesis, estrogen signaling, PI3K-AKT signaling, protein processing in the endoplasmic reticulum, oxidative phosphorylation, pentose phosphate pathway, fructose and mannose metabolism, and tight junctions. These findings offer insights into the biological processes driving breast muscle development in domestic Yuzhong pigeon, contributing to our understanding of this complex phenomenon. [ABSTRACT FROM AUTHOR]

Background: Rhizomucor miehei (RM) lipase is a regioselective lipase widely used in food, pharmaceutical and biofuel industries. However, the high cost and low purity of the commercial RM lipase limit its industrial applications. Therefore, it is necessary to develop cost-effective strategies for large-scale preparation of this lipase. The present study explored the high-level expression of RM lipase using superfolder green fluorescent protein (sfGFP)-mediated Escherichia coli secretion system. Results: The sfGFP(−15) mutant was fused to the C-terminus of RM lipase to mediate its secretion expression. The yield of the fusion protein reached approximately 5.1 g/L with high-density fermentation in 5-L fermentors. Unlike conventional secretion expression methods, only a small portion of the target protein was secreted into the cell culture while majority of the fusion protein was still remained in the cytoplasm. However, in contrast to intracellular expression, the target protein in the cytoplasm could be transported efficiently to the supernatant through a simple washing step with equal volume of phosphate saline (PBS), without causing cell disruption. Hence, the approach facilitated the downstream purification step of the recombinant RM lipase. Moreover, contamination or decline of the engineered strain and degradation or deactivation of the target enzyme can be detected efficiently because they exhibited bright green fluorescence. Next, the target protein was immobilized with anion-exchange and macropore resins. Diethylaminoethyl sepharose (DEAE), a weak-basic anion-exchange resin, exhibited the highest bind capacity but inhibited the activity of RM lipase dramatically. On the contrary, RM lipase fixed with macropore resin D101 demonstrated the highest specific activity. Although immobilization with D101 didn't improve the activity of the enzyme, the thermostability of the immobilized enzyme elevated significantly. The immobilized RM lipase retained approximately 90% of its activity after 3-h incubation at 80 °C. Therefore, D101 was chosen as the supporting material of the target protein. Conclusion: The present study established a highly efficient strategy for large-scale preparation of RM lipase. This innovative technique not only provides high-purity RM lipase at a low cost but also has great potential as a platform for the preparation of lipases in the future. [ABSTRACT FROM AUTHOR]

Petroleum hydrocarbons are a stubborn pollutant that is difficult to degrade globally, and plant-microbial degradation is the main way to solve this type of pollutant. In this study, the physiological and ecological responses of alfalfa to petroleum hydrocarbons in different concentrations of petroleum hydrocarbon-contaminated soil with KB1 (Rhodococcus erythropolis) were analyzed and determined by laboratory potting techniques. The growth of alfalfa (CK) and alfalfa with KB1 (JZ) in different concentrations of petroleum hydrocarbons contaminated soil was compared and analyzed. The results of the CK group showed that petroleum hydrocarbons could significantly affect the activity of alfalfa antioxidant enzyme system, inhibit the development of alfalfa roots and the normal growth of plants, especially in the high-concentration group. KB1 strain had the ability to produce IAA, form biofilm, fix nitrogen, produce betaine and ACC deaminase, and the addition of KB1 could improve the growth traits of alfalfa in the soil contaminated with different concentrations of petroleum hydrocarbons, the content of soluble sugars in roots, and the stress resistance and antioxidant enzyme activities of alfalfa. In addition, the degradation kinetics of the strain showed that the degradation rate of petroleum could reach 75.2% after soaking with KB1. Furthermore, KB1 can efficiently degrade petroleum hydrocarbons in advance and significantly alleviate the damage of high concentration of petroleum hydrocarbons to plant roots. The results showed that KB1 strains and alfalfa plants could effectively enhance the degradation of petroleum hydrocarbons, which provided new ideas for improving bioremediation strategies. [ABSTRACT FROM AUTHOR]

Well-designed urban public spaces often attract residents and play a critical role in improving people's wellbeing. Many studies have examined the importance of one or a few environmental features in urban public spaces, such as the size of the space, greenery coverage, seating arrangements, recreational facilities, etc. However, there is a lack of systematic understanding regarding (1) which environmental features have a significant impact on the usage of urban public spaces and (2) how these features influence people's environmental preferences. To answer these questions, this investigation adopts a two-fold analytical structure: (1) first, an expert inquiry was conducted to evaluate the environmental features, and the analytic hierarchy process (AHP) was applied to determine the weight of each influencing factor; then, (2) on-site measurements were conducted across 104 spaces, accompanied by structured interviews with users of the spaces, based on which a decision tree analysis was employed to elucidate the decision-making processes of residents regarding their outdoor activities. The main findings of this investigation are as follows: (1) the site size, internal pedestrian flow, sky view factor, green-vision rate, and seat–circumference ratio are primary indicators affecting outdoor space usage, which are used in the objective evaluation index; (2) advantage value intervals for the sky view factor, green-vision rate, and seat–circumference ratio variables were calculated, and these three factors were found to significantly outweigh site size and internal pedestrian flow in terms of their effect on spatial preference. The interaction between the green-vision rate and seat–circumference ratio can affect the environmental preferences of residents: spaces with more seats exhibit lower requirements for greenery, while spaces with fewer seats should prioritise trees and greenery. Based on this study, an index based on influencing factors is proposed, enabling a better understanding of the environmental features affecting the usage of space. This study also provides valuable insights for future neighbourhood design through investigating the environmental preferences of residents, as well as the importance of various spatial features and their associated advantage value intervals. [ABSTRACT FROM AUTHOR]

Covalently bonded particles may exhibit extremely high strength, but their performance in the reinforcement of metal alloys crucially depends on the properties of their interfaces with the embedding matrix. Here, density functional theory is used for investigating a range of interface configurations between magnesium and silicon carbide in view of their mechanical properties. Interfaces are analyzed not only in terms of interface energy/work of separation but also in terms of the interfacial shear stresses required to induce interface-parallel displacements. These properties are studied for bilayer systems with different orientations of the Mg and SiC layers and for different terminations of the SiC layer (Si or C atoms located at the interface). The results are discussed in terms of their implication for mechanical behavior of SiC reinforced Mg alloys. [ABSTRACT FROM AUTHOR]

