Combined Machine Learning and High-Throughput Calculations Predict Heyd-Scuseria-Ernzerhof Band Gap of 2D Materials and Potential MoSi2N4 Heterostructures.

We present a novel target-driven methodology devised to predict the Heyd-Scuseria-Ernzerhof (HSE) band gap of two-dimensional (2D) materials leveraging the comprehensive C2DB database. This innovative approach integrates machine learning and density functional theory (DFT) calculations to predict the HSE band gap, conduction band minimum (CBM), and valence band maximum (VBM) of 2176 types of 2D materials. Subsequently, we collected a comprehensive data set comprising 3539 types of 2D materials, each characterized by its HSE band gaps, CBM, and VBM. Considering the lattice disparities between MoSi2N4 (MSN) and 2D materials, our analysis predicted 766 potential MSN/2D heterostructures. These heterostructures are further categorized into four distinct types based on the relative positions of their CBM and VBM: Type I encompasses 230 variants, Type II comprises 244 configurations, Type III consists of 284 permutations, and 0 band gap comprises 8 types.

Genotype of dengue virus serotype 1 in relation to severe dengue in Guangzhou, China.

Guangzhou has been the city most affected by the dengue virus (DENV) in China, with a predominance of DENV serotype 1 (DENV-1). Viral factors such as dengue serotype and genotype are associated with severe dengue (SD). However, none of the studies have investigated the relationship between DENV-1 genotypes and SD. To understand the association between DENV-1 genotypes and SD, the clinical manifestations of patients infected with different genotypes were investigated. A total of 122 patients with confirmed DENV-1 genotype infection were recruited for this study. The clinical manifestations, laboratory tests, and levels of inflammatory mediator factors were statistically analyzed to investigate the characteristics of clinical manifestations and immune response on the DENV-1 genotype. In the case of DENV-1 infection, the incidence of SD with genotype V infection was significantly higher than that with genotype I infection. Meanwhile, patients infected with genotype V were more common in ostealgia and bleeding significantly. In addition, levels of inflammatory mediator factors including IFN-γ, TNF-α, IL-10, and soluble vascular cell adhesion molecule 1 were higher in patients with SD infected with genotype V. Meanwhile, the concentrations of regulated upon activation normal T-cell expressed and secreted and growth-related gene alpha were lower in patients with SD infected with genotype V. The higher incidence of SD in patients infected with DENV-1 genotype V may be attributed to elevated cytokines and adhesion molecules, along with decreased chemokines.

Dengue encephalopathy in an adult due to dengue virus type 1 infection.

BACKGROUND: Dengue is an important public health problem, which caused by the dengue virus (DENV), a single-stranded RNA virus consisted of four serotypes. Central nervus system (CNS) impairment in dengue usually results from DENV-2 or DENV-3 infection, which lead to life-threatening outcomes. Furthermore, neurological complications due to DENV-1 was rare especially in adult patients. CASE PRESENTATION: A 44-year-old man without comorbidities had lethargy after hyperpyrexia and a positive DENV NS1 antigen was detected for confirming the diagnosis of dengue on day 8 of onset. Then logagnosia, decreased muscle strength, delirium and irritability were occurred even radiographic examination were normal. He was treated with low-dose hormone, sedatives and gamma goblin with a short duration of 6 days. The cerebrospinal fluid (CSF) tests were persistent normal. However, presence of DENV-1 RNA was confirmed both in CSF and serum. Furthermore, the complete sequence of the DENV isolated from the patient's serum was performed (GenBank No.: MW261838). The cytokines as IL-6, IL-10 and sVCAM-1 were increased in critical phase of disease. Finally, the patient was discharged on day 24 of onset without any neurological sequelae. CONCLUSION: Encephalopathy caused by a direct CNS invasion due to DENV-1 during viremia was described in an adult patient. Treatment with low-dose hormone and gamma goblin was helpful for admission.

Gut microbial co-metabolite 2-methylbutyrylcarnitine exacerbates thrombosis via binding to and activating integrin α2ß1.

