Introducing GPU Acceleration into the Python-Based Simulations of Chemistry Framework.

We introduce the first version of GPU4PySCF, a module that provides GPU acceleration of methods in PySCF. As a core functionality, this provides a GPU implementation of two-electron repulsion integrals (ERIs) for contracted basis sets comprising up to functions using the Rys quadrature. As an illustration of how this can accelerate a quantum chemistry workflow, we describe how to use the ERIs efficiently in the integral-direct Hartree-Fock build and nuclear gradient construction.

Prescribing Psychostimulants for the Treatment of Stimulant Use Disorder: Navigating the Federal Legal Landscape.

Stimulant use disorder (StUD) is a rapidly growing concern in the United States, with escalating rates of death attributed to amphetamines and cocaine. No medications are currently approved for StUD treatment, leaving clinicians to navigate off-label medication options. Recent studies suggest that controlled prescription psychostimulants such as dextroamphetamine, methylphenidate, and modafinil are associated with reductions in self-reported stimulant use, craving, and depressive symptoms.

Mental Distress Posed by the Co-Experience of Elder Mistreatment and Social Isolation: A Study with Older Korean Americans.

This study examined the concurrent effects of social isolation and elder mistreatment on mental distress in older Korean Americans (= 2,122, Mean age = 73.4). Approximately 44% experienced mistreatment, with 32% exposed to a single type and 12% to multiple types (polyvictimization).

Impact of Subsurface Oxygen on CO Charging Energy Changes in Cu Surfaces.

Subsurface oxygen in oxide-derived copper catalysts significantly influences CO activation. However, its effect on the molecular charging process, the key to forming the CO intermediate, remains poorly understood. We employ many-body perturbation theory to investigate the impact of the structural factors induced by the subsurface oxygen on the charged activation of CO.

Greenhouse Gas Emissions and Decarbonization Potential of Global Fired Clay Brick Production.

Fired clay bricks (FCBs) are a dominant building material globally due to their low cost and simplicity of production, especially in low- and middle-income countries. With a projected rising housing demand, commensurate growth in brick demand is anticipated, the production of which could result in significant greenhouse gas (GHG) emissions. Robust models are needed to estimate brick demand and emissions to systematically address decarbonization pathways.

Molecular-Scale Insights into the Heterogeneous Interactions between an -Terphenyl Isocyanide Ligand and Noble Metal Nanoparticles.

The structural and chemical properties of metal nanoparticles are often dictated by their interactions with molecular ligand shells. These interactions are highly material-specific and can vary significantly even among elements within the same group or materials with similar crystal structure. In this study, we surveyed the heterogeneous interactions between an -terphenyl isocyanide ligand and Au and Ag nanoparticles (NPs) at the single-molecule limit.

Decontamination and Surface Analysis of PFAS-Contaminated Fire Suppression System Pipes: Effects of Cleaning Agents and Temperature.

Per- and polyfluoroalkyl substances (PFAS)-containing firefighting foam have been used in stationary fire suppression systems for several decades. However, there is a lack of research on how to decontaminate PFAS-contaminated infrastructure and evaluate treatment efficiency. This study assessed the removal of PFAS from stainless steel pipe surfaces using different cleaning agents (tap water, methanol, and aqueous solutions containing 10 and 20 wt % of butyl carbitol (BC)) at different temperatures (20 °C, 40 °C, and 70 °C).

Limited Utility of Routine Surveillance Ultrasound in Differentiated Thyroid Cancer Patients With Undetectable Postoperative Thyroglobulin Levels.

Background: Neck ultrasound (US) and serum thyroglobulin (Tg) measurements are mainstays of long-term differentiated thyroid cancer (DTC) surveillance. Given the high sensitivity of serum Tg, we aimed to assess the utility of neck US in DTC patients who underwent total thyroidectomy and have undetectable serum Tg.

Methods: We performed a retrospective cohort analysis of DTC patients who underwent a total thyroidectomy at our institution (2010-2023) and received US-guided fine needle aspiration (FNA) during their surveillance.

Endothelial FOXM1 and Dab2 promote diabetic wound healing.

Diabetes mellitus can cause impaired and delayed wound healing, leading to lower extremity amputations; however, the mechanisms underlying the regulation of vascular endothelial growth factor-dependent (VEGF-dependent) angiogenesis remain