Simple Summary: Pigeons are highly diverse and exhibit a variety of external features, such as a special piebald pattern, crest, and polydactyly. However, the mechanism underlying the formation of these special phenotypes has not been elucidated. We aimed to study the candidate genes associated with the special piebald, crest, and polydactyly traits in the Taihu Dianzi pigeon. Some candidate genes were identified by a selective sweep and GWAS. This result may be important for understanding each trait, which could establish a foundation for the development and utilization of local pigeon resources in China. The Taihu Dianzi pigeon is a breed native to China, and its special piebalding, crest, and polydactyly phenotypes are the result of artificial and natural selection. Here, we analyzed the genetic differences among three kinds of pigeons with different phenotypes at the genomic level. A selective sweep was conducted based on the fixation index (FST) and nucleotide diversity (π) ratio, and the results revealed that MC1R was related to the formation of the distinctive piebalding of the Taihu Dianzi pigeon. Combined with the results of genome-wide association studies, we identified candidate genes associated with the crest (SMYD and STOX2) and polydactyly (SLC52A3 and ANGPT4). The candidate genes identified in this study and their variants may be useful for understanding the genetic mechanism underlying the special phenotypes of the Taihu Dianzi pigeon. This study provides new insights into the genetic factors that may influence the formation of the special piebalding, crest, and polydactyly characteristics in pigeons. [ABSTRACT FROM AUTHOR]

Purpose: Internal knowledge transfer is crucial for firms to improve their employees' abilities and improve their work performance. However, there is still a gap in the knowledge management field regarding whether internal knowledge transfer can leverage employee personality traits and service performance in service-oriented organizations. To address this gap, this study aims to validate a multilevel model of the mediating (i.e. internal knowledge transfer as a mediator) and moderating (i.e. task interdependence as a moderator) mechanisms underlying personality traits and employee service performance. Design/methodology/approach: Multilevel structural equation modeling was applied for model validation using an original data set from 45 team leaders and 333 employees working in Chinese hotels. Findings: Internal knowledge transfer mediated the link between extraversion and employee service performance and the link between openness to experience and employee service performance. Task interdependence played a moderating role that strengthened both the impacts of extraversion and openness to experience on internal knowledge transfer. Originality/value: Through the use of an original data set, this study advances the knowledge management discipline by investigating the mediating impact of internal knowledge transfer between personality traits and employee service performance and revealing the moderating impact of task interdependence that underlies the links between personality traits and internal knowledge transfer. [ABSTRACT FROM AUTHOR]

Natural gas hydrate has attracted worldwide attention for its abundant availability and clean and nonpolluting combustion products. The actual environment of marine methane hydrates is water‐saturated, but present researches on water‐saturated hydrates are relatively few. This study prepares water‐saturated hydrate sediment of ≈70% saturation and mainly focuses on the thermodynamic and kinetic characteristics of decomposition process using different depressurization rates. Compared with gas‐saturated hydrates, both the thermodynamic evolution and the decomposition kinetics of water‐saturated hydrates get weakened due to the inhibition of water molecules surrounding hydrate crystals on heat and mass transfer. In all experimental cases of water‐saturated hydrates, the temperature still decreases at most 0.5 °C in several minutes after the pressure has become constant, indicating the delay effect of depressurization in water phase. The results show that the increase in depressurization rate strengthens both temperature decrease and pressure delay of water‐saturated hydrate‐bearing sediment. In addition, the decomposition rate of water‐saturated hydrates in depressurization stage is constant and positive to the depressurization rate, while the decomposition rate in constant pressure stage is a function of residual hydrate amount. This study is significant for decomposition control of hydrate mining under actual marine environment. [ABSTRACT FROM AUTHOR]

Lung adenocarcinoma (LUAD) remains a leading cause of cancer-related morbidity and mortality globally. While DDX52, an ATP-dependent RNA helicase, plays a role in several biological processes, its specific involvement in LUAD is yet to be elucidated. We utilized ROC curves to determine DDX52's predictive potential for LUAD. Kaplan–Meier survival curves, along with univariate and multivariate Cox analyses, assessed the prognostic implications of DDX52 in LUAD. We constructed nomogram models to further delineate DDX52's influence on prognosis, employed GSEA for functional analysis, and used qRT-PCR to examine DDX52 expression in LUAD tissues. DDX52 expression was notably higher in LUAD tissues, suggesting its potential as a negative prognostic marker. We observed a direct relationship between DDX52 expression and advanced T and N stages, as well as higher grading and staging in LUAD patients. Cox analyses further underscored DDX52's role as an independent prognostic determinant for LUAD. GSEA insights indicated DDX52's influence on LUAD progression via multiple signaling pathways. Our nomogram, founded on DDX52 expression, effectively projected LUAD patient survival, as validated by calibration curves. Elevated DDX52 expression in LUAD tissues signals its potential as a poor prognostic marker. Our findings emphasize DDX52's role not only as an independent prognostic factor for LUAD but also as a significant influencer in its progression through diverse signaling pathways. The constructed nomogram also underscores the feasibility of predicting LUAD patient survival based on DDX52 expression. [ABSTRACT FROM AUTHOR]

Paraphoma chrysanthemicola is a newly identified endophytic fungus. The focus of most studies on P. chrysanthemicola has been on its isolation, identification and effects on plants. However, the limited genomic information is a barrier to further research. Therefore, in addition to studying the morphological and physiological characteristics of P. chrysanthemicola, we sequenced its genome and compared it with that of Paraphoma sp. The results showed that sucrose, peptone and calcium phosphate were suitable sources of carbon, nitrogen and phosphorus for this strain. The activities of amylase, cellulase, chitosanase, lipase and alkaline protease were also detected. Sequencing analysis revealed that the genome of P. chrysanthemicola was 44.1 Mb, with a scaffold N50 of 36.1 Mb and 37,077 protein-coding genes. Gene Ontology (GO) annotation showed that mannose-modified glycosylation was predominant in monosaccharide utilisation. The percentage of glycoside hydrolase (GH) modules was the highest in the carbohydrate-active enzymes database (CAZy) analysis. Secondary metabolite-associated gene cluster analysis identified melanin, dimethylcoprogen and phyllostictine A biosynthetic gene clusters (>60% similarity). The results indicated that P. chrysanthemicola had a mannose preference in monosaccharide utilisation and that melanin, dimethylcoprogen and phyllostictine A were important secondary metabolites for P. chrysanthemicola as an endophytic fungus. [ABSTRACT FROM AUTHOR]

