Systematic analysis of biomolecular conformational ensembles with PENSA.

Atomic-level simulations are widely used to study biomolecules and their dynamics. A common goal in such studies is to compare simulations of a molecular system under several conditions-for example, with various mutations or bound ligands-in order to identify differences between the molecular conformations adopted under these conditions. However, the large amount of data produced by simulations of ever larger and more complex systems often renders it difficult to identify the structural features that are relevant to a particular biochemical phenomenon.

Shigella sonnei: epidemiology, evolution, pathogenesis, resistance and host interactions.

Shigella sonnei is a major cause of diarrhoea globally and is increasing in prevalence relative to other Shigella because of multiple demographic and environmental influences. This single-serotype species has traditionally received less attention in comparison to Shigella flexneri and Shigella dysenteriae, which were more common in low-income countries and more tractable in the laboratory. In recent years, we have learned that Shigella are highly complex and highly susceptible to environmental change, as exemplified by epidemiological trends and increasing relevance of S.

Alcohol perceptions and driving decisions among adolescents: Exploring the role of peer and parental influences in Virginia.

Objective: This study aims to explore the role of peer and parental influences on adolescent driving behaviors, particularly concerning distracted and alcohol-impaired driving, in light of the significant number of road accidents and fatalities involving young drivers.

Methods: A cross-sectional study was conducted using data from the IMPACT program. Adolescents aged 14 to 19 in the Richmond area were recruited from local high schools through convenience sampling.

Mechanism of negative μ-opioid receptor modulation by sodium ions.

Negative allosteric modulation of G-protein coupled receptors (GPCRs) by Na ions was first described in the 1970s for opioid receptors (ORs) and has subsequently been detected for most class A GPCRs. In high-resolution structures of inactive-state class A GPCRs, a Na ion binds to a conserved pocket near residue D2.50, whereas active-state structures of GPCRs are incompatible with Na binding.

The Impact of Media Violence, Narcissism and Sex on Reactive and Proactive Aggression in Adolescents: A One-Year Follow-Up Study.

While the impact of violent media on aggression is well established, less is known about how individual differences influence this relationship over time. This longitudinal study addresses that gap by examining whether narcissism and sex moderated the effect of violent media consumption and reactive and proactive aggression one year later. A sample of 2,284 adolescents from Cyprus (M = 16, SD = 0.

Diversity, functional classification and genotyping of SHV β-lactamases in .

Interpreting the phenotypes of alleles in genomes is complex. Whilst all strains are expected to carry a chromosomal copy conferring resistance to ampicillin, they may also carry mutations in chromosomal alleles or additional plasmid-borne alleles that have extended-spectrum β-lactamase (ESBL) activity and/or β-lactamase inhibitor (BLI) resistance activity. In addition, the role of individual mutations/a changes is not completely documented or understood.

Memory Loss and Missteps: Investigating Fall Risks in Alzheimer's and Dementia Patients.

Background: Degenerative diseases such as Alzheimer's disease and dementia are significant health concerns among older adults in the United States, contributing substantially to the high incidence of falls in this population. This study aims to investigate the incidence and prevalence of falls among older adults diagnosed with Alzheimer's disease and dementia and explore the association between these conditions and the occurrence of traumatic brain injuries (TBIs).

Methods: A retrospective cohort study was conducted using data from 17,000 older adults aged 65 and above, arrived at the hospital with fall related injuries, obtained from the TriNetX network at Virginia Commonwealth University Health System (VCUHS) between January 1, 2019, and December 31, 2023.

Mechanical and suture-holding properties of a UV-cured atelocollagen membrane with varied crosslinked architecture.

The mechanical competence and suturing ability of collagen-based membranes are paramount in guided bone regeneration (GBR) therapy, to ensure damage-free implantation, fixation and space maintenance. However, contact with the biological medium can induce swelling of collagen molecules, yielding risks of membrane sinking into the bone defect, early loss of barrier function, and irreversibly compromised clinical outcomes. To address these challenges, this study investigates the effect of the crosslinked network architecture on both mechanical and suture-holding properties of a new atelocollagen (AC) membrane.

Golden Gate-Assisted Gene Doctoring for Streamlined and Efficient Recombineering in Bacteria.

Gene Doctoring is a genetic modification technique for E. coli and related bacteria, in which the Red-recombinase from bacteriophage λ mediates chromosomal integration of a fragment of DNA by homologous recombination (known as recombineering). In contrast to the traditional recombineering method, the integrated fragment for Gene Doctoring is supplied on a donor plasmid rather than as a linear DNA.

carriage by geckos detected within households in Malawi.

was isolated from 23/79 (29.1%) pooled gecko stool samples from households in southern Malawi. Whole genome sequencing of 47 individual isolates within this collection revealed 27 serovars spanning two subspecies.

High-throughput transposon mutagenesis in the family Enterobacteriaceae reveals core essential genes and rapid turnover of essentiality.

