The design space of E(3)-equivariant atom-centred interatomic potentials.

Molecular dynamics simulation is an important tool in computational materials science and chemistry, and in the past decade it has been revolutionized by machine learning. This rapid progress in machine learning interatomic potentials has produced a number of new architectures in just the past few years. Particularly notable among these are the atomic cluster expansion, which unified many of the earlier ideas around atom-density-based descriptors, and Neural Equivariant Interatomic Potentials (NequIP), a message-passing neural network with equivariant features that exhibited state-of-the-art accuracy at the time.

Development and application of a non-targeted analysis method using GC-MS and LC-MS for identifying chemical contaminants in drinking water via point-of-use filters.

While many chemicals are regulated and routinely monitored in drinking water, they represent just a portion of all contaminants that may be present. Typical drinking water analyses involve sampling one liter or less of water, which could lead to trace level contaminants going undetected. In this study, a method was developed for using point-of-use activated carbon block drinking water filters as sampling devices.

Descriptive Epidemiology of Complete ACL Tears in the Skeletally Immature Population: A Prospective Multicenter PLUTO Study.

Background: Anterior cruciate ligament (ACL) injuries are common in pediatric and adolescent patients. Understanding this population's injury characteristics and treatment strategies is vital for managing this high-risk group.

Purpose: To report the descriptive epidemiology and treatment strategies of a large cohort of skeletally immature patients with complete ACL tears.

The association between Guardian Cap use during practices and sport-related concussion risk in high school American football players.

Objective: Guardian Caps (GCs) have been widely implemented at all levels of American football participation based on laboratory evidence that they may reduce head impact forces. The purpose of this study was to determine if GC use during practice was associated with a lower risk of sport-related concussion (SRC) during practices and games among high school football players.

Methods: Data were collected on 2610 athletes from 41 Wisconsin schools that self-selected into GC or Non-GC cohorts.

Safety and Immunogenicity of Omicron Protein Vaccines in mRNA-Vaccinated Adolescents: A Phase 3, Randomised Trial.

Objectives: Safety and immunogenicity assessment of updated monovalent and bivalent SARS-CoV-2 vaccines in adolescents.

Methods: This phase 3, double-blinded study randomised 12-<18-year-old participants, who received ≥2 prior doses of an approved/authorised mRNA-based COVID-19 vaccine, 1:1 to receive NVX-CoV2601 (XBB.1.

A Comprehensive Evaluation of the Neuropharmacological Potential of Methanolic Leaf Extract of Acanthus ebracteatus (Vahl.) Using Experimental and In Silico Approaches.

This study was undertaken to assess the antioxidant and neuropharmacological potentials of the methanol leaf extract of Acanthus ebracteatus (MAEL) through experimental and in silico methods. The phytochemical screening (PS) and GC-MS (gas chromatography-mass spectrometry) identified 28 phytochemicals with different classes in nature in MAEL. The MAEL revealed better antioxidant activity through various in vitro antioxidant assays.

Establishing freshwater sediment sample pretreatment methods for monitoring microplastics and its challenges.

Microplastics (MPs) have been detected in various environmental matrices, drinking water, and food, and their presence is an ecological and human health concern. Most research on MPs has focused solely on their detection and analysis. However, sample pretreatment methods are critical for accurate MP analysis and must be properly established.

Environment scan of generative AI infrastructure for clinical and translational science.

This study reports a comprehensive environmental scan of the generative AI (GenAI) infrastructure in the national network for clinical and translational science across 36 institutions supported by the CTSA Program led by the National Center for Advancing Translational Sciences (NCATS) of the National Institutes of Health (NIH) at the United States. Key findings indicate a diverse range of institutional strategies, with most organizations in the experimental phase of GenAI deployment. The results underscore the need for a more coordinated approach to GenAI governance, emphasizing collaboration among senior leaders, clinicians, information technology staff, and researchers.

Glucocorticoid therapy in classic congenital adrenal hyperplasia: traditional and new treatment paradigms.

Introduction: Classic congenital adrenal hyperplasia due to 21-hydroxylase deficiency (CAH) is a rare genetic condition characterized by cortisol deficiency and excess adrenal androgens. CAH treatment is a lifelong balancing act between the need to reduce excess androgens, typically with supraphysiologic glucocorticoid (GC) doses, and concerns about potentially serious GC-related adverse events. Tradeoffs between the consequences of excess androgens versus GCs must be constantly reassessed throughout each patient's lifetime, based on current clinical needs and treatment goals.

