Phase stability, electronic, mechanical, lattice distortion, and thermal properties of complex refractory-based high entropy alloys TiVCrZrNbMoHfTaW with varying elemental ratios.

This study examines the intricate area of refractory-based high entropy alloys (RHEAs), focusing on a series of complex compositions involving nine diverse refractory elements: Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W. We investigate the phase stability, bonding interactions, electronic structures, lattice distortions, mechanical, and thermal properties of six RHEAs with varying elemental ratios using VASP and OLCAO DFT calculations. Through comprehensive analysis, we investigate the impact of elemental variations on the electronic structure, interacting bond dynamics, lattice distortion, thermodynamic, mechanical, and thermal properties within these RHEAs, providing an insight into how these specific elemental variations in composition give rise to changes in the calculated properties in ways that would guide future experimental and computational efforts.

Psychometric properties of the Malay and Chinese Epilepsy Self-Stigma Scale (ESSS).

Objective: Self-stigma means internalizing negative beliefs and attitudes associated with stigmatized identity. This study aimed to translate and validate the Malay and Chinese versions of the Epilepsy Self-Stigma Scale (ESSS).

Methods: The Epilepsy Self-Stigma Scale was translated into the Malay (ESSS-M) and Chinese versions (ESSS-C) according to standard principles and were tested in 100 Malay and 100 Chinese-speaking people with epilepsy (PWE) respectively.

Health risks of environmentally persistent free radicals in atmospheric particulate matter during the spring festival travel season in Tainan, Taiwan.

Environmentally persistent free radicals (EPFRs) and polycyclic aromatic hydrocarbons (PAHs) are persistent pollutants in atmospheric particulate matter that are detrimental to human health. This study collected atmospheric particulate matter during and after the spring festival travel season in Tainan, Taiwan, from various locations and analyzed the carbon composition and PAH isomeric ratios to identify the sources. In this study, EPFR concentrations were measured using electron paramagnetic resonance spectroscopy, with the highest concentration found to be 3.

Mechanical Properties of a Solvated Biomolecule: RGD (1FUV) Peptide.

The mechanical properties of proteins/peptides play an essential role in their functionalities and implications, as well as their structure and dynamic properties. Understanding mechanical properties is pivotal to our knowledge of protein folding and the molecular basis of diverse cellular processes. Herein, we present a computational approach using ab initio quantum mechanical calculations to determine the mechanical properties-such as bulk modulus, shear modulus, Young's modulus, and Poisson's ratio-of a solvated Arg-Gly-Asp (RGD) peptide model.

BANMF-S: a blockwise accelerated non-negative matrix factorization framework with structural network constraints for single cell imputation.

Motivation: Single cell RNA sequencing (scRNA-seq) technique enables the transcriptome profiling of hundreds to ten thousands of cells at the unprecedented individual level and provides new insights to study cell heterogeneity. However, its advantages are hampered by dropout events. To address this problem, we propose a Blockwise Accelerated Non-negative Matrix Factorization framework with Structural network constraints (BANMF-S) to impute those technical zeros.

scEWE: high-order element-wise weighted ensemble clustering for heterogeneity analysis of single-cell RNA-sequencing data.

With the emergence of large amount of single-cell RNA sequencing (scRNA-seq) data, the exploration of computational methods has become critical in revealing biological mechanisms. Clustering is a representative for deciphering cellular heterogeneity embedded in scRNA-seq data. However, due to the diversity of datasets, none of the existing single-cell clustering methods shows overwhelming performance on all datasets.

Effects of Na/K-Cl Salts on Hydrolysis of Aluminosilicate Glass Using Ab Initio Molecular Dynamics.

The structural and chemical modifications on the surface of pure and alkali-doped aluminosilicate (AS) glasses due to hydrolysis are investigated using ab initio molecular dynamics. The effects of water on the glass network are fully elucidated by analyzing the short- and intermediate-range structural orders embedded in the pair distribution function, bond length and angle distribution, coordination number, and interatomic bonding. A novel concept of total bond order is used to quantify and compare the strength of bonds in hydrated and unhydrated glasses.