The Enterobacteriaceae are a scientifically and medically important clade of bacteria, containing the model organism , as well as major human pathogens including and . Essential gene sets have been determined for several members of the Enterobacteriaceae, with the Keio single-gene deletion library often regarded as a gold standard. However, it remains unclear how gene essentiality varies between related strains and species.

Bright New Resources for Syphilis Research: Genetically Encoded Fluorescent Tags for Treponema pallidum and Sf1Ep Cells.

The recently discovered methodologies to cultivate and genetically manipulate Treponema pallidum subsp. pallidum (T. pallidum) have significantly helped syphilis research, allowing the in vitro evaluation of antibiotic efficacy, performance of controlled studies to assess differential treponemal gene expression, and generation of loss-of-function mutants to evaluate the contribution of specific genetic loci to T.

Exploring the Nexus: Personality Disorders and Their Impact on Violent Extremism, Radicalism, and Activism.

The escalating global concerns surrounding radicalization and violent extremism necessitate a comprehensive understanding and explanation. Identifying the risk factors associated with radicalism and violent extremism is critical to the development of risk assessment, prevention, and intervention strategies. It is imperative to distinguish these risks from civic responsibilities (i.

A hydrophobic funnel governs monovalent cation selectivity in the ion channel TRPM5.

A key capability of ion channels is the facilitation of selective permeation of certain ionic species across cellular membranes at high rates. Due to their physiological significance, ion channels are of great pharmaceutical interest as drug targets. The polymodal signal-detecting transient receptor potential (TRP) superfamily of ion channels forms a particularly promising group of drug targets.

The Impact of Demographics and Comorbidities on Fall Incidence and Prevalence in Older Adults.

Introduction: Falls among older adults are more than mere accidents; they are a silent epidemic, profoundly impacting the health and well-being of millions of older adults worldwide. This study examines the incidence and prevalence of falls among individuals aged 65 and above, focusing on the influence of demographic factors and comorbid conditions such as hypertension, diabetes mellitus, cancer, and obesity.

Methods: A retrospective cohort study was conducted using data from the TriNetX network at Virginia Commonwealth University Health System (VCUHS) from 2019 to 2023.

Genetic diversity, determinants, and dissemination of Burkholderia pseudomallei lineages implicated in melioidosis in Northeast Thailand.

Melioidosis is an often-fatal neglected tropical disease caused by an environmental bacterium Burkholderia pseudomallei. However, our understanding of the disease-causing bacterial lineages, their dissemination, and adaptive mechanisms remains limited. To address this, we conduct a comprehensive genomic analysis of 1,391 B.

Evolution and host-specific adaptation of .

The major human bacterial pathogen causes multidrug-resistant infections in people with underlying immunodeficiencies or structural lung diseases such as cystic fibrosis (CF). We show that a few environmental isolates, driven by horizontal gene acquisition, have become dominant epidemic clones that have sequentially emerged and spread through global transmission networks over the past 200 years. These clones demonstrate varying intrinsic propensities for infecting CF or non-CF individuals (linked to specific transcriptional changes enabling survival within macrophages); have undergone multiple rounds of convergent, host-specific adaptation; and have eventually lost their ability to transmit between different patient groups.

Clarifying the relationship between trait aggression and self-control using random item slope regression.

Objective: Myriad psychological research evinces a negative association between self-control and aggression with some arguing for self-control failure as a cause of aggression. Recent literature suggests that the relationship between aggression and self-control is likely more complex and even positive in some cases. One source of such conflict in the literature could be the presence of unaccounted for random item slopes in commonly used measures of self-control which may inflate the likelihood of Type I errors.

Combining machine learning with high-content imaging to infer ciprofloxacin susceptibility in isolates of Salmonella Typhimurium.

Antimicrobial resistance (AMR) is a growing public health crisis that requires innovative solutions. Current susceptibility testing approaches limit our ability to rapidly distinguish between antimicrobial-susceptible and -resistant organisms. Salmonella Typhimurium (S.

Bright New Resources for Syphilis Research: Genetically Encoded Fluorescent Tags for and Sf1Ep Cells.

Unlabelled: The recently discovered methodologies to cultivate and genetically manipulate subsp. ( ) have significantly helped syphilis research, allowing the evaluation of antibiotic efficacy, performance of controlled studies to assess differential treponemal gene expression, and generation of loss-of-function mutants to evaluate the contribution of specific genetic loci to virulence. Building on this progress, we engineered the SS14 strain to express a red-shifted Green Fluorescent Protein (GFP) and Sf1Ep cells to express mCherry and blue fluorescent protein (BFP) for enhanced visualization.

Fearlessness as an Underlying Mechanism Leading to Conduct Problems: Testing the INTERFEAR Model in a Community Sample in Spain.

Conduct problems (CP) in childhood and adolescence have a significant impact on the individual, family, and community. To improve treatment for CP, there is a need to improve the understanding of the developmental pathways leading to CP in boys and girls. Prior research has linked the child's fearlessness and callous-unemotional (CU) traits, as well as experiences of parental warmth and punitive parenting, to CP.