Dual-Path Graph Neural Network with Adaptive Auxiliary Module for Link Prediction.

Link prediction, which has important applications in many fields, predicts the possibility of the link between two nodes in a graph. Link prediction based on Graph Neural Network (GNN) obtains node representation and graph structure through GNN, which has attracted a growing amount of attention recently. However, the existing GNN-based link prediction approaches possess some shortcomings. On the one hand, because a graph contains different types of nodes, it leads to a great challenge for aggregating information and learning node representation from its neighbor nodes. On the other hand, the attention mechanism has been an effect instrument for enhancing the link prediction performance. However, the traditional attention mechanism is always monotonic for query nodes, which limits its influence on link prediction. To address these two problems, a Dual-Path Graph Neural Network (DPGNN) for link prediction is proposed in this study. First, we propose a novel Local Random Features Augmentation for Graph Convolution Network as a baseline of one path. Meanwhile, Graph Attention Network version 2 based on dynamic attention mechanism is adopted as a baseline of the other path. And then, we capture more meaningful node representation and more accurate link features by concatenating the information of these two paths. In addition, we propose an adaptive auxiliary module for better balancing the weight of auxiliary tasks, which brings more benefit to link prediction. Finally, extensive experiments verify the effectiveness and superiority of our proposed DPGNN for link prediction.

Role of lncRNAs in the pathogenesis of sepsis and their clinical significance.

Sepsis is a fatal organ dysfunction caused by the host's uncontrolled response to infection, with high morbidity and mortality. Early diagnosis and intervention are the most effective methods to reduce the mortality due to sepsis. However, there is still a lack of definite biomarkers or intervention targets for the diagnosis, evaluation, prognosis, and treatment of sepsis. Long non-coding RNAs (lncRNAs) are a type of non-coding transcript with a length ranging from 200 to 100,000 nucleotides. LncRNAs mainly locate in the cytoplasm and nucleus and participate in various signaling pathways related to inflammatory reactions and organ dysfunction. Recent studies have reported that lncRNAs are involved in regulating the pathophysiological process of sepsis. Some classical lncRNAs have been confirmed as promising biomarkers to evaluate the severity and prognosis of sepsis. This review summarizes the mechanical studies on lncRNAs in sepsis-induced acute lung, kidney, myocardial, and liver injuries, analyzes the role of lncRNAs in the pathogenesis of sepsis, and explores the possibility of lncRNAs as potential biomarkers and intervention targets for sepsis-induced multiple organ dysfunction.

A collaborative diffusion mechanism of multiple atoms during Cu-Ag bimetal surface reconstruction.

The reconstruction of bimetals under reaction conditions is critical for precisely controlling the catalytic performance of bimetallic catalysts. The surface diffusion mechanisms of Cu@Ag nanoparticles before and after CO adsorption were studied in this work. The diffusion patterns with the lowest energy barrier were determined by using ab initio molecular dynamics and meta-dynamics simulations. The effects of nanoparticle size, surface species and CO adsorption were taken into account. We present a mechanism of multiple atom collaborative diffusion during Cu@Ag bimetal reconstruction: surface atoms diffuse outward to form adatoms first, with nearby atoms occupying the original position of the outward diffused atom, and the outward diffusion can accelerate the inward diffusion of nearby surface atoms. The surface diffusion mechanisms of Cu@Ag under a CO atmosphere are different from those of Pd@Au that we previously presented, due to the different diffusion abilities of metal atoms. Our study provides a potential strategy to control the beginning of reconstruction to change the stability of bimetals under reaction conditions.

Gas-Dependent Active Sites on Cu/ZnO Clusters for CH3OH Synthesis.

This study describes an instantaneously gas-induced dynamic transition of an industrial Cu/ZnO/Al2O3 catalyst. Cu/ZnO clusters become "alive" and lead to a promotion in reaction rate by almost one magnitude, in response to the variation of the reactant components. The promotional changes are functions of either CO2-to-CO or H2O-to-H2 ratio which determines the oxygen chemical potential thus drives Cu/ZnO clusters to undergo reconstruction and allows the maximum formation of Cu-Zn2+ sites for CH3OH synthesis.