Thrombosis represents the leading cause of death and disability upon major adverse cardiovascular events (MACEs). Numerous pathological conditions such as COVID-19 and metabolic disorders can lead to a heightened thrombotic risk; however, the underlying mechanisms remain poorly understood. Our study illustrates that 2-methylbutyrylcarnitine (2MBC), a branched-chain acylcarnitine, is accumulated in patients with COVID-19 and in patients with MACEs. 2MBC enhances platelet hyperreactivity and thrombus formation in mice. Mechanistically, 2MBC binds to integrin α2ß1 in platelets, potentiating cytosolic phospholipase A2 (cPLA2) activation and platelet hyperresponsiveness. Genetic depletion or pharmacological inhibition of integrin α2ß1 largely reverses the pro-thrombotic effects of 2MBC. Notably, 2MBC can be generated in a gut-microbiota-dependent manner, whereas the accumulation of plasma 2MBC and its thrombosis-aggravating effect are largely ameliorated following antibiotic-induced microbial depletion. Our study implicates 2MBC as a metabolite that links gut microbiota dysbiosis to elevated thrombotic risk, providing mechanistic insight and a potential therapeutic strategy for thrombosis.

Postprocedural Anticoagulation After Primary Percutaneous Coronary Intervention for ST-Segment-Elevation Myocardial Infarction: A Multicenter, Randomized, Double-Blind Trial.

BACKGROUND: Postprocedural anticoagulation (PPA) is frequently administered after primary percutaneous coronary intervention in ST-segment-elevation myocardial infarction, although no conclusive data support this practice. METHODS: The RIGHT trial (Comparison of Anticoagulation Prolongation vs no Anticoagulation in STEMI Patients After Primary PCI) was an investigator-initiated, multicenter, randomized, double-blind, placebo-controlled, superiority trial conducted at 53 centers in China. Patients with ST-segment-elevation myocardial infarction undergoing primary percutaneous coronary intervention were randomly assigned by center to receive low-dose PPA or matching placebo for at least 48 hours. Before trial initiation, each center selected 1 of 3 PPA regimens (40 mg of enoxaparin once daily subcutaneously; 10 U·kg·h of unfractionated heparin intravenously, adjusted to maintain activated clotting time between 150 and 220 seconds; or 0.2 mg·kg·h of bivalirudin intravenously). The primary efficacy objective was to demonstrate superiority of PPA to reduce the primary efficacy end point of all-cause death, nonfatal myocardial infarction, nonfatal stroke, stent thrombosis (definite), or urgent revascularization (any vessel) within 30 days. The key secondary objective was to evaluate the effect of each specific anticoagulation regimen (enoxaparin, unfractionated heparin, or bivalirudin) on the primary efficacy end point. The primary safety end point was Bleeding Academic Research Consortium 3 to 5 bleeding at 30 days. RESULTS: Between January 10, 2019, and September 18, 2021, a total of 2989 patients were randomized. The primary efficacy end point occurred in 37 patients (2.5%) in both the PPA and placebo groups (hazard ratio, 1.00 [95% CI, 0.63 to 1.57]). The incidence of Bleeding Academic Research Consortium 3 to 5 bleeding did not differ between the PPA and placebo groups (8 [0.5%] vs 11 [0.7%] patients; hazard ratio, 0.74 [95% CI, 0.30 to 1.83]). CONCLUSIONS: Routine PPA after primary percutaneous coronary intervention was safe but did not reduce 30-day ischemic events. REGISTRATION: URL: https://www.clinicaltrials.gov; Unique identifier: NCT03664180.

Metabolomic landscape of macrophage discloses an anabolic signature of dengue virus infection and antibody-dependent enhancement of viral infection.