Essential oil composition, antidiabetic, cytotoxicity, antimicrobial, antioxidant activity, and molecular modeling analysis of secondary metabolites from .

, known as "Dhumuugaa" in Afan Oromo and "Sensel" or "Smiza" in Amharic, is traditionally used to treat ailments such as scabies, fever, asthma, diarrhea, malaria, and more. This study explored the chemical composition and biological activity of its extracts and isolated compounds. The essential oils were extracted using the hydrodistillation method, and their chemical composition was evaluated using GC-MS.

Xylosandrus ambrosia beetles preference of nursery tree species for attacks and colonization under water stress.

The role of flood and drought stress on Xylosandrus ambrosia beetle attacks and colonization in nursery trees with varying levels of water stress tolerance has not yet been studied. This study aimed to examine ambrosia beetle preference for tree species varying in their tolerance to water stress. Container-grown dogwoods, redbuds, and red maples were exposed to flood, drought, or sufficient water treatments for 28 d and beetle attacks were counted every third day.

Coconut ( L.) and Carob ( L.) Flours Dietary Fibers Differentially Impact Fecal Microbiota Composition and Metabolic Outputs In Vitro.

Alternative flours can reveal beneficial health effects. The aim of this study was to evaluate and compare the effects of dietary fibers (DFs) of coconut and carob flours on colonic microbiota compositions and function. Coconut flour DFs were found to be dominated by mannose-containing polysaccharides by gas chromatography (GC)/MS and spectrophotometer, whereas glucose and uronic acid were the main monosaccharide moieties in carob flour DFs.

Characterizing the pan-cancer role of exosomal miRNAs in metastasis across cancers.

Exosomal microRNAs (exomiRs) play a critical role in intercellular communication, especially in cancer, where they regulate key cellular processes like proliferation, angiogenesis, and metastasis, highlighting their significance as potential diagnostic and therapeutic targets. Here, we aimed to characterize the role of exomiRs, derived from seven cancer types (four cell lines and three tumors), in influencing the pre-metastatic niche (PMN). In each cancer type we extracted high confidence exomiRs (LogFC >= 2 in exosomes relative to control), their experimentally validated targets, and the enriched pathways among those targets.

Okra seed polysaccharides mitigate neuroinflammation and cognitive impairment via modulation of Nrf2/HO-1, HMGB1/RAGE/TLR4/NF-κB, NLRP3/Caspase-1, JAK-2/STAT-3, AMPK/SIRT1/m-TOR, PI3K/AKT/CREB/BDNF/TrkB and PERK/CHOP/Bcl-2 axes.

Global healthcare systems are under tremendous strain due to the increasing prevalence of neurodegenerative disorders. Growing data suggested that overconsumption of high-fat/high-carbohydrates diet (HFHCD) is associated with enhanced incidence of metabolic alterations, neurodegeneration, and cognitive dysfunction. Functional foods have gained prominence in curbing metabolic and neurological deficits.

SEPO-FI: Deep-learning based software to calculate fusion index of muscle cells.

The fusion index is a critical metric for quantitatively assessing the transformation of in vitro muscle cells into myotubes in the biological and medical fields. Traditional methods for calculating this index manually involve the labor-intensive counting of numerous muscle cell nuclei in images, which necessitates determining whether each nucleus is located inside or outside the myotubes, leading to significant inter-observer variation. To address these challenges, this study proposes a three-stage process that integrates the strengths of pattern recognition and deep-learning to automatically calculate the fusion index.

Environmental Applications of Mass Spectrometry for Emerging Contaminants.

Emerging contaminants (ECs), encompassing pharmaceuticals, personal care products, pesticides, and industrial chemicals, represent a growing threat to ecosystems and human health due to their persistence, bioaccumulation potential, and often-unknown toxicological profiles. Addressing these challenges necessitates advanced analytical tools capable of detecting and quantifying trace levels of ECs in complex environmental matrices. This review highlights the pivotal role of mass spectrometry (MS) in monitoring ECs, emphasizing its high sensitivity, specificity, and versatility across various techniques such as Gas Chromatography-Mass Spectrometry (GC-MS), Liquid Chromatography-Mass Spectrometry (LC-MS), and High-Resolution Mass Spectrometry (HR-MS).