Dredging the Charge-Carrier Transfer Pathway for Efficient Low-Dimensional Ruddlesden-Popper Perovskite Solar Cells.

Low-dimensional Ruddlesden-Popper (LDRP) perovskites still suffer from inferior carrier transport properties. Here, we demonstrate that efficient exciton dissociation and charge transfer can be achieved in LDRP perovskite by introducing γ-aminobutyric acid (GABA) as a spacer. The hydrogen bonding links adjacent spacing sheets in (GABA)2 MA3 Pb4 I13 (MA=CH3 NH3 + ), leading to the charges localized in the van der Waals gap, thereby constructing "charged-bridge" for charge transfer through the spacing region. Additionally, the polarized GABA weakens dielectric confinement, decreasing the (GABA)2 MA3 Pb4 I13 exciton binding energy as low as ≈73 meV. Benefiting from these merits, the resultant GABA-based solar cell yields a champion power conversion efficiency (PCE) of 18.73 % with enhanced carrier transport properties. Furthermore, the unencapsulated device maintains 92.8 % of its initial PCE under continuous illumination after 1000 h and only lost 3 % of its initial PCE under 65 °C for 500 h.

Circular RNAs in the pathogenesis of sepsis and their clinical implications: A narrative review.

INTRODUCTION: Sepsis is defined as a life-threatening complication that occurs when the body responds to an infection attacking the host. Sepsis rapidly progresses and patients deteriorate and develop septic shock, with multiple organ failure, if not promptly treated. Currently no effective therapy is available for sepsis; therefore, early diagnosis is crucial to decrease the high mortality rate. Genome-wide expression analyses of patients in critical conditions have confirmed that the expression levels of the majority of genes are changed, suggesting that the molecular basis of sepsis is at the gene level. This review aims to elucidate the role of circular (circ) RNAs in the pathogenesis of sepsis and sepsis-induced organ damage. In addition, the feasibility of using circRNAs as novel diagnostic biomarkers for sepsis is also discussed, as well as circRNA-based therapy. METHOD: This narrative review is based on a literature search using Medline database. Search terms used were "circular RNAs and sepsis", "circRNAs and sepsis", "non-coding RNAs and sepsis", "ncRNAs and sepsis", "circRNAs and septic pathogenesis", "circRNAs and septic model", "circRNAs and septic shock" and "circRNAs, biomarker, and sepsis". RESULTS: Numerous studies indicate that circRNAs might exert pivotal roles in regulating the immune system of the host against various pathogens, such as bacteria and viruses. Dysregulation of circRNA expression levels has been confirmed as an early event in sepsis and associated with the inflammatory response, immunosuppression and coagulation dysfunction. This impairment in regulation eventually leads to multiple organ dysfunctions, including of the kidneys, lungs and heart. CONCLUSION: By investigating the regulation of circRNAs in sepsis, new molecular targets for the diagnosis and intervention of sepsis can be identified. Such an understanding will be important for the development of therapeutic drugs.

Fast Imaging of Mitochondrial Thioredoxin Reductase Using a Styrylpyridinium-Based Two-Photon Ratiometric Fluorescent Probe.

Thioredoxin reductase (TrxR) is a pivotal antioxidant enzyme, but there remains a challenge for its fast imaging. This work describes the combination of a hydroxyl styrylpyridinium scaffold as the push-pull fluorophore with a carbonate-bridged 1,2-dithiolane unit as the reaction site to develop a fast mitochondrial TrxR2 probe, DSMP. It manifested a plethora of excellent properties including a rapid specific response (12 min), large Stokes shift (170 nm), ratiometric two-photon imaging, favorable binding with TrxR (Km = 12.5 ± 0.2 µM), and the ability to cross the blood-brain barrier. With the aid of DSMP, we visualized the increased mitochondrial TrxR2 activity in cancer cells compared to normal cells. This offers the direct imaging evidence of the connection between the increased TrxR2 activity and the development of cancer. Additionally, the probe allowed the visualization of the loss in TrxR2 activity in a cellular Parkinson's disease model and, more importantly, in mouse brain tissues of a middle cerebral artery occlusion model for ischemic stroke.