Cytochrome oxidase I DNA barcodes of crocodilians meat selling in Hong Kong.

The crocodilians include true crocodiles, alligators, caimans, and gharial, and the trade of crocodilian products is regulated in accordance with the Convention of Wild Fauna and Flora (CITES). Hong Kong does not have her own wild crocodilians; thus, all crocodilians meat available is presumably imported with proper license. Here, we obtained a dataset of cytochrome oxidase I (COI) gene markers of 114 crocodilian meat samples (including frozen and dried crocodilian meat products) available in the contemporary market.

Porosity modeling in a TiNbTaZrMo high-entropy alloy for biomedical applications.

High-entropy alloys (HEAs) have attracted great attention for many biomedical applications. However, the nature of interatomic interactions in this class of complex multicomponent alloys is not fully understood. We report, for the first time, the results of theoretical modeling for porosity in a large biocompatible HEA TiNbTaZrMo using an atomistic supercell of 1024 atoms that provides new insights and understanding.

Behavioural and Emotional Problems in Malaysian Children and Adolescents with Type 1 Diabetes Mellitus: A Cross-sectional Study in a Single Centre.

Introduction: Type 1 diabetes mellitus (T1DM) is an autoimmune disorder that requires a lifelong treatment regimen which may affect psychosocial development.

Objective: To identify behavioural and emotional problems in children and adolescents with T1DM.

Methodology: A cross-sectional study using the Child Behaviour Check List (CBCL) was conducted among all T1DM patients receiving treatment at the Paediatric Endocrine Unit, Hospital Tunku Azizah Kuala Lumpur, Malaysia.

Impact of BA.1, BA.2, and BA.4/BA.5 Omicron mutations on therapeutic monoclonal antibodies.

The emergence of Omicron SARS-CoV-2 subvariants (BA.1, BA.2, BA.

NG-SEM: an effective non-Gaussian structural equation modeling framework for gene regulatory network inference from single-cell RNA-seq data.

Inference of gene regulatory network (GRN) from gene expression profiles has been a central problem in systems biology and bioinformatics in the past decades. The tremendous emergency of single-cell RNA sequencing (scRNA-seq) data brings new opportunities and challenges for GRN inference: the extensive dropouts and complicated noise structure may also degrade the performance of contemporary gene regulatory models. Thus, there is an urgent need to develop more accurate methods for gene regulatory network inference in single-cell data while considering the noise structure at the same time.

Ab initio study of mechanical and thermal properties of GeTe-based and PbSe-based high-entropy chalcogenides.

GeTe-based and PbSe-based high-entropy compounds have outstanding thermoelectric (TE) performance and crucial applications in mid and high temperatures. Recently, the optimization of TE performance of high-entropy compounds has been focused on reducing thermal conductivity by strengthening the phonon scattering process to improve TE performance. We report a first-principles investigation on nine GeTe-based high-entropy chalcogenide solid solutions constituted of eight metallic elements (Ag, Pb, Sb, Bi, Cu, Cd, Mn, and Sn) and 13 PbSe-based high-entropy chalcogenide solid solutions: PbSbSnSeTeS (x = 0.

Robust joint clustering of multi-omics single-cell data via multi-modal high-order neighborhood Laplacian matrix optimization.

Motivation: Simultaneous profiling of multi-omics single-cell data represents exciting technological advancements for understanding cellular states and heterogeneity. Cellular indexing of transcriptomes and epitopes by sequencing allowed for parallel quantification of cell-surface protein expression and transcriptome profiling in the same cells; methylome and transcriptome sequencing from single cells allows for analysis of transcriptomic and epigenomic profiling in the same individual cells. However, effective integration method for mining the heterogeneity of cells over the noisy, sparse, and complex multi-modal data is in growing need.

Validation of the traditional Chinese version of the diabetes eating problem survey-revised and study of the prevalence of disordered eating patterns in Chinese patients with type 1 DM.

