PYATB: An Efficient Python Package for Electronic Structure Calculations Using Ab Initio Tight-Binding Model

We present PYATB, a Python package designed for computing band structures and related properties of materials using the ab initio tight-binding Hamiltonian. The Hamiltonian is directly obtained after conducting self-consistent calculations with first-principles packages using numerical atomic orbital (NAO) bases, such as ABACUS. The package comprises three modules: Bands, Geometric, and Optical. In the Bands module, one can calculate essential properties of band structures, including the partial density of states (PDOS), fat bands, Fermi surfaces, and Weyl/Dirac points. The band unfolding method is utilized to obtain the energy band spectra of a supercell by projecting the electronic structure of the supercell onto the Brillouin zone of the primitive cell. With the Geometric module, one can compute the Berry phase and Berry curvature-related quantities, such as electric polarization, Wilson loops, Chern numbers, and anomalous Hall conductivities. The Optical module offers a range of optical property calculations, including optical conductivity and nonlinear optical responses, such as shift current and Berry curvature dipole

Transcriptomic analysis reveals shared gene signatures and molecular mechanisms between obesity and periodontitis

BackgroundBoth obesity (OB) and periodontitis (PD) are chronic non-communicable diseases, and numerous epidemiological studies have demonstrated the association between these two diseases. However, the molecular mechanisms that could explain the association between OB and PD are largely unclear. This study aims to investigate the common gene signatures and biological pathways in OB and PD through bioinformatics analysis of publicly available transcriptome datasets.MethodsThe RNA expression profile datasets of OB (GSE104815) and PD (GSE106090) were used as training data, and GSE152991 and GSE16134 as validation data. After screening for differentially expressed genes (DEGs) shared by OB and PD, gene enrichment analysis, protein-protein interaction (PPI) network construction, GeneMANIA analysis, immune infiltration analysis and gene set enrichment analysis (GSEA) were performed. In addition, receiver operating characteristic (ROC) curves were used to assess the predictive accuracy of the hub gene. Finally, we constructed the hub gene-associated TF-miRNA-mRNA regulatory network.ResultsWe identified a total of 147 DEGs shared by OB and PD (38 down-regulated and 109 up-regulated). Functional analysis showed that these genes were mainly enriched in immune-related pathways such as B cell receptor signalling, leukocyte migration and cellular defence responses. 14 hub genes (FGR, MNDA, NCF2, FYB1, EVI2B, LY86, IGSF6, CTSS, CXCR4, LCK, FCN1, CXCL2, P2RY13, MMP7) showed high sensitivity and specificity in the ROC curve analysis. The results of immune infiltration analysis showed that immune cells such as macrophages, activated CD4 T cells and immune B cells were present at high infiltration levels in both OB and PD samples.The results of GeneMANIA analysis and GSEA analysis suggested that five key genes (FGR, LCK, FYB1, LY86 and P2RY13) may be strongly associated with macrophages. Finally, we constructed a TF-miRNA-mRNA regulatory network consisting of 233 transcription factors (TFs), 8 miRNAs and 14 mRNAs based on the validated information obtained from the database.ConclusionsFive key genes (FGR, LCK, FYB1, LY86, P2RY13) may be important biomarkers of OB and PD. These genes may play an important role in the pathogenesis of OB and PD by affecting macrophage activity and participating in immune regulation and inflammatory responses

Clinical Significance of PTEN Deletion, Mutation, and Loss of PTEN Expression in De Novo Diffuse Large B-Cell Lymphoma