The antitumor effects of a whey peptide‐based enteral diet, whose main components are whey peptides and yogurt fermented by Lactobacillus delbureckii subsp. bulgaricus 2038 and Streptococcus thermophilus 1131, were investigated in mice. Our results indicated that the tumor weight in C26 carcinoma‐transplanted mice was significantly smaller at day 16 post‐implantation in the whey peptide‐based enteral diet group (1.36 ± 0.54 g) than in the control group (1.83 ± 0.89 g) (p < 0.05). The whey peptide‐based enteral diet group exhibited higher tumor cell apoptosis, lower cell proliferation, and inactive angiogenesis indicating by higher degree of TUNEL, lower positive rates of Ki‐67, VEGF, and CD34 than control group. It also attenuated inflammatory cell infiltration of spleen and liver as indicated by the decreased spleen index (10.89 ± 2.06 vs. 12.85 ± 2.92, p < 0.05) and increased liver index (58.09 ± 11.37 vs. 53.19 ± 6.67, p < 0.05) in the whey peptide‐based enteral diet group than the control diet group. These results proved the inhibitory effect of the whey peptide‐based enteral diet on tumor growth, which might be attributed to the whey peptides component. Practical Application: A whey peptide‐based enteral diet (MEIN®), containing cheese whey and multiple nutrients, was selected to verify the anti‐tumor effect by animal experiments. The tumor weight growth, tumor cell proliferation, inflammatory cell infiltration of spleen and liver in tumor model mice was significantly attenuated by the whey peptide‐based enteral diet, that might be attributed to its whey peptides component. These results provided an additive direction for cancer therapy and need a further study including clinical trials. [ABSTRACT FROM AUTHOR]

In this study, the second-order model, Fick's second law of diffusion, and the Peleg model were used to evaluate the extraction kinetic model of polysaccharide (CPP) from Codonopsis pilosula. The characteristic functional groups, surface structure, and physical and chemical properties of CPP were analyzed by multi-spectroscopic and microscopic techniques. The results showed that the extraction process agreed well with the second-order model, Fick's second diffusion law, and Peleg model. Rheological tests showed that CPP exhibited different viscosity changes under different conditions (Solution viscosity was inversely proportional to temperature, time, etc.; proportional to polysaccharide concentration, Na+ content, etc.). CPP was composed of molecular aggregates composed of small particles, with more pore structure and basically completely decomposed at 130 °C. The hypoglycemic study showed that CPP had a strong inhibitory effect on α-glycosidase than α-amylase. The morphology and subsequent structural features, anti-diabetic potential, and rheological properties of CPP were revealed to provide a theoretical basis for the development of pharmaceutical preparations or health food and functional food for the treatment of diabetes. [ABSTRACT FROM AUTHOR]

Precipitate free zones (PFZs) near grain boundaries generally soften alloys. The quenching rate after solution treatment is an important factor influencing the width of PFZs in Al-Mg-Si-Cu alloy. This study explored the effects of high quenching rates on the grain boundary microstructures and mechanical properties of an Al-Mg-Si-Cu alloy. Samples of various thickness were quenched in water at room temperature and in ethylene glycol at −40 °C, respectively. The results showed that the rapidly quenched samples at −40 °C exhibited better comprehensive mechanical properties than the water-quenched samples. Transmission electron microscopy studies revealed the rapidly quenched samples had wider PFZs, shorter intragranular precipitates, and larger grain boundary precipitates (GBPs) than water-quenched samples. It is proposed that when the quenching rate exceeds the critical cooling rate, e.g., in water quenching or rapid quenching, the formation of PFZs is controlled by the solute depletion mechanism rather than the vacancy depletion mechanism. The nucleation and growth of GBPs thus lead to the depletion of solute atoms, resulting in wider PFZs rather than thinner PFZs according to previous knowledge. This research provides valuable insights into the application of rapid quenching technology for modifying alloys' microstructures and properties. [ABSTRACT FROM AUTHOR]

Understanding how extroversion diversity influences group service innovation helps hospitality firms achieve service excellence. We developed a multilevel model of the link between extroversion diversity and group service innovation and the mediation and moderation mechanisms underlying the direct relationship. We collected data from China and Australia. We utilized multilevel structural equation modeling for model validation. Results from both samples demonstrated that extroversion diversity was positively related to group service innovation. Creative role identity was a mediator between extroversion diversity and group service innovation. Chinese result showed that adhocracy culture positively moderated the link between creative role identity and group service innovation. However, adhocracy culture was not a moderator on such a link among Australian employees. Therefore, we advanced the stream of diversity innovation in the hospitality discipline and offer managers suggestion to improve service innovation among work groups by building group diversity via recruitment and trainings. 了解外向型多样性如何影响集团服务创新, 有助于酒店公司实现卓越服务. 我们开发了外向多样性和群体服务创新之间联系的多层次模型, 以及直接关系背后的中介和调节机制. 我们收集了来自中国和澳大利亚的数据. 我们利用多级结构方程建模进行模型验证. 两个样本的结果都表明, 外向多样性与群体服务创新呈正相关. 创造性角色认同是外向多样性和群体服务创新之间的中介. 中国的研究结果表明, 专治文化对创造性角色认同和群体服务创新之间的联系起到了正向调节作用. 然而, 对于澳大利亚员工之间的这种联系, 专治文化并不是一个调节因素. 因此, 我们在酒店学科中提出了多元化创新流, 并为管理者提供建议, 通过招聘和培训建立团队多样性, 以提高工作团队之间的服务创新. [ABSTRACT FROM AUTHOR]

The use of solar-driven interfacial evaporation for seawater desalination and wastewater treatment is a promising solution to the pressing freshwater crisis. However, the challenge of developing low-cost, easy-to-make, scalable, and high-performance evaporators for efficient steam generation and stable desalination remains enormous. Herein, a cellulose-based carbon paper (CBCP) with outstanding flexibility and structural stability was successfully prepared by a simple and scalable strategy. The formation of ice crystals during the freeze-drying process effectively enlarges and links the pores among cellulose-based fibers, which would facilitate the evaporation and salt-rejecting capability of the as-obtained photothermal paper. The hierarchical porous structure, high light absorption, and excellent solar-thermal conversion capability give CBCP superior interfacial evaporation performance to produce clean water from a wide range of water sources, including real seawater, high salt wastewater, and dye-contained wastewater. The evaporator achieves a high evaporation rate of 1.25 kg m−2 h−1 (energy conversion efficiency of 80.6%) for real seawater under one sun irradiation and has good salt-rejecting capability. During 10 evaporation cycles (100 h in total), the obtained evaporation rate keeps constant around 1.31 kg m−2 h−1. In addition, about 7.7 kg m−2 of freshwater was produced from seawater per day in the outdoor evaporation test. These significant advantages will give CBCP great potential for practical solar-assisted desalination and wastewater purification. [ABSTRACT FROM AUTHOR]