Background: Disordered eating behaviours (DEBs) in patients with type 1 diabetes mellitus (T1DM) are associated with an increased risk of complications and mortality. The Diabetes Eating Problem Survey-Revised (DEPS-R) was developed to screen for DEBs in T1DM patients. The objectives of this study were to develop a traditional Chinese version DEPS-R (electronic version) and to measure the prevalence of DEBs in a local population sample.

Decoding enhancer complexity with machine learning and high-throughput discovery.

Enhancers are genomic DNA elements controlling spatiotemporal gene expression. Their flexible organization and functional redundancies make deciphering their sequence-function relationships challenging. This article provides an overview of the current understanding of enhancer organization and evolution, with an emphasis on factors that influence these relationships.

LogBTF: gene regulatory network inference using Boolean threshold network model from single-cell gene expression data.

Motivation: From a systematic perspective, it is crucial to infer and analyze gene regulatory network (GRN) from high-throughput single-cell RNA sequencing data. However, most existing GRN inference methods mainly focus on the network topology, only few of them consider how to explicitly describe the updated logic rules of regulation in GRNs to obtain their dynamics. Moreover, some inference methods also fail to deal with the over-fitting problem caused by the noise in time series data.

PCB: A pseudotemporal causality-based Bayesian approach to identify EMT-associated regulatory relationships of AS events and RBPs during breast cancer progression.

During breast cancer metastasis, the developmental process epithelial-mesenchymal (EM) transition is abnormally activated. Transcriptional regulatory networks controlling EM transition are well-studied; however, alternative RNA splicing also plays a critical regulatory role during this process. Alternative splicing was proved to control the EM transition process, and RNA-binding proteins were determined to regulate alternative splicing.

Towards Quantum-Chemical Level Calculations of SARS-CoV-2 Spike Protein Variants of Concern by First Principles Density Functional Theory.

The spike protein (S-protein) is a crucial part of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), with its many domains responsible for binding, fusion, and host cell entry. In this review we use the density functional theory (DFT) calculations to analyze the atomic-scale interactions and investigate the consequences of mutations in S-protein domains. We specifically describe the key amino acids and functions of each domain, which are essential for structural stability as well as recognition and fusion processes with the host cell; in addition, we speculate on how mutations affect these properties.

Simulation of Structure and Properties in Ni-Based Superalloys: Haynes282 and Inconel740.

The electronic structure, interatomic bonding, and mechanical properties of two supercell models of Ni-based superalloys are calculated using ab initio density functional theory methods. The alloys, Haynes282 and Inconel740, are face-centered cubic lattices with 864 atoms and eleven elements. These multi-component alloys have very complex electronic structure, bonding and partial-charge distributions depending on the composition and strength of the local bonding environment.

Quantum Chemical Computation of Omicron Mutations Near Cleavage Sites of the Spike Protein.

The attachment of the spike protein in SARS-CoV-2 to host cells and the initiation of viral invasion are two critical processes in the viral infection and transmission in which the presence of unique furin (S1/S2) and TMPRSS2 (S2') cleavage sites play a pivotal role. We provide a detailed analysis of the impact of the BA.1 Omicron mutations vicinal to these cleavage sites using a novel computational method based on the amino acid-amino acid bond pair unit (AABPU), a specific protein structural unit as a proxy for quantifying the atomic interaction.

Effect of Delta and Omicron Mutations on the RBD-SD1 Domain of the Spike Protein in SARS-CoV-2 and the Omicron Mutations on RBD-ACE2 Interface Complex.

The receptor-binding domain (RBD) is the essential part in the Spike-protein (S-protein) of SARS-CoV-2 virus that directly binds to the human ACE2 receptor, making it a key target for many vaccines and therapies. Therefore, any mutations at this domain could affect the efficacy of these treatments as well as the viral-cell entry mechanism. We introduce ab initio DFT-based computational study that mainly focuses on two parts: (1) Mutations effects of both Delta and Omicron variants in the RBD-SD1 domain.