PTEN loss has been associated with poorer prognosis in many solid tumors. However, such investigation in lymphomas is limited. In this study, PTEN cytoplasmic and nuclear expression, PTEN gene deletion, and PTEN mutations were evaluated in two independent cohorts of diffuse large B-cell lymphoma (DLBCL). Cytoplasmic PTEN expression was found in approximately 67% of total 747 DLBCL cases, more frequently in the activated B-cell-like subtype. Nuclear PTEN expression was less frequent and at lower levels, which significantly correlated with higher PTEN mRNA expression. Remarkably, loss of PTEN protein expression was associated with poorer survival only in DLBCL with AKT hyperactivation. In contrast, high PTEN expression was associated with Myc expression and poorer survival in cases without abnormal AKT activation. Genetic and epigenetic mechanisms for loss of PTEN expression were investigated. PTEN deletions (mostly heterozygous) were detected in 11.3% of DLBCL, and showed opposite prognostic effects in patients with AKT hyperactivation and in MYC rearranged DLBCL patients. PTEN mutations, detected in 10.6% of patients, were associated with upregulation of genes involved in central nervous system function, metabolism, and AKT/mTOR signaling regulation. Loss of PTEN cytoplasmic expression was also associated with TP53 mutations, higher PTEN-targeting microRNA expression, and lower PD-L1 expression. Remarkably, low PTEN mRNA expression was associated with down-regulation of a group of genes involved in immune responses and B-cell development/differentiation, and poorer survival in DLBCL independent of AKT activation. Collectively, multi-levels of PTEN abnormalities and dysregulation may play important roles in PTEN expression and loss, and that loss of PTEN tumor-suppressor function contributes to the poor survival of DLBCL patients with AKT hyperactivation

Robust estimation of bacterial cell count from optical density

Optical density (OD) is widely used to estimate the density of cells in liquid culture, but cannot be compared between instruments without a standardized calibration protocol and is challenging to relate to actual cell count. We address this with an interlaboratory study comparing three simple, low-cost, and highly accessible OD calibration protocols across 244 laboratories, applied to eight strains of constitutive GFP-expressing E. coli. Based on our results, we recommend calibrating OD to estimated cell count using serial dilution of silica microspheres, which produces highly precise calibration (95.5% of residuals <1.2-fold), is easily assessed for quality control, also assesses instrument effective linear range, and can be combined with fluorescence calibration to obtain units of Molecules of Equivalent Fluorescein (MEFL) per cell, allowing direct comparison and data fusion with flow cytometry measurements: in our study, fluorescence per cell measurements showed only a 1.07-fold mean difference between plate reader and flow cytometry data

Comprehensive Analysis on Heterogeneous Wireless Network in High-Speed Scenarios

Greater demands are being placed on the access bandwidth, stability, and delay of network because of the quickening rhythm of life and work, especially in mobile scenario. In order to obtain a stable network with low latency and high bandwidth in mobile scenario, taking advantage of the wireless heterogeneous network in parallel is a good choice. Nowadays, people are increasingly concerned about the network quality under the mobile scenario. Some scholars have done the relevant measurements. However, all of those measurements mainly investigate part of the network parameters or part of mobile scenarios. In this paper, we make the following contributions. Firstly, in high-speed mobile scenario, the wireless network qualities of different vendors are measured synthetically. Secondly, we analyze the benefits of taking advantage of the different vendors. Thirdly, we deploy the replication link mechanism in high-speed mobile scenario and propose an algorithm to remove the duplicate packet in high-speed mobile scenario. And the algorithm can also be used in another multipath schedule algorithm to improve the reliability

Blast furnace ironmaking process with super high TiO2 in the slag : density and surface tension of the slag

Aiming at the process of smelting ultra-high (>80%) or even full vanadium titanomagnetite in blast furnace, we are conducting a series of works on physics character of high TiO2 bearing blast furnace slag (BFS) for slag optimization. This work discussed the density and surface tension of high TiO2 bearing BFS using the Archimedean principle and the maximum bubble pressure method, respectively. The influence of TiO2 content and the MgO/CaO mass ratio on the density and surface tension of CaO-SiO2-TiO2-MgO-Al2O3 slags were investigated. Results indicated that the density of slags decreased with the TiO2 content increasing from 20wt% to 30wt%, but it increased slightly with the MgO/CaO mass ratio increasing from 0.32 to 0.73. In view of silicate network structure, the density and the degree of polymerization (DOP) of network structure have a consistent trend. The addition of TiO2 reduced (Q3)2/(Q2) ratio (Q2 and Q3 represent structural unit with bridge oxygen number of 2 and 3, respectively) and then decreased DOP, which led to the decrease of slag density. The surface tension of CaO-SiO2-TiO2-MgO-Al2O3 slags decreased dramatically with the TiO2 content increasing from 20wt% to 30wt%. Conversely, it increased with the MgO/CaO mass ratio increasing from 0.32 to 0.73. Furthermore, the iso-surface tension lines were obtained under 1723 K using the Tanaka developed model in view of Butler formula. It may be useful for slag optimization of ultra-high proportion (>80%) or even full vanadium titanomagnetite under BF smelting