Dengue virus (DENV) infection causes dengue fever, the most prevalent arthropod-transmitted viral disease worldwide. Viruses are acellular parasites and obligately rely on host cell machinery for reproduction. Previous studies have indicated metabolomic changes in endothelial cell models and sera of animal models and patients with dengue fever. To probe the immunometabolic mechanism of DENV infection, here, we report the metabolomic landscape of a human macrophage cell model of DENV infection and its antibody-dependent enhancement. DENV infection of THP-1-derived macrophages caused 202 metabolic variants, of which amino acids occupied 23.7%, fatty acids 21.78%, carbohydrates 10.4%, organic acids 13.37%, and carnitines 10.4%. These metabolomic changes indicated an overall anabolic signature, which was characterized by the global exhaustion of amino acids, increases of cellular fatty acids, carbohydrates and pentoses, but decreases of acylcarnitine. Significant activation of metabolic pathways of glycolysis, pentose phosphate, amino acid metabolism, and tricarboxylic acid cycle collectively support the overall anabolism to meet metabolic demands of DENV replication and immune activation by viral infection. Totally 88 of 202 metabolic variants were significantly changed by DENV infection, 36 of which met the statistical standard (P<0.05, VIP>1.5) of differentially expressed metabolites, which were the predominantly decreased variants of acylcarnitine and the increased variants of fatty acids and carbohydrates. Remarkably, 11 differentially expressed metabolites were significantly distinct between DENV only infection and antibody-dependent enhancement of viral infection. Our data suggested that the anabolic activation by DENV infection integrates the viral replication and anti-viral immune activation.

Majorana Zero Modes Induced by the Meissner Effect at Small Magnetic Field.

One key difficulty in realizing Majorana zero modes (MZMs) is the required high magnetic field, which causes serious issues, e.g., shrinks the superconducting gap, reduces topological region, and weakens their robustness against disorders. In this Letter, we propose that the Meissner effect can bring the topological superconducting phase to a superconductor/topological-insulator/superconductor (SC/TI/SC) hybrid system. Remarkably, the required magnetic field strength (<10 mT) to support MZMs has been reduced by several orders of magnitude compared to that (>0.5 T) in the previous schemes. Tuning the phase difference between the top and bottom superconductors can control the number and position of the MZMs. In addition, we account for the electrostatic potential in the superconductor/topological-insulator (SC/TI) interface through the self-consistent Schrödinger-Poisson calculation, which shows the experimental accessibility of our proposal. Our proposal only needs a small magnetic field of less than 10 mT and is robust against the chemical potential fluctuation, which makes the SC/TI/SC hybrid an ideal Majorana platform.

Epitope delimitation: A new method for defining epitopes of human IgG-reactive antigenic peptides based on rabbit-recognized epitope motifs.

The use of precise epitope peptides as antigens is essential for accurate serological diagnosis of viral-infected individuals, but now it remains an unsolvable problem for mapping precise B cell epitopes (BCEs) recognized by human serum. To address this challenge, we propose a novel epitope delimitation (ED) method to uncover BCEs in the delineated human IgG-reactive (HR) antigenic peptides (APs). Specifically, the method based on the rationale of similarities in humoral immune responses between mammalian species consists of a pair of elements: experimentally delineated HR-AP and rabbit-recognized (RR) BCE motif and corresponding pair of sequence alignment analysis. As a result of using the ED approach, after decoding four RR-epitomes of human papillomavirus types 16/18-E6 and E7 proteins utilizing rabbit serum against each recombinant protein and sequence alignment analysis of HR-APs and RR-BCEs, 19 fine BCEs in 17 of 22 known HR-APs were defined based on each corresponding RR-BCE motifs, including the type-specificity of each delimited BCE in homologous proteins. The test with 22 known 16/20mer HR-APs demonstrated that the ED method is effective and efficient, indicating that it can be used as an alternative method to the conventional identification of fine BCEs using overlapping 8mer peptides.

Plant biomass extracted eco-friendly natural surfactant enhanced bio-electrokinetic remediation of crude oil contaminated soil.

The current work investigates bioremediation (BIO) and electrokinetic (EK) remediation of crude oil hydrocarbons utilizing the biomass-electrokinetic (BIO-EK) approaches. The use of natural surfactants derived from plant biomass may improve remediation capacity by enhancing the solubility of organic pollutants. Sapindus mukorossi, a natural surfactant producer, was extracted from plant biomass in this study. The crude oil biodegradation efficiency was reported to be 98 %. In nature, FTIR confirms that plant biomass is lipopeptide. GCMS revealed that the crude oil (C7 - C23) was efficiently bio-degraded from lower to higher molecular weight. The application of natural surfactants in electokinetic remediation increased the plant biomass degradation of crude oil polluted soil by 98% compared to electrokinetic 55% in 2 days. Natural surfactant improves hydrocarbon solubilization and accelerates hydrocarbon electro migration to the anodic compartment, as confirmed by the presence of greater total organic content than the electrokinetic. This study proves that BIO-EK compared with a natural surfactant derived from plant biomass may be utilized to improve in situ bioremediation of crude oil polluted soils.