Pseudoroseicyclus tamaricis sp. nov., isolated from seashore sediment of a Tamarix chinensis forest and emended descriptions of the genus Pseudoroseicyclus Park et al. 2016.

An aerobic, Gram-stain-negative, bacterium, designated CLL3-39T was isolated from seashore sediment collected at a Tamarix chinensis forest in the Marine Ecology Special Reserve of Changyi, Shandong Province, PR China. Cells of strain CLL3-39T were olive-shaped and no flagellum was observed. Strain CLL3-39T grew optimally at 33 °C, pH 7.5 and salinity (sea salts) of 40 g l-1. The main fatty acids in the cell membrane of strain CLL3-39T comprised anteiso-C15 : 0 (22.3 %), iso-C15 : 0 (14.0 %), C16 : 0 (9.2 %) and summed feature 8 (contains C18 : 1 ω7c/C18 : 1 ω6c. 26. 7 %). The main polar lipids of CLL3-39T were phosphatidylglycerol, diphosphatidylglycerol and phosphatidylcholine. The respiratory quinone was Q10. The G+C content of the genomic DNA of strain CLL3-39T was 69.6 mol%. The average nucleotide identity between CLL3-39T and Pseudoroseicyclus aestuarii DB-4T was 74.7 % and the in silico DNA-DNA hybridization value was 20.1 %. Phylogenetically, strain CLL3-39T belonged to the genus Pseudoroseicyclus, branching with only one type strain P. aestuarii DB-4T with 96.3 % 16S rRNA gene similarity, followed by Limimaricola cinnabarinus LL-001T (95.2 %). Based on its phenotypic, phylogenetic and chemotaxonomic characteristics, we propose strain CLL3-39T (=MCCC 1A14815T =KCTC 72665T) as a representative of a novel species in the genus Pseudoroseicyclus, for which the name Pseudoroseicyclus tamaricis sp. nov. is proposed.

Metallic Co Nanoarray Catalyzes Selective NH3 Production from Electrochemical Nitrate Reduction at Current Densities Exceeding 2 A cm-2.

Electrochemical nitrate reduction (NITRR) offers a promising alternative toward nitrogen recycling and ammonia production under ambient conditions, for which highly active and selective electrocatalyst is desired. In this study, metallic cobalt nanoarrays as facilely prepared from the electrochemical reduction of Co(OH)2 nanoarrays (NAs) are demonstrated to exhibit unprecedented NH3 producing capability from catalyzing NITRR. Benefitting from the high intrinsic activity of Co0, intimate contact between active species and conductive substrate and the nanostructure which exposes large number of active sites, the Co-NAs electrode exhibits current density of -2.2 A cm-2 and NH3 production rate of 10.4 mmol h-1 cm-2 at -0.24 V versus RHE under alkaline condition and significantly surpasses reported counterparts. Moreover, the close-to-unity (≥96%) Faradaic efficiency (FE) toward NH3 is achieved over wide application range (potential, NO3 - concentration and pH). Density function theory calculation reveals the optimized adsorption energy of NITRR intermediates on Co surface over Co(OH)2. Furthermore, it is proposed that despite the sluggish kinetics of Volmer step (H2O → *H + *OH) which provides protons in conventional hydrogenation mechanism, the proton-supplying water dissociation process on Co surface is drastically facilitated following a concerted water dissociation-hydrogenation pathway.

Developing Push-Pull Hydroxylphenylpolyenylpyridinium Chromophores as Ratiometric Two-Photon Fluorescent Probes for Cellular and Intravital Imaging of Mitochondrial NQO1.