The COVID-19 pandemic caused by the SARS-CoV-2 virus has resulted in millions of deaths worldwide. The disease presents with various manifestations that can vary in severity and long-term outcomes. Previous efforts have contributed to the development of effective strategies for treatment and prevention by uncovering the mechanism of viral infection. We now know all the direct protein–protein interactions that occur during the lifecycle of SARS-CoV-2 infection, but it is critical to move beyond these known interactions to a comprehensive understanding of the "full interactome" of SARS-CoV-2 infection, which incorporates human microRNAs (miRNAs), additional human protein-coding genes, and exogenous microbes. Potentially, this will help in developing new drugs to treat COVID-19, differentiating the nuances of long COVID, and identifying histopathological signatures in SARS-CoV-2-infected organs. To construct the full interactome, we developed a statistical modeling approach called MLCrosstalk (multiple-layer crosstalk) based on latent Dirichlet allocation. MLCrosstalk integrates data from multiple sources, including microbes, human protein-coding genes, miRNAs, and human protein–protein interactions. It constructs "topics" that group SARS-CoV-2 with genes and microbes based on similar patterns of co-occurrence across patient samples. We use these topics to infer linkages between SARS-CoV-2 and protein-coding genes, miRNAs, and microbes. We then refine these initial linkages using network propagation to contextualize them within a larger framework of network and pathway structures. Using MLCrosstalk, we identified genes in the IL1-processing and VEGFA–VEGFR2 pathways that are linked to SARS-CoV-2. We also found that Rothia mucilaginosa and Prevotella melaninogenica are positively and negatively correlated with SARS-CoV-2 abundance, a finding corroborated by analysis of single-cell sequencing data. Author summary: Our research aimed to understand the full interactome of SARS-CoV-2 infection and develop new treatments for COVID-19. Using a statistical modeling approach called MLCrosstalk, we identified linkages between SARS-CoV-2, human genes, miRNAs, and microbes. Our findings suggest that certain human genes in the IL1-processing and VEGFA–VEGFR2 pathways are linked to SARS-CoV-2, and that the abundance of Rothia mucilaginosa and Prevotella melaninogenica is positively and negatively correlated with SARS-CoV-2 abundance, respectively. Our work offers a unique approach to analyzing the interactions between the virus and various components, with the potential to improve our strategies for treating and preventing COVID-19. [ABSTRACT FROM AUTHOR]

Jujubosides are the major medicinal ingredients of Ziziphi Spinosae Semen (the seed of wild jujube). To date, a complete understanding of jujuboside's metabolic pathways has not been attained. This study has systematically identified 35 β-glucosidase genes belonging to the glycoside hydrolase family 1 (GH1) using bioinformatic methods based on the wild jujube genome. The conserved domains and motifs of the 35 putative β-glucosidases, along with the genome locations and exon–intron structures of 35 β-glucosidase genes were revealed. The potential functions of the putative proteins encoded by the 35 β-glucosidase genes are suggested based on their phylogenetic relationships with Arabidopsis homologs. Two wild jujube β-glucosidase genes were heterologously expressed in Escherichia coli, and the recombinant proteins were able to convert jujuboside A (JuA) into jujuboside B (JuB). Since it has been previously reported that JuA catabolites, including JuB and other rare jujubosides, may play crucial roles in the jujuboside's pharmacological activity, it is suggested that these two proteins can be used to enhance the utilization potential of jujubosides. This study provides new insight into the metabolism of jujubosides in wild jujube. Furthermore, the characterization of β-glucosidase genes is expected to facilitate investigations involving the cultivation and breeding of wild jujube. [ABSTRACT FROM AUTHOR]

Van der Waals semiconductor heterostructures (VSHs) composed of two or more two-dimensional (2D) materials with different band gaps exhibit huge potential for exploiting high-performance multifunctional devices. The application of 2D VSHs in atomically thin devices highly depends on the control of their carrier type and density. Herein, on the basis of comprehensive first-principles calculations, we report a new strategy to manipulate the doping polarity and carrier density in a class of 2D VSHs consisting of atomically thin transition metal dichalcogenides (TMDs) and α-In2X3 (X = S, Se) ferroelectrics via switchable polarization field. Our calculated results indicate that the band bending of In2X3 layer driven by the FE polarization can be utilized for engineering the band alignment and doping polarity of TMD/In2X3 VSHs, which enables us to control their carrier density and type of the VSHs by the orientation and magnitude of local FE polarization field. Inspired by these findings, we demonstrate that doping-free p—n junctions achieved in MoTe2/In2Se3 VSHs exhibit high carrier density ( 10 1 3 − 10 1 4 cm − 2 ), and the inversion of the VHSs from n—p junctions to p—i—n junctions has been realized by the polarization switching from upward to downward states. This work provides a nonvolatile and nondestructive doping strategy for obtaining programmable p—n van der Waals (vdW) junctions and opens the possibilities for self-powered and multifunctional device applications. [ABSTRACT FROM AUTHOR]

Purpose: Innovation for service contributes to service quality and customer satisfaction, and further benefits service-centered organizations to sustain competitive advantages. However, concurrent mediating and moderating mechanisms underlying innovation for service at both the group and individual levels have been scarcely investigated. The purpose of this study is to explore multilevel mediating and moderating mechanisms behind the relationship between dual-level transformational leadership (TFL) and innovation for service at the group and individual levels. Design/methodology/approach: Data were collected from two countries (i.e. China and Australia). Multilevel structural equation modeling was employed to validate the research model. Bootstrapping with 5,000 replications and latent moderated structural equation modeling were used to respectively examine the mediating and moderating mechanisms. Findings: The cross-national results showed that task interdependence and creative role identity respectively played as the group-level and individual-level mediating roles between TFL and innovation for service. It was also found that task interdependence played as a cross-level predictor enhancing individual innovation for service. Task interdependence was a moderator on the relationship between individual-level TFL and creative role identity among Australian employees, but not among Chinese employees. The relationship between creative role identity and individual innovation for service was not moderated by task interdependence among both Chinese and Australian employees. Originality/value: This study contributes to advancing the TFL–innovation research through revealing dual-level TFL as the antecedent of innovation for service at both the group and individual levels. It also extends the understandings of the mediating and moderating mechanisms behind this dual-level relationship between TFL and innovation for service. [ABSTRACT FROM AUTHOR]