Robust topological superconductivity in spin-orbit coupled systems at higher-order van Hove filling.

Van Hove singularities in proximity to the Fermi level promote electronic interactions and generate diverse competing instabilities. It is also known that a nontrivial Berry phase derived from spin-orbit coupling can introduce an intriguing decoration into the interactions and thus alter correlated phenomena. However, it is unclear how and what type of new physics can emerge in a system featured by the interplay between van Hove singularities (VHSs) and the Berry phase. Here, based on a general Rashba model on the square lattice, we comprehensively explore such an interplay and its significant influence on the competing electronic instabilities by performing a parquet renormalization group analysis. Despite the existence of a variety of comparable fluctuations in the particle-particle and particle-hole channels associated with higher-order VHSs, we find that the chiral p±ip pairings emerge as two stable fixed trajectories within the generic interaction parameter space, namely the system becomes a robust topological superconductor. The chiral pairings stem from the hopping interaction induced by the nontrivial Berry phase. The possible experimental realization and implications are discussed. Our work sheds new light on the correlated states in quantum materials with strong spin-orbit coupling (SOC) and offers fresh insights into the exploration of topological superconductivity.

Correction: Structural, electronic, optical, elastic, thermodynamic and thermal transport properties of Cs2AgInCl6 and Cs2AgSbCl6 double perovskite semiconductors using a first-principles study.

Correction for 'Structural, electronic, optical, elastic, thermodynamic and thermal transport properties of Cs2AgInCl6 and Cs2AgSbCl6 double perovskite semiconductors using a first-principles study' by Keqing Zhang et al., Phys. Chem. Chem. Phys., 2023, 25, 31848-31868, https://doi.org/10.1039/d3cp03795a.

Development and Internal Validation of a Nomogram for Predicting Postoperative Cardiac Events in Elderly Hip Fracture Patients.

Purpose: Postoperative cardiac events (PCEs) are among the main adverse events after hip fracture surgery in the elderly. Existing cardiac risk assessment tools have some limitations and are not specifically designed for elderly patients undergoing hip fracture surgery. This study aimed to develop and internally validate a nomogram for prediction of PCEs in these patients. Patients and Methods: We performed a retrospective study of 992 patients aged ≥65 years undergoing hip fracture surgery in our hospital from July 2015 to December 2021. Patients' demographics and clinical data were collected. Least Absolute Shrinkage and Selection Operator (LASSO) regression was used to select predictors, and multivariate logistic regression was employed to construct a nomogram. Internal validation was performed by bootstrapping. The discriminatory ability of the model was determined by the area under the receiver operating characteristic curve (AUC). The calibration and clinical utility of the model were assessed. The predictive power and clinical benefit of the nomogram were compared with the Revised Cardiac Risk Index (RCRI). Results: The nomogram was constructed including seven variables: general anesthesia, the American Society of Anesthesiologists (ASA) classification, history of heart failure, history of severe arrhythmia, history of coronary artery disease, preoperative platelet count, and serum creatinine. The nomogram had an excellent predictive ability (AUC = 0.875, 95% confidence interval [CI]: 0.828-0.918). Satisfactory calibration was shown by calibration plots and the Hosmer-Lemeshow goodness-of-fit test (P = 0.520). Clinical usefulness was confirmed by decision curve analysis and clinical impact curve. The predictive power and clinical utility of the nomogram were superior to RCRI. Conclusion: We developed an easy-to-use nomogram for prediction of PCEs in elderly hip fracture patients. This prediction model could effectively identify patients at high risk of PCEs and may be useful for perioperative management optimization.

Transcriptome and coexpression network analysis reveals properties and candidate genes associated with grape (Vitis vinifera L.) heat tolerance.