This work highlights the use of push-pull hydroxylphenylpolyenylpyridinium fluorophores coupled with trimethyl lock quinone to engineer the ratiometric two-photon probes for cellular and intravital imaging of mitochondrial NAD(P)H:quinone oxidoreductase 1 (NQO1), a critical antioxidant enzyme responsible for detoxifying quinones. As a typical representative, QBMP showed favorable binding with NQO1 with a Michaelis constant of 12.74 µM and exhibited a suite of superior properties, including rapid response (4 min), large Stokes shift (162 nm), ultralow detection limit (0.9 nM), favorable two-photon cross section for the released fluorophore (70.5 GM), and deep tissue penetration (225 µm) in fixed brain tissues. More importantly, this probe was successfully applied for distinguishing different NQO1-expressing cancer and normal cells, revealing decreased NQO1 activity in a cellular Parkinson's disease model, screening NQO1 inducers as neuroprotective agents, and imaging of NQO1 in live mouse brain.

Paleogeography control of Indian monsoon intensification and expansion at 41 Ma.

As a crucial part of the Asian monsoon stretching from tropical India to temperate East Asia, the Indian monsoon (IM) contributes predominant precipitation over Asian continent. However, our understanding of IM's onset, development and the underlying driving mechanisms is limited. Increasing evidence indicates that the IM began in the Eocene or even the Paleocene and was unexceptionally linked to the early rise of the Tibetan Plateau (TP). These were challenged by the heterogeneous and diachronous uplift of the TP and all the reported records were confined to tropical zone under tropical monsoon driven by the Intertropical Convergence Zone (ITCZ) that is irrelevant to the TP. Therefore, reliable paleoclimatic records from the extra-tropical IM region is crucial to reveal how the tropical IM expanded to subtropical and temperate zones and what driving factors might be related to it. Here we present robust Eocene paleoenvironmental records from central Yunnan (~26°N) in subtropical East Asia. The multiproxy results of two sites demonstrate a consistent sudden switch from a dry environment in the early Eocene to a seasonally wet one at 41 Ma, suggesting a jump of the tropical IM to the southern subtropical zone at 41 Ma. The full collision of India with Asia, and the resulting changes in paleogeography at 41 Ma (closure of the Neotethys sea, retreat of the Paratethys seas, fast northward movement of the southern margin of the TP and rise of the central TP), aided by synchronous Antarctic cooling, might have worked together to drive the IM enhancement and northward expansion.

Dissociative chemisorption of O2 on Agn and Agn-1Ir (n = 3-26) clusters: a first-principle study.

Understanding the interactions between O2 and small metal clusters is of great importance in exploring heterogeneous catalysis particularly involving an oxidation reaction. We herein present the dissociative chemisorption of O2 on Agn and Agn-1Ir clusters (n = 3-26) by using density functional theory calculations. Combining a particle swarm optimization algorithm and a minima hopping method, we have optimized and obtained stable geometric structures of Agn and Agn-1Ir clusters without and with O2 adsorption. Some important physical parameters, including bond length, adsorption energy, dissociation barriers and bader charge, have been systematically calculated for appraising the stability and reactivity of Agn and Agn-1Ir clusters. It is found that the dopant Ir atom can largely enhance the stability and promote the O2 dissociation, especially on small Agn-1Ir clusters (n = 3-10). It is mainly attributed to the dopant Ir atom being completely exposed outside the Ag atoms. For O2 adsorption and dissociation on large Agn-1Ir clusters (n = 11-26), the dissociation barriers are much higher due to the dopant Ir emerging into the core of Agn-1Ir clusters, which is very similar to those on large Agn (n = 11-26). Microkinetic simulation results provide direct evidence for high reaction temperature and pressure effects on improving O2 dissociation on Agn and Agn-1Ir clusters especially for small clusters (n < 10). It is found that the Ag5Ir cluster is the most suitable nanocluster for promoting O2 dissociation at the given reaction temperatures and pressures. Our theoretical work is helpful for the rational design of doped silver nanocluster catalysts in future experiments.

Surface Engineering on Nickel-Ruthenium Nanoalloys Attached Defective Carbon Sites as Superior Bifunctional Electrocatalysts for Overall Water Splitting.