Free energy calculations for chemical reactions with a steep energy barrier require well defined reaction coordinates (RCs). However, when multiple parallel channels exist along selected RC, the application of conventional enhanced samplings is difficult to generate correct sampling within limited simulation time and thus cannot give correct prediction about the favorable pathways, the relative stability of multiple products or intermediates. Here, we implement the selective integrated tempering sampling (SITS) method with quantum mechanical and molecular mechanical (QM/MM) potential to investigate the chemical reactions in solution. The combined SITS-QM/MM scheme is used to identify possible reaction paths, intermediate and product states, and the free energy profiles for the different reaction paths. Two double proton transfer reactions were studied to validate the implemented method and simulation protocol, from which the independent and correlated proton transfer processes are identified in two representative systems, respectively. This protocol can be generalized to various kinds of chemical reactions for both academic studies and industry applications, such as in exploration and optimization of potential reactions in DNA encoded compound library and halogen or deuterium substitution of the hit discovery and lead optimization stages of drug design via providing a better understanding of the reaction mechanism along the designed chemical reaction pathways. [ABSTRACT FROM AUTHOR]

C27H27Cl2N3O6Ti, monoclinic, P21/c (no. 14), a = 11.609(4) Å, b = 21.476(7) Å, c = 13.504(4) Å, β = 109.881(9)°, V = 3166.2(18) Å3, Z = 4, Rgt(F) = 0.0623, wRref(F2) = 0.1945, T = 100(1) K. [ABSTRACT FROM AUTHOR]

Structures in honeycomb shapes have the configuration of a honeycomb to minimize material usage and to reach minimal cost of material and optimized weight. Thereby, this paper investigates the vibrations of sandwich disk which has imperfect honeycomb core with face sheets of graphene nano-platelets reinforced composite (GPLRC). The core of honeycomb is manufactured of aluminum based on to its high stiffness and low density. In order to have an efficient material constant for the layers of composite, this paper considers the modified Halpin–Tsai theory and the mixture rule. The structure's governing equations of motion are extracted and solved using the Hamilton's principle and generalized differential quadrature method (GDQM), respectively. Then, in order to present the impacts of the patterns of FG, the GPLs' weight fraction, thickness ratio of FG face sheet, GPLs' thickness to length ratio, external to internal radius ratio, the honeycomb core's thickness to internal radius ratio, the compressive and tensile external load on the sandwich disk's frequency with FG-GPLRC face sheet and honeycomb core under a uniform pressure, a parametric research study has been carried out. The results show that the lowest and highest frequency is for FG-O and FG-X patterns, respectively. Another consequence is that the when GPLs are wider, the frequency is much higher, particularly at the initial lGPL/tGPL [ABSTRACT FROM AUTHOR]

The large-scale preparation of Polyehylene terephthalate (PET) hydrolysing enzymes in low-cost is critical for the biodegradation of PET in industry. In the present study, we demonstrate that the post-translational glycosylation of Pichia pastoris makes it a remarkable host for the heterologous expression of PETase from Ideonella sakaiensis 201-F6 (IsPETase). Taking advantage of the abundant N- and O-linked glycosylation sites in IsPETase and the efficient post-translational modification in endoplasmic reticulum, IsPETase is heavily glycosylated during secretory expression with P. pastoris, which improves the specific activity and thermostability of the enzyme dramatically. Moreover, the specific activity of IsPETase increased further after the bulky N-linked polysaccharide chains were eliminated by Endo-β-N-acetylglucosaminidase H (Endo H). Importantly, the partially deglycosylated IsPETase still maintained high thermostability because of the remaining mono- and oligo-saccharide residues on the protein molecules. Consequently, the partially deglycosylated IsPETase was able to be applied at 50 °C and depolymerized raw, untreated PET flakes completely in 2 to 3 days. This platform was also applied for the preparation of a famous variant of IsPETase, Fast-PETase, and the same result was achieved. Partially deglycosylated Fast-PETase demonstrates elevated efficiency in degrading postconsumer-PET trays under 55 °C than 50 °C, the reported optimal temperature of Fast-PETase. The present study provides a strategy to modulate thermostable IsPETase through glycosylation engineering and paves the way for promoting PET biodegradation from laboratories to factories. Polyehylene terephthalate (PET) biodegradation is greatly improved when recombinant IsPETase is expressed in Pichia pastoris and the enzyme's partial removal of N-terminal glycosylation, retaining high thermostability. [ABSTRACT FROM AUTHOR]

Natural gas hydrates are considered a possible sustainable energy source. Various methods have been proposed and developed in the past few decades to exploit hydrate. The purpose of this paper is to review the research advances, application potential, and limitations of hydrate production methods, including four traditional methods (depressurization, thermal stimulation, inhibitor injection, and CO2 replacement), and novel water flow erosion. For the four traditional methods, there still exist many bottlenecks to achieve commercial hydrate production owing to a series of problems such as vast sand production, ice generation, hydrate reformation, lower energy efficiency, and huge water production. For the water flow erosion method, it can be a novel strategy to promote hydrate decomposition by introducing the chemical potential difference and accelerating mass transfer. Significantly, if the traditional methods assist with water flow erosion, the problems such as insufficient decomposition driving force and ice generation are prevented. However, there is always a gap between the experimental results and the practical application of the water flow erosion method. Therefore, future work should be undertaken to investigate the selection criteria of suitable water flow rates for different reservoirs and the ecological security of the hydrate reservoir during the water flow erosion process. [ABSTRACT FROM AUTHOR]

Purpose: Service innovation benefits hospitality organizations' service quality and competitive advantages. However, how and when team culture amplifies team service innovation is still not fully comprehended. Thus, this study aims to reveal the mediation and moderation mechanisms behind the team-level culture and service innovation nexus. Design/methodology/approach: This study used both quantitative and qualitative methods to validate the research model. The authors collected data from leaders and their members working in the hospitality sector in China. Findings: The results demonstrated the positive nexus of developmental culture and team service innovation. This nexus was sequentially mediated by aggregated creative role identity and aggregated creative self-efficacy and was also strengthened by task interdependence. Practical implications: The results indicated that hospitality practitioners should consistently instill the values of developmental culture into their members to trigger their teams' service innovative endeavors. They should also design more tasks requiring intensive teamwork and encourage members to complete these tasks collaboratively. Originality/value: This study advances the understanding of the direct, mediating and moderating effects behind team service innovation. [ABSTRACT FROM AUTHOR]

