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.