Temperature is one of the most important environmental factors affecting grape season growth and geographical distribution. With global warming and the increasing occurrence of extreme high-temperature weather, the impact of high temperatures on grape production has intensified. Therefore, identifying the molecular regulatory networks and key genes involved in grape heat tolerance is crucial for improving the resistance of grapes and promoting sustainable development in grape production. In this study, we observed the phenotypes and cellular structures of four grape varieties, namely, Thompson Seedless (TS), Brilliant Seedless (BS), Jumeigui (JMG), and Shine Muscat (SM), in the naturally high-temperature environment of Turpan. Heat tolerance evaluations were conducted. RNA-seq was performed on 36 samples of the four varieties under three temperature conditions (28°C, 35°C, and 42°C). Through differential expression analysis revealed the fewest differentially expressed genes (DEGs) between the heat-tolerant materials BS and JMG, and the DEGs common to 1890 were identified among the four varieties. The number of differentially expressed genes within the materials was similar, with a total of 3767 common DEGs identified among the four varieties. KEGG enrichment analysis revealed that fatty acid metabolism, starch and sucrose metabolism, plant hormone signal transduction, the MAPK signaling pathway, and plant-pathogen interactions were enriched in both between different temperatures of the same material, and between different materials of the same temperature. We also conducted statistical and expression pattern analyses of differentially expressed transcription factors. Based on Weighted correlation network analysis (WGCNA), four specific modules highly correlated with grape heat tolerance were identified by constructing coexpression networks. By calculating the connectivity of genes within the modules and expression analysis, six candidate genes (VIT_04s0044g01430, VIT_17s0000g09190, VIT_01s0011g01350, VIT_01s0011g03330, VIT_04s0008g05610, and VIT_16s0022g00540) related to heat tolerance were discovered. These findings provide a theoretical foundation for further understanding the molecular mechanisms of grape heat tolerance and offer new gene resources for studying heat tolerance in grapes.

Impact of Nd Doping on Electronic, Optical, and Magnetic Properties of ZnO: A GGA + U Study.

The electronic, optical, and magnetic properties of Nd-doped ZnO systems were calculated using the DFT/GGA + U method. According to the results, the Nd dopant causes lattice parameter expansion, negative formation energy, and bandgap narrowing, resulting in the formation of an N-type degenerate semiconductor. Overlapping of the generated impurity and Fermi levels results in a significant trap effect that prevents electron-hole recombination. The absorption spectrum demonstrates a redshift in the visible region, and the intensity increased, leading to enhanced photocatalytic performance. The Nd-doped ZnO system displays ferromagnetic, with FM coupling due to strong spd-f hybridization through magnetic exchange interaction between the Nd-4f state and O-2p, Zn-4s, and Zn-3p states. These findings imply that Nd-doped ZnO may be a promising material for DMS spintronic devices.

Calculation of Mechanical Properties, Electronic Structure and Optical Properties of CsPbX3 (X = F, Cl, Br, I).

We utilized a first-principle density functional theory for a comprehensive analysis of CsPbX3 (X = F, Cl, Br, I) to explore its physical and chemical properties, including its mechanical behavior, electronic structure and optical properties. Calculations show that all four materials have good stability, modulus of elasticity, hardness and wear resistance. Additionally, CsPbX3 demonstrates a vertical electron leap and serves as a semiconductor material with direct band gaps of 3.600 eV, 3.111 eV, 2.538 eV and 2.085 eV. In examining its optical properties, we observed that the real and imaginary components of the dielectric function exhibit peaks within the low-energy range. Furthermore, the dielectric function gradually decreases as the photon energy increases. The absorption spectrum reveals that the CsPbX3 material exhibits the highest UV light absorption, and as X changes (with the increase in atomic radius within the halogen group of elements), the light absorption undergoes a red shift, becoming stronger and enhancing light utilization. These properties underscore the material's potential for application in microelectronic and optoelectronic device production. Moreover, they provide a theoretical reference for future investigations into CsPbX3 materials.

Structural, electronic, optical, elastic, thermodynamic and thermal transport properties of Cs2AgInCl6 and Cs2AgSbCl6 double perovskite semiconductors using a first-principles study.