Herein, we report a novel catalyst of nickel-ruthenium alloy nanoparticles (NPs) homogeneously enriched in the wall of multiwalled carbon nanotubes (denoted as NiRu@MWCNTs) via a facile plasma reduction method. The NiRu@MWCNTs exhibits remarkable electrocatalytic activity and stability for the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). The required overpotentials to drive a current density of 10 mA cm-2 (η10) over NiRu@MWCNTs are only 14 and 240 mV, corresponding to Tafel slopes of 32 and 55 mV dec-1 for the HER and OER in alkaline medium, respectively. Furthermore, the NiRu@MWCNTs electrolyzer shows low η10 of 330, 380, and 280 mV in acidic, neutral, and alkaline media, respectively. Density functional theory (DFT) calculations and experimental results reveal that the NiRu alloy NPs attached to the defective and nondefective carbon are the key active sites for the HER and OER, respectively, thus resulting in superior isolated synergistic bifunctional active sites for overall water splitting. Our work provides a promising strategy for efficient synthesis of robust catalysts with specific bifunctional active sites for overall water splitting in a wide pH range, along with deep insight into the catalytic mechanism.

Abnormal subsurface hydrogen diffusion behaviors in heterogeneous hydrogenation reactions.

Hydrogen adsorption and diffusion behaviors on noble metal model catalyst surfaces and into the subsurfaces are of paramount significance in the exploration of novel heterogenous catalytic hydrogenation reactions. We present an in-depth study of hydrogen adsorption on and diffusion into the subsurfaces of three typical 5d noble metals from three-dimensional electronically adiabatic potential energy surfaces (PESs) by interpolating plenty of ab initio density functional theory (DFT) configuration-energy points. The surfaces and subsurfaces regions of the relaxed Ir(100) and (111), Pt(100) and (111), and Au(100) and (111) surfaces, are, respectively, taken into account. For hydrogen adsorption on the (100) surfaces, the lowest adsorption energy site is the Bridge site, instead of the traditional Hollow site. Hydrogen prefers to follow the indirect pathway with a lower diffusion barrier, in the competition with the direct pathway with much higher diffusion barrier. For hydrogen diffusion on the (111) surfaces, hydrogen follows the pathway from Top site to fcc site on the surface and prefers an up-down direct pathway into the subsurface. Importantly, the nudged elastic band (NEB) based on the PESs can reproduce those results calculated from the NEB(DFT) very well. The developed highly-accurate and efficient approach based on the PESs helps us to further investigate the more complex reactant diffusion dynamics at surfaces.

[Sources, Distribution of Main Controlling Factors, and Potential Ecological Risk Assessment for Heavy Metals in the Surface Sediment of Hainan Island North Bay, South China].

The distribution characteristics of the content of As, Cr, Cu, Hg, Pb, Zn, and Cd were researched based on the geochemical analysis of 159 surface sediment samples in Haikou Bay, Puqian Bay, Dongzhai Harbor, and Mulan Bay Mathematical statistics methods were used to interpret the sources of heavy metals, and the main controlling factors for heavy metal distribution were confirmed, having been analyzed qualitatively and semi-quantitatively. The results showed that the average contents of As, Cd, Cr, Cu, Hg, Pb, and Zn were 8.40, 0.06, 32.50, 8.32, 0.02, 18.77, and 35.87 µg·g-1, respectively. High contents of Cr, Cu, Hg, Pb, and Zn are mainly distributed in estuaries and harbors. The content of As increased gradually from south to north in the research area, while Cd gathered mainly in Haikou Bay. The source of Cu, Zn, Hg, Pb, Cr, and Cd in sediment was terrestrial input, which was controlled by anthropogenic pollution and migration of weathered products from mother rock. The source of As could be overseas material input. The grain size of sediment was the main factor controlling the contents of Cu, Zn, Hg, Pb, and Cr, and it was found that sediments with a finer grain size have more heavy metals adsorbed. The high As content was controlled mainly by the natural geological background factor, while the content of Cd reflected the difference in regional pollution caused by differing development in cities. Three surface sediment samples were evaluated as class Ⅱ of the National Marine Sediment Standard due to the content of As, while six surface sediment samples were evaluated as class Ⅱ due to the content of Cr, of which the pollution degree was moderate. The concentrations of Cd, Cu, Hg, Pb, and Zn in all of the 159 sediment samples fall in the Ⅰ class, of which the pollution degree is low. The degree of pollution for seven heavy metals were arranged in the following order:As > Cr > Pb > Zn > Cu > Cd > Hg. The potential ecological risk assessment results indicated that all heavy metals in surface sediment caused low levels of pollution generally, and that each heavy metal element was at a low ecological risk level. The order for the ecological risk of the seven heavy metals was:As > Hg > Cd > Pb > Cu > Cr > Zn; therefore, As was the main ecological risk factor. In general, the potential ecological risk for heavy metals was low, which illustrated that the marine environment in the study area was excellent.