Comprehensive Analysis of : Inorganic Elements, Amino Acids, and Bioactive Compounds and Their Anticancer, Antioxidant, and Neuroprotective Properties.

The Compendium of Materia Medica highlights the therapeutic properties of (). In this study, the species and content of volatile components, inorganic elements, and amino acids were measured, and the activity of crude extracts of ethanol and water was studied. GC-MS analysis revealed 37-53 components across different life stages, excluding excessive heavy metals and containing essential trace elements.

Repellency of Essential Oils and Plant-Derived Compounds Against Mosquitoes.

Plant-based oils have a long history of use as insect repellents. In an earlier study, we showed that in a 10% concentration, geraniol, 2-phenylethl propionate, and the plant-based essential oils clove and cinnamon effectively protected from mosquito bites for over 60 min. To expand on this study, we reanalyzed our GC-MS data to identify the short organic constituents of these oils.

Development of a Combined 2D-MGD TLC/HPTLC Method for the Separation of Terpinen-4-ol and α-Terpineol from Tea Tree, , Essential Oil.

Tea tree oil (TTO), acquired from (Maiden & Betche) Cheel, Myrtaceae, is a widely utilized essential oil (EO) due to its bioactive properties. The identification and quantification of TTO ingredients is generally performed by GC-MS, which provides the most accurate results. However, in some instances, the cost and time of analysis may pose a challenge.

The Inhibitory Effects of Alpha 1 Antitrypsin on Endosomal TLR Signaling Pathways.

Endosomal toll-like receptors (TLRs) TLR7, TLR8, and TLR9 play an important role in systemic lupus erythematosus (SLE) pathogenesis. The proteolytic processing of these receptors in the endolysosome is required for signaling in response to DNA and single-stranded RNA, respectively. Targeting this proteolytic processing may represent a novel strategy to inhibit TLR-mediated pathogenesis.

Iterative Intraperitoneal Chemotherapy in Gastric Cancer Peritoneal Carcinomatosis.

Despite the incremental improvement of survival with systemic therapy in metastatic gastric cancer (GC), the outcomes of patients with peritoneal carcinomatosis (PC) remain poor. The limited effectiveness of systemic therapy is attributed to the blood-peritoneal barrier and anarchic intra-tumoral circulation, which reduce the penetration of systemic therapy. Approaches that incorporate intraperitoneal (IP) chemotherapy, in addition to systemic therapies, may be a viable alternate strategy.

Activation of Genes by Nuclear Receptor/Specificity Protein (Sp) Interactions in Cancer.

The human nuclear receptor (NR) superfamily consists of 48 genes that are ligand-activated transcription factors that play a key role in maintaining cellular homeostasis and in pathophysiology. NRs are important drug targets for both cancer and non-cancer endpoints as ligands for these receptors can act as agonists, antagonists or inverse agonists to modulate gene expression. With two exceptions, the classical mechanism of action of NRs involves their interactions as monomers, dimers or heterodimers with their cognate response elements (cis-elements) in target gene promoters.

Nutritional, Phytochemical, and Antimicrobial Properties of Leaves: Implications for Health Benefits and Food Applications.

Background: Papaya leaves (PLs) are known for their therapeutic benefits and traditional use in treating inflammation, infections, and various health conditions. Rich in bioactive compounds, PLs are studied for their potential applications in functional foods. This study analyzed their nutritional, phytochemical, structural, thermal, and antimicrobial properties to evaluate their role as a health-promoting ingredient.

Development of a conditional plasmid for gene deletion in non-model strains.

is an opportunistic pathogen with four subspecies: (FNN), (FNV), (FNP), and (FNA), each with distinct disease potentials. Research on fusobacterial pathogenesis has mainly focused on the model strain ATCC 23726 from FNN. However, this narrow focus may overlook significant behaviors of other FNN strains and those from other subspecies, given the genetic and phenotypic diversity within .

Rapid human oogonia-like cell specification via transcription factor-directed differentiation.

The generation of germline cells from human induced pluripotent stem cells (hiPSCs) represents a milestone toward in vitro gametogenesis. Methods to recapitulate germline development beyond primordial germ cells in vitro have relied on long-term cell culture, such as 3-dimensional organoid co-culture for ~four months. Using a pipeline with highly parallelized screening, this study identifies combinations of TFs that directly and rapidly convert hiPSCs to induced oogonia-like cells (iOLCs).