In this study, we employ the framework of first-principles density functional theory (DFT) computations to investigate the physical, electrical, bandgap and thermal conductivity of Cs2AgInCl6-CAIC (type I) and Cs2AgSbCl6-CASC (type II) using the GGA-PBE method. CAIC possesses a direct band gap energy of 1.812 eV, while CASC demonstrates an indirect band gap energy of 0.926 eV. The CAIC and CASC exhibit intriguingly reduced thermal conductivity, which can be attributed to the notable reduction in their respective Debye temperatures, measuring 182 K and 135 K, respectively. The Raman active modes computed under ambient conditions have been compared with real-world data, showing excellent agreement. The thermal conductivity values of CAIC and CASC compounds exhibit quantum mechanical characteristics, with values of 0.075 and 0.25 W m-1 K-1, respectively, at 300 K. It is foreseen that these outcomes will generate investigations concerning phosphors and diodes that rely on single emitters, with the aim of advancing lighting and display technologies in the forthcoming generations.

Designing advanced S-scheme CdS QDs/La-Bi2WO6 photocatalysts for efficient degradation of RhB.

Finding effective strategies to design efficient photocatalysts and decompose refractory organic compounds in wastewater is a challenging problem. Herein, by coupling element doping and constructing heterostructures, S-scheme CdS QDs/La-Bi2WO6 (CS/LBWO) photocatalysts are designed and synthesized by a simple hydrothermal method. As a result, the RhB degradation efficiency of the optimized 5% CS/LBWO reached 99% within 70 min of illumination with excellent stability and recyclability. CS/LBWO shows improvement in the adsorption range of visible light and promotes electron-hole pair generation/migration/separation, attributing the superior degradation performance. The degradation RhB mechanism is proposed by a free radical capture experiment, electron paramagnetic resonance, and high-performance liquid chromatography-mass spectrometry results, indicating that h+ and •O2 - play a significant role during four degradation processes: de-ethylation, chromophore cleavage, ring opening, and mineralization. Based on in situ irradiated X-ray photoelectron spectroscopy, Mulliken electronegativity theory, and the work function results, the S-scheme heterojunction of CS/LBWO promotes the transfer of photogenerated electron-hole pairs and promotes the generation of reactive radicals. This work not only reports that 5% CS/LBWO is a promising photocatalyst for degradation experiments but also provides an approach to design advanced photocatalysts by coupling element doping and constructing heterostructures.

Multi-classification method of arrhythmia based on multi-scale residual neural network and multi-channel data fusion.

Since ECG contains key characteristic information of arrhythmias, extracting this information is crucial for identifying arrhythmias. Based on this, in order to effectively extract ECG data features and realize automatic detection of arrhythmia, a multi-classification method of arrhythmia based on multi-scale residual neural network and multi-channel data fusion is proposed. First, the features of single-lead ECG signals are extracted and converted into two-dimensional images, and the feature data sets are labeled and divided according to different types of arrhythmias. The improved residual neural network is trained on the training set to obtain the classification model of the neural network. Finally, the classification model is applied to the automatic detection of arrhythmias during exercise. The accuracy of the classification model of this method is as high as 99.60%, and it has high accuracy and generalization ability. The automatic identification of arrhythmia also contributes to the research and development of future wearable devices.

Visual search strategies of performance monitoring used in action anticipation of basketball players.

INTRODUCTION: Numerous studies have found that expert players anticipate better than novices. If more accurate prediction represents performance monitoring of experts, what are the advantages of elite basketball players in identifying and processing available cues? There is still a lack of sufficient evidence. This study examined the visual search in basketball players and explored the performance monitoring of action anticipation, adopting an expert-novice paradigm and eye-movement technology. METHODS: Forty basketball players were recruited in this study: 20 in the expert group and 20 in the novice group. Participants were asked to predict the outcome of videotaped basketball throws and their accuracy and eye-movement characteristics were record. RESULTS: The accuracy of the expert was significantly higher than that of the novice. The experts were able to instantly search and identify important cues in anticipation, and the gaze area of the experts was concentrated on the area of interest of the body. Additionally, the expert group showed long, repetitive, and rapid visual search of vital information, and improved their performance of the task. CONCLUSION: The experts could monitor the performance of prediction by grabbing vital shooting information (such as the body of a player). The results suggest the athletes and coaches that if they want to improve the ability of prediction, it may be useful to shift their focus of attention from ball trajectory to body action.