Validating Structural Predictions of Conjugated Macromolecules in Espaloma-Enabled Reproducible Workflows.

We incorporated Espaloma forcefield parameterization into MoSDeF tools for performing molecular dynamics simulations of organic molecules with HOOMD-Blue. We compared equilibrium morphologies predicted for perylene and poly-3-hexylthiophene (P3HT) with the ESP-UA forcefield in the present work against prior work using the OPLS-UA forcefield. We found that, after resolving the chemical ambiguities in molecular topologies, ESP-UA is similar to GAFF.

Exploring the Perspectives of Canadian Clinicians Regarding Digitally Delivered Psychotherapies Utilized for Trauma-Affected Populations.

Many clinical sites shifted towards digital delivery of mental health services during the COVID-19 pandemic. There is still much to learn regarding tailoring digitally delivered interventions for trauma-affected populations. The current study examined the perceptions of Canadian mental health clinicians who provided digitally delivered psychotherapies utilized for trauma-affected populations.

A Comparative Study of Risk Factors for Falls in Total Hip and Knee Arthroplasty Patients and Community-Dwelling Older Adults.

Objectives: Falls in older adults are a public health concern, yet little is known about falls in adults with hip or knee total joint arthroplasty (TJA) who may be at a higher risk than the general population. The study objectives were to compare the number of fallers and fear of falling in TJA patients to age and sex matched community controls, and determine whether the type of risk factors for falls reported in TJA differed from the community group.

Methods: A cross sectional comparative study was conducted with patients waiting or recovering from TJA and age and sex matched comparison group of older adults residing in the community.

Paediatric strategy forum for medicinal product development in diffuse midline gliomas in children and adolescents ACCELERATE in collaboration with the European Medicines Agency with participation of the Food and Drug Administration.

Fewer than 10 % of children with diffuse midline glioma (DMG) survive 2 years from diagnosis. Radiation therapy remains the cornerstone of treatment and there are no medicinal products with regulatory approval. Although the biology of DMG is better characterized, this has not yet translated into effective treatments.

Biomonitoring PhIP, a Potential Prostatic Carcinogen, in the Hair of Healthy Men of African and European Ancestry.

Heterocyclic aromatic amines (HAAs), formed during the cooking of meat, are potential human carcinogens, underscoring the need for long-lived biomarkers to assess exposure and cancer risk. Frequent consumption of well-done meats containing 2-amino-1-methyl-6-phenylimidazo[4,5-]pyridine (PhIP), a prevalent HAA that is a prostatic carcinogen in rodents and DNA-damaging agent in human prostate cells, has been linked to aggressive prostate cancer (PC) pathology. African American (AA) men face nearly twice the risk for developing and dying from PC compared to White men.

Spatiotemporal regulation of alginate sub-structures at multiple scales revealed by monoclonal antibodies.

Alginates are abundant linear polysaccharides produced by brown algae and some bacteria. They have multiple biological roles and important medical and commercial uses. Alginates are comprised of D-mannuronic acid (M) and L-guluronic acid (G) and the ratios and distribution patterns of M and G profoundly impact their physiological and rheological properties.

A novel microsatellite instability test of sebaceous tumours to facilitate low cost universal screening for Lynch syndrome.

Background: One in five sebaceous tumour (ST) patients may have Lynch syndrome (LS), a hereditary cancer predisposition. LS patients benefit from cancer surveillance and prevention programmes and immunotherapy. Whilst universal tumour mismatch repair (MMR) deficiency testing is recommended in colorectal and endometrial cancers to screen for LS, there is no consensus screening strategy for ST, leading to low testing rates and inequity of care.

Use of alternative payment models for substance use disorder prevention in the United States: development of a conceptual framework.

Background: Alternative payment models (APMs) are methods through which insurers reimburse health care providers and are widely used to improve the quality and value of health care. While there is a growing movement to utilize APMs for substance use disorder (SUD) treatment services, they have rarely included SUD prevention strategies. Challenges to using APMs for SUD prevention include underdeveloped program outcome measures, inadequate SUD prevention funding, and lack of clarity regarding what prevention strategies might fit within the scope of APMs.

Top Ten Tips Palliative Care Clinicians Should Know About Rheumatology.

Systemic autoimmune rheumatic diseases (SARDs) consist of a broad range of immune-mediated multisystem diseases. They are chronic, incurable illnesses that often present in early to mid-life and can be associated with a high symptom burden, disability, and early mortality. Treatment guidelines for similar chronic, life-limiting conditions with uncertain disease courses now recommend palliative care (PC) assessment at the time of diagnosis.

Oral vs Intravenous Antibiotics for Fracture-Related Infections: The POvIV Randomized Clinical Trial.

Importance: Fracture-related infection (FRI) is a serious complication following fracture fixation surgery. Current treatment of FRIs entails debridement and 6 weeks of intravenous (IV) antibiotics. Lab data and retrospective clinical studies support use of oral antibiotics, which are less expensive and may have fewer complications than IV antibiotics.

Assessing post-operative dietary intake in older adult hip fracture patients: An observational study protocol.

Fragility fractures of the hip are a common injury in England. Meeting post-operative resting energy expenditure (REE) needs are fundamental to recovery from trauma that with greater nutritional intake, post-operative complications and length of stay can be reduced. However, dietary intake can be overlooked when the goal is prompt surgery to reduce pain and lower the risks of mortality at 30 days and 1 year.

Prevalence of cannabis consumption methods among people with medically recommended and nonmedical cannabis use in the United States.