Methane hydrate (MH) has been viewed as a potential abundant clean energy resource worldwide. Its related technologies play important roles in applications of gas and energy storage, flow assurance of natural gas pipelines etc. Unlike the well-researched stability and decomposition of MH at temperatures above 273 K, the metastability of MH below the ice freezing point, i.e. the anomalous slow decomposition out of thermodynamically stable regions, remains to be unravelled. Studies regarding the influences of ice and supercooled water (SW) on the metastable properties of MH led to varied conclusions, i.e. the as-proposed self-preservation effect and metastable MH–SW–gas equilibrium. In this study, a series of DSC experiments were performed to investigate the thermal stability boundaries and the associated metastable behaviours of MH–ice–gas and MH–SW–gas samples in porous medium. The DSC analysis probed accurate thermal stabilities and characterized decomposition behaviors of the samples, contributing to the hypothesis of potential influences from SW and ice on the metastability of MH. MD simulations were also validated and performed. Active guest–host interactions by the SW layers between MH and gas phases were identified, suggesting probable microscopic configurations related to the metastability of the MH–SW–gas system. Indications of the DSC and MD simulation results call for future high-resolution in situ experimental validations. [ABSTRACT FROM AUTHOR]

The iron–chromium flow battery (ICFB), the earliest flow battery, shows promise for large-scale energy storage due to its low cost and inherent safety. However, there is no specific membrane designed that meets the special requirements of ICFBs. To match the harsh operation parameters of ICFBs, we designed and fabricated a composite membrane with high mechanical, chemical, and thermal stability. In the design, a commercial porous polyethylene membrane is selected as the framework material, offering high mechanical stability and reducing the cost. Meanwhile, the Nafion resin is filled in the pores of a porous membrane, which inhibits the transfer of redox-active ions and creates the proton channels via hydrophobic/hydrophilic phase separation. As a result, the composite membrane exhibits high conductivity, selectivity, and stability, especially with almost no swelling at high operating temperatures. Thus, an ICFB with the prepared membrane exhibits a coulombic efficiency of 93.29% at the current density of 80 mA cm−2 and runs stably for over 300 cycles. This work provides an easy method to fabricate high-performance and low-cost membranes specifically for ICFBs and has the potential to promote the development of ICFBs. [ABSTRACT FROM AUTHOR]

In this study, after optimizing the extraction process of CPP (Codonopsis pilosula polysaccharides), CPPM (CPP microcapsules) were prepared. Subsequently, the structural characteristics and physicochemical properties were studied. The results showed that CPPM is a hollow sac-like structure with rough folds and protuberances and comes in spherical or ellipsoidal shapes with uniform particle size. CPPM has certain swelling degree, low hardness, good adhesion, and stability. Then, the effect of CPPM on wounds repair was investigated by a rat model. The results showed that CPPM could improve the wound healing rate. Histological evaluation showed CPPM could promote neovascularization and fibroblast proliferation. By investigating the healing mechanism, it was found that CPPM increased the hydroxyproline content in granulation tissue and had an excellent antioxidant ability, and then inhibited lipid peroxidation, in addition, it significantly increased the transcript levels of VEGF and miRNA-21 genes, indicating that CPPM play an influential role in vascular remodeling during wound healing by up-regulating the expression of VEGF and miRNA-21 genes. [ABSTRACT FROM AUTHOR]

Intrinsic solubility is a critical property in pharmaceutical industry that impacts in-vivo bioavailability of small molecule drugs. However, solubility prediction with Artificial Intelligence(AI) are facing insufficient data, poor data quality, and no unified measurements for AI and physics-based approaches. We collect 7 aqueous solubility datasets, and present a dataset curation workflow. Evaluating the curated data with two expanded deep learning methods, improved RMSE scores on all curated thermodynamic datasets are observed. We also compare expanded Chemprop enhanced with curated data and state-of-art physics-based approach using pearson and spearman correlation coefficients. A similar performance on pearson with 0.930 and spearman with 0.947 from expanded Chemprop is achieved. A steadily improved pearson and spearman values with increasing data points are also illustrated. Besides that, the computation advantage of AI models enables quick evaluation of a large set of molecules during the hit identification or lead optimization stages, which helps further decision making within the time cycle at drug discovery stage. [ABSTRACT FROM AUTHOR]

2D van der Waals (vdW) p‐n junctions based on vertically stacked atomically thin semiconductor materials have shown tremendous potential in high‐performance integrated electronics and optoelectronics. However, unlike traditional semiconductors, the conventional doping methods to achieve p‐type and n‐type doping in 2D semiconductors remain a large challenge due to their ultrathin structures with limited physical space. Here, by means of density functional theory computations, a nonvolatile doping strategy to obtain self‐defined p‐n junctions in 2D vdW heterostructures created by assembling monolayer transition metal dichalcogenides (TMDs) on polar semiconductors (PSs) is reported. The calculated results show that the quantum‐confined Stark effect causes the band inclination of 2D PSs along the polarization direction, which allows to manipulate the type of band alignment and spatial distribution of carriers in the heterostructures via the polarization modulation. In particular, the realization of nonvolatile p‐n junctions in type‐III TMD/PS heterostructures with ultrahigh carrier concentration (≈1013‐ 1014 cm‐2) is demonstrated, and the spatial distribution of charge carriers in the heterostructures can be tuned by the polarization switching. This work provides a nondestructive doping strategy to obtain programmable vdW p‐n junctions with high carrier concentration and band‐engineering approach for the development of versatile 2D electronics and optoelectronics. [ABSTRACT FROM AUTHOR]

Purpose: Service innovative behavior from employees helps hospitality organizations gain a competitive advantage and sustain business flourishment. Although group diversity has been demonstrated as a predictor of employee outcomes, whether group diversity in terms of extraversion and openness enhances employee service innovative behavior remains a gap. This study aims to fill this gap by developing a multilevel model of the direct relationship between group diversity in terms of extraversion and openness and employee service innovative behavior and also the mediations and moderations behind the relationship. Design/methodology/approach: The authors collectd data from 44 Chinese hospitality teams. The research model was validated by multilevel structural equation modeling. Findings: Results showed that both group extraversion diversity and group openness diversity fostered employee service innovative behavior via creative self-efficacy. Developmental culture strengthened the effectiveness of group openness diversity on creative self-efficacy and the effectiveness of creative self-efficacy on employee service innovative behavior. Nevertheless, developmental culture did not strengthen the effectiveness of group extraversion diversity on creative self-efficacy. Practical implications: Findings suggest that managers and team leaders from hospitality organizations can elicit employee service innovative behavior through increasing group diversity in terms of extraversion and openness. Hospitality practitioners also should understand that employees' confidence for creativity is able to channel group diversity into employee service innovative endeavors. Moreover, building developmental culture is essential for hospitality teams to strengthen the effect of group diversity on innovating services. Originality/value: This study expands the diversity-innovation research through unfolding both the mediations and the moderations behind the link between group diversity in terms of extraversion and openness and employee service innovative behavior. [ABSTRACT FROM AUTHOR]