Prognostic role of the pre-treatment platelet-lymphocyte ratio in pancreatic cancer: a meta-analysis.

BACKGROUND AND AIMS: Recently, the pre-treatment platelet-lymphocyte ratio (PLR), which is based on blood parameters, was accepted as a prognostic factor for patients with various cancers. Numerous studies have investigated the prognostic role of the PLR in pancreatic cancer; however, it remains unclear. Therefore, we conducted this meta-analysis to evaluate the relationship between the pre-treatment PLR and overall survival (OS) in pancreatic cancer. MATERIALS AND METHODS: We performed a systematic literature search of the PubMed, Embase and Web of Science databases for relevant studies that explored the prognostic role of the pre-treatment PLR in pancreatic cancer. The hazard ratios (HRs) and 95% confidence intervals (CIs) related to OS were pooled using a random effects model. RESULTS: Fourteen retrospective cohort studies involving 2,260 patients were included in this meta-analysis. Compared with low PLR, high PLR was a predictor of shorter OS (HR = 1.24, 95% CI: 1.10-1.39, I2 = 74%). CONCLUSIONS: In this meta-analysis, high pre-treatment PLR was a bio-predictor of short OS in patients with pancreatic cancer, suggesting that PLR could be used to predict prognosis of patients with pancreatic cancer before treatment. However, additional well-designed and large-scale studies are necessary.

Theoretical insights into the interaction between RunPt13-n (n=4, 7 and 9) clusters and [BMIM]+ based ionic liquids: Effect of anion.

Density functional theory has been performed to systematically study the interactions between RunPt13-n (n=4, 7 and 9) clusters and [BMIM]+ based ionic liquids. Ionic liquids [BMIM][Br], [BMIM][BF4], [BMIM][PF6], [BMIM][CF3SO3], and [BMIM][NTf2] have different effects on the stability of Ru7Pt6. Ionic liquids with median size anions of PF6- and CF3SO3- can better improve the stability of Ru7Pt6 than those with the small anions of Br- and BF4- and large anion of NTf2-. Based on negative relaxation energies, the stabilities of Ru4Pt9, Ru7Pt6, and Ru9Pt4 are all enhanced after interacting with [BMIM][CF3SO3]. The stability enhanced degree is in agreement with the interaction strength. For Ru7Pt6-n{[BMIM][CF3SO3]} (n=1, 2, 3, 4), the interaction between ionic liquid and cluster plays the primary role in stabilizing the cluster in Ru7Pt6-[BMIM][CF3SO3]. With the increase of the number of [BMIM][CF3SO3], the role of the interaction in stabilizing the cluster is getting weaker, while the role of steric protection is getting more important.

Insight into the relationship between structure and magnetic properties in icosahedral FenPt55-n (n=0-55) nanoparticles: DFT approach.

Structural, electronic and magnetic properties of FenPt55-n nanoparticles have been systematically studied based on the density functional theory. Firstly, the results show that surface Fe fraction has the same change tendency with excess energy and the nanoparticles have high stability when surface Fe fraction is small and excess energy is low. Secondly, analysis of Bader charge illustrates that the charge transfer reaches the maximum with Pt/Fe atomic ratio of 1:1. Thirdly, total magnetic moments of FenPt55-n nanoparticles increase with the increasing of Fe composition. Pt atom at the center site has promotion effect on the total magnetic moments of FenPt55-n nanoparticles, while Pt atom at the sublayer or outmost layer has inhibition effect. For the atomic magnetic moment, Fe atom occupying the edge of vertex in the second shell site (the center site) has maximum (minimum) atomic magnetic moment.