Aims: Some cannabis consumption methods (e.g. smoking, vaping, dabbing) are associated with more harms than others (e.

Parental Perceptions of School Experiences for Children With Epilepsy.

Given the centrality of school to the lives of the more than 450 000 US children living with epilepsy, their interface with schools related to medical and educational needs is critical. This qualitative study explores parental experiences with school systems for the care and education of their children with epilepsy. Two 90-minute focus groups were empaneled with a total of 11 caregivers of children with epilepsy.

After neonatal care, what next? A qualitative study of mothers' post-discharge experiences after premature birth in Kenya.

Background: Approximately 15 million babies are born prematurely every year worldwide. Sub-Saharan Africa (SSA) and Asia account for more than half of the global preterm deliveries. Prominent healthcare structural and socio-economic factors in SSA, for example poverty and weak health systems, amplify vulnerabilities for mothers and premature babies; often leading to poor outcomes.

Trust in scientists and their role in society across 68 countries.

Science is crucial for evidence-based decision-making. Public trust in scientists can help decision makers act on the basis of the best available evidence, especially during crises. However, in recent years the epistemic authority of science has been challenged, causing concerns about low public trust in scientists.

Perceptions of science, science communication, and climate change attitudes in 68 countries - the TISP dataset.

Science is integral to society because it can inform individual, government, corporate, and civil society decision-making on issues such as public health, new technologies or climate change. Yet, public distrust and populist sentiment challenge the relationship between science and society. To help researchers analyse the science-society nexus across different geographical and cultural contexts, we undertook a cross-sectional population survey resulting in a dataset of 71,922 participants in 68 countries.

Trends and Epidemiology in Revision Total Hip Arthroplasty: A Large Database Study.

Background: The clinical and financial burden of revision total hip arthroplasty (rTHA) continues to grow. Therefore, further investigation is needed to characterize case volume, reason for failure, and postoperative complications. The purpose of this study was to characterize contemporary indications for and complications following rTHA.

How do lifestyle and environmental factors influence the sperm epigenome? Effects on sperm fertilising ability, embryo development, and offspring health.

Recent studies support the influence of paternal lifestyle and diet before conception on the health of the offspring via epigenetic inheritance through sperm DNA methylation, histone modification, and small non-coding RNA (sncRNA) expression and regulation. Smoking may induce DNA hypermethylation in genes related to anti-oxidation and insulin resistance. Paternal diet and obesity are associated with greater risks of metabolic dysfunction in offspring via epigenetic alterations in the sperm.

Use of implementation logic models in the Quadruple Aim QUERI: conceptualization and evolution.

Background: Implementation strategies are essential to deliver evidence-based programs that align with local context, resources, priorities, and preferences. However, it is not always clear how specific strategies are selected (vs. others) and strategies are not always operationalized clearly, distinctly, and dynamically.

An exceptionally rare case of a diffuse midline glioma with concomitant H3.1 K27M and G34R mutations in the HIST1H3C (H3C3) gene.

Histone mutations (H3 K27M, H3 G34R/V) are molecular features defining subtypes of paediatric-type diffuse high-grade gliomas (HGG) (diffuse midline glioma (DMG), H3 K27-altered, diffuse hemispheric glioma (DHG), H3 G34-mutant). The WHO classification recognises in exceptional cases, these mutations co-occur. We report one such case of a 2-year-old female presenting with neurological symptoms; MRI imaging identified a brainstem lesion which was biopsied.

Intraprosthetic Dislocation Following Dual Mobility Total Hip Arthroplasty: A Retrieval Analysis Study.

Background: Dual mobility (DM) implants in total hip arthroplasty provide excellent range of motion with low dislocation rates. A complication of this design is intraprosthetic dislocation (IPD), where the polyethylene (PE) liner dissociates from the femoral head. In older designs, IPD occurred due to a small head size and late PE wear with head-capture-mechanism failure.

Cerebrospinal fluid dynamics and subarachnoid space occlusion following traumatic spinal cord injury in the pig: an investigation using magnetic resonance imaging.

Background: Traumatic spinal cord injury (SCI) causes spinal cord swelling and occlusion of the subarachnoid space (SAS). SAS occlusion can change pulsatile cerebrospinal fluid (CSF) dynamics, which could have acute clinical management implications. This study aimed to characterise SAS occlusion and investigate CSF dynamics over 14 days post-SCI in the pig.

Psychological impact of an intensive care admission for COVID-19 on patients in the United Kingdom.

Background: The psychological impact of surviving an admission to an intensive care unit (ICU) with COVID-19 is uncertain. The objective of the study was to assess the prevalence of anxiety, depression and post-traumatic stress disorder (PTSD) symptoms in ICU survivors treated for COVID-19 infection, and identify risk factors for psychological distress.

Methods: This observational study was conducted at 52 ICUs in the United Kingdom.

Association of Ultrasound and Electrodiagnostic Studies in Patients Evaluated for Ulnar Neuropathy.

Purpose: Our goal was to determine the association between the severity of electrodiagnostic (EDX) studies with the cross-sectional area (CSA) of the ulnar nerve at the cubital tunnel using diagnostic ultrasound. Based on our clinical experience, we hypothesized there would not be a positive correlation between the severity of EDX and ulnar nerve CSA.

Methods: This was a retrospective analysis of patients 18 years or older evaluated from May 1, 2020, to June 31, 2021, referred for an upper limb EDX and neuromuscular ultrasound to evaluate for an upper limb neuropathy.