Monolayer transition metal dichalcogenide (TMD) alloys with tunable band gaps exhibit huge potential in nanoelectronics, optoelectronics, and photonics. The scalable production of uniform atomically thin TMD alloys is a key step for the realization of their device applications but remains a large challenge so far. Here, we report oxygen-assisted chemical vapor deposition (CVD) of uniform atomically thin MoS2(1–x)Se2x semiconductor alloys via a vertical Mo-precursor supply strategy. The growth scheme leads to the formation of highly crystalline MoS2(1–x)Se2x monolayer films within a short growth time of 8 min, which benefits from a stable and homogeneous Mo-precursor feeding environment and the synergic effect of NaBr and oxygen carrier on the growth. The high-resolution spectral characterizations and density functional theory calculations demonstrate that the chemical composition of the as-grown MoS2(1–x)Se2x monolayers can be continuously tuned from x = 0 to 1, leading to the corresponding band gap being gradually changed from 1.81 to 1.55 eV. This work provides an efficient strategy to obtain large-area uniform MoS2(1–x)Se2x monolayer alloys with tunable compositions and optical properties, which is essential for driving their applications in various functional optoelectronic devices, especially for high-performance flexible photodetectors. [ABSTRACT FROM AUTHOR]

As an efficient drug carrier, exosome has been widely used in the delivery of genetic drugs, chemotherapeutic drugs, and anti-inflammatory drugs. As a genetic drug carrier, exosomes are beneficial to improve transfection efficiency and weaken side effects at the same time. Here, we use genetic engineering to prepare engineered exosomes (miR-449a Exo) that can actively deliver miR-449a. It was verified that miR-449a Exo had good homology targeting capacity and was specifically taken up by A549 cells. Moreover, miR-449a Exo had high delivery efficiency of miR-449a in vitro and in vivo. We demonstrated that miR-449a Exo effectively inhibited the proliferation of A549 cells and promoted their apoptosis. In addition, miR-449a Exo was found to control the progression of mouse tumors and prolong their survival in vivo. Our research provides new ideas for exosomes to efficiently and actively load gene drugs, and finds promising methods for the treatment of non-small cell lung cancer. [ABSTRACT FROM AUTHOR]

Background: Fluorochloridone (FLC), a selective pyrrolidone herbicide, has been recognized as a potential endocrine disruptor and reported to induce male reproductive toxicity, but the underlying mechanism is unclear. The aim of this study was to investigate the mechanism of FLC-induced reproductive toxicity on male mice with particular emphasis on the role of autophagy in mice' TM4 Sertoli cells. Methods: Adult C57BL/6 mice were divided into one control group (0.5% sodium carboxymethyl cellulose), and four FLC-treated groups (3,15,75,375 mg/kg). The animals (ten mice per group) received gavage for 28 days. After treatment, histological analysis, sperm parameters, the microstructure of autophagy and the expression of autophagy-associated proteins in testis were evaluated. Furthermore, to explore the autophagy mechanism, TM4 Sertoli cells were treated with FLC (0,40,80,160 μM) in vitro for 24 h. Cell activity and cytoskeletal changes were measured by MTT assay and F-actin immunofluorescence staining. The formation of autophagosome, accumulation of reactive oxygen species (ROS), expression of autophagy marker proteins (LC3, Beclin-1 and P62) and AKT-related pathway proteins (AKT, mTOR) were observed. The ROS scavenger N-acetylcysteine (NAC) and AKT agonist (SC79) were used to treat TM4 cells to observe the changes of AKT-mTOR pathway and autophagy. Results: In vivo, it showed that FLC exposure caused testicular injuries, abnormality in epididymal sperm. Moreover, FLC increased the formation of autophagosomes, the accumulation of LC3II/LC3I, Beclin-1 and P62 protein, which is related to the degradation of autophagy. In vitro, FLC triggered TM4 cell autophagy by increasing the formation of autophagosomes and upregulating of LC3II/LC3I, Beclin-1 and P62 levels. In addition, FLC induced ROS production and inhibited the activities of AKT and mTOR kinases. The Inhibition of AKT/mTOR signaling pathways and the activation of autophagy induced by FLC could be efficiently reversed by pretreatment of NAC. Additionally, decreased autophagy and increased cell viability were observed in TM4 cells treated with SC79 and FLC, compared with FLC alone, indicating that FLC-induced autophagy may be pro-death. Conclusion: Taken together, our study provided the evidence that FLC promoted autophagy in TM4 Sertoli cells and that this process may involve ROS-mediated AKT/mTOR signaling pathways. [ABSTRACT FROM AUTHOR]

Aim of present study was to investigate the interaction of coomassie brilliant blue G-250 (CBBG-250) with bovine serum albumin (BSA) by the multispectroscopic methods. Fluorescence-data showed that the complex of BSA-CBBG-250 forming made the intrinsic fluorescence quenching of BSA by CBBG-250 interaction. BSA also could interact with CBBG-250 and the CBBG-BSA complexes formed in a molar ratio of 1:1. UV–Vis results displayed that the apparent binding (association) constant Ka of CBBG-250 with BSA was 5.03 × 104 (298 K), 3.04 × 104 (303 K), 2.84 × 104 (308 K) and 1.99 × 104 (313 K) L mol−1 at different temperatures, respectively. The enthalpy change (△H) and entropy change (△S) were respectively calculated to be − 45.32 kJ mol−1 and − 139.18 J mol−1 K−1, indicating that the hydrogen bonds and Van der Waals forces played dominant roles in the interaction. The results showed that the diphenylamine structure and amino acid residues in the Coomassie Brilliant Blue G-250 had a strong Van der Waals force. The phenyl sulphonic acid group undergoes electrostatic interactions and hydrogen bond interactions with basic amino acids; the compound Coomassie Brilliant Blue G-250 can form a stable complex with BSA. [ABSTRACT FROM AUTHOR]

Background: Dibutyl phthalate (DBP) is an environmental endocrine disruptor detected in water, soil, and other environmental media frequently. Growing concerns regarding DBP exposure focus on toxicity to male reproduction. Reports about the developmental toxicity of paternal DBP exposure are rare. In this study, we investigated the developmental toxicity of paternal exposure to DBP on offspring in zebrafish. Methods: Adult male zebrafish with normal reproductive function were exposed to 0.2, 0.6, 1.8 mg/L of DBP or acetone solvent control for 30 days, and then mated with females. Thirty embryos per group were randomly selected to be observed, and malformations were recorded and photographed. The mating and observations were repeated three times, for a total of 90 embryos per group. Results: The results showed that the percentage of malformations, such as edema and a bent trunk, was increased in the 0.6 and 1.8 mg/L DBP exposure groups, the heart rate and spontaneous contraction decreased in the 0.6 and 1.8 mg/L DBP exposure groups and migration of primordial germ cells was disrupted in some F1 embryos in all DBP exposure group after paternal exposure. The axial skeleton was affected in some F1 adults in the 1.8 mg/L DBP exposure group. Conclusions: Our findings demonstrate the developmental toxicity of paternal DBP exposure in zebrafish. [ABSTRACT FROM AUTHOR]

