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PathInHydro, a Set of Machine Learning Models to Identify Unbinding Pathways of Gas Molecules in [NiFe] Hydrogenases.
J Chem Inf Model
January 2025
Institute of Chemistry, Technische Universität Berlin, Straße des 17. Juni 135, Berlin 10623, Germany.
Machine learning (ML) is a powerful tool for the automated data analysis of molecular dynamics (MD) simulations. Recent studies showed that ML models can be used to identify protein-ligand unbinding pathways and understand the underlying mechanism. To expedite the examination of MD simulations, we constructed PathInHydro, a set of supervised ML models capable of automatically assigning unbinding pathways for the dissociation of gas molecules from [NiFe] hydrogenases, using the unbinding trajectories of CO and H from [NiFe] hydrogenase as a training set.
View Article and Find Full Text PDFBackground: Poverty is both a cause and a consequence of poor health, and the scarcity of resources limits access to essential health care services.
Aim: To highlight the implications on health of the often-neglected social determinants.
Methods: We examined the experiences of Shahida Parveen, a middle-aged, unmarried woman, living in a resource-poor setting in Rawalpindi, Pakistan, and the interplay of the social determinants and inadequate safety nets on her health and wellbeing.
Sex-associated differences in incentive salience and drinking behaviour in a rodent model of alcohol relapse.
Addict Biol
January 2025
Department of Psychiatry and Psychotherapy, Charité - Universitätsmedizin Berlin, Berlin, Germany.
The ability of environmental cues to trigger alcohol-seeking behaviours is thought to facilitate problematic alcohol use. Individuals' tendency to attribute incentive salience to cues may increase the risk of addiction. We sought to study the relationship between incentive salience and alcohol addiction using non-preferring rats to model the heterogeneity of human alcohol consumption, investigating both males and females.
View Article and Find Full Text PDFCumulative Social Disadvantage and Medicinal Cannabis Use Among Younger Adults in Rural Communities: A Mixed Methods Approach.
J Psychoactive Drugs
January 2025
Center for Critical Public Health, The Institute for Scientific Analysis, Alameda, CA, USA.
This mixed-methods study investigated the role of medicinal cannabis use among younger adults who live in rural communities and experience high levels of cumulative social disadvantage (CSD). Results are based on cross-sectional surveys and online interviews with 153 younger adults (18-35-years old) in rural California. We assessed participants' levels of CSD (high, medium, and low) and examined associations with perceived general physical and mental health and with medicinal use of cannabis (MUC).
View Article and Find Full Text PDFDisparities in Surgical Intervention in Pediatric Patients With Submucous Cleft Palate and Velopharyngeal Dysfunction.
Otolaryngol Head Neck Surg
January 2025
Department of Otolaryngology, University of Pittsburgh School of Medicine, Pittsburgh, Pennsylvania, USA.
Objective: To evaluate factors impacting access to and timing of surgery in patients with submucous cleft palate (SMCP) and velopharyngeal dysfunction (VPD).
Study Design: Retrospective cohort study.
Setting: Single academic medical center.
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