Multiscale simulation study results of multilayer structures consisting of graphene sheets with embedded Pt nanoparticles is reported. Density functional theory is used to understand the energetics of Pt–graphene interfaces and provide reference data for the parameterization of a Pt–graphene interaction potential. Molecular dynamics simulations then provide the conformation and energetics of graphene sheets with embedded Pt nanoparticles of varying density, form, and size. These results are interpreted using a continuum mechanical model of sheet deformation, and serve to parameterize a meso‐scale Monte Carlo model to investigate the question under which conditions the free volume around the Pt nanoparticles forms a percolating cluster, such that the structures can be used in catalytic applications. This article is concluded with a discussion of potential applications of such multilayer structures. [ABSTRACT FROM AUTHOR]

Background: The abnormal expression of RMRP and miR-613 was respectively associated with the pathogenesis of lung cancer, but the role of the RMRP/miR-613 axis in NSCLC has not been studied. Methods: In this report, we measured the levels of RMRP in clinical NSCLC samples and cell lines. The target gene of RNA was predicted by online tools and verified by Luciferase reporter assay. Moreover, the function and regulatory mechanism of RMRP in the progression of cancer were further investigated. Results: Our data showed that the expression of RMRP in NSCLC tissues and cell lines was both up-regulated. Functionally, RMRP promoted the proliferation and metastasis of A549 and H1299 cells. Luciferase reporter assay confirmed that RMRP was the sponger of miR-613, and NFAT5 is the direct target of miR-613. Functional acquisition and loss-of-function strategies further confirmed that RMRP induces the up-regulation of NFAT5 expression through competitive binding with miR-613, leading to promote the progression and metastasis potential of lung cancer cells. Conclusion: Collectively, our findings emphasized the importance of RMRP in the development of NSCLC, which may provide a new therapeutic target and potential diagnostic biomarker for NSCLC therapy. [ABSTRACT FROM AUTHOR]

Two-dimensional (2D) atomically thin gallium nitride (GaN) nanosheets have attracted great interest in nanoelectronics and optoelectronics due to their deep-ultraviolet emission, high electron mobility, and strong excitonic effect. The realization of high-performance GaN-based devices depends on the formation of metal–semiconductor junctions (MSJs) with low-resistance Ohmic contact. On the basis of ab initio density-functional theory calculations, we show the possibility to attain Schottky-barrier-free electron (or hole) injection to 2D GaN by using MXenes (M2XT2, M = Hf, Nb, Zr; X = C, N; T = O, F, OH) as metal electrodes. Our results demonstrate that the electronic structures and Schottky barrier heights (SBHs) of 2D MXene/GaN heterojunctions can be tuned by the thickness and polarity of GaN sheets and surface termination of MXenes. Moreover, we reveal that the SBHs of these MSJs inherently depend on the screening effect of MXenes on the polarization of GaN and their carrier tunneling barriers are strongly related to the interfacial coupling strength. Based on the computed SBHs and tunneling probabilities, OH-terminated MXenes are identified as the most promising electrodes for the formation of low-resistance and high-speed contacts with 2D GaN. [ABSTRACT FROM AUTHOR]

Rice wine, a traditional fermented alcoholic beverage in China, is produced with grains such as rice, which are fermented with saccharifying starter-koji. Its flavor quality is closely associated to the starter culture-koji, which is made by mixing botanical materials with high-class glutinous rice in certain ecological context. However, there are few reports on the microbial community structure of rice wine koji. In this paper, bacterial community structures of rice wine koji were analyzed using 16S rRNA gene sequencing based on Illumina MiSeq high-throughput technology in 20 samples collected from Xiaogan area, Hubei province and Dazhu area, Sichuan province (10 from each area). We found rice wine koji flora mainly consisted of Weissella, Lactobacillus, Lactococcus, Bacillus, Enterococcus, and Cronobacter, with relative abundances of 29.49%, 10.93%, 8.85%, 4.75%, 1.16% and 1.15%, respectively, as well as an accumulative average relative abundance of 58.71%. They all belonged to Firmicutes and Proteobacteria—the two known dominant genus. Genus-level PCA (Principal component analysis) and OTU-level PCoA (Principal coordinates analysis) based on unweighted UniFrac distances showed that the bacterial community structure differed significantly between the samples from the 2 areas. 7 OTUs were detected in all samples, accounting for 4.4% of the total qualified assembly. Among the 7 OTUs, 3 OTUs were identified as Enterococcus, 2 OTUs were identified as Cronobacter, 1 OTU was identified as Bacillus and 1 OTU was identified as Alkaliphilus. Fifty-eight lactic acid bacteria (LAB) strains were isolated from the 20 koji samples with traditional microbial methods. Among them, Enterococcus faecium and Pediococcus pentosaceus were the dominant LAB isolates, with relative abundances of 51.72% and 31.03%. Despite the differences, a large number of shared bacteria were detected in samples from the two areas. [ABSTRACT FROM AUTHOR]

Pairwise‐based methods such as the free energy perturbation (FEP) method have been widely deployed to compute the binding free energy differences between two similar host–guest complexes. The calculated pairwise free energy difference is either directly adopted or transformed to absolute binding free energy for molecule rank ordering. We investigated, through both analytic derivations and simulations, how the selection of pairs in the experiment could impact the overall prediction precision. Our studies showed that (1) the estimated absolute binding free energy (ΔG^) derived from calculated pairwise differences (ΔΔG) through weighted least squares fitting is more precise in prediction than the pairwise difference values when the number of pairs is more than the number of ligands and (2) prediction precision is influenced by both the total number of pairs and the specifically selected pairs, the latter being critically important when the number of calculated pairs is limited. Furthermore, we applied optimal experimental design in pair selection and found that the optimally selected pairs can outperform randomly selected pairs in prediction precision. In an illustrative example, we showed that, upon weighing ligand structure similarity into design optimization, the weighted optimal designs are more efficient than the literature reported designs. This work provides a new approach to assess retrospective pairwise‐based prediction results, and a method to design new prospective pairwise‐based experiments for molecular lead optimization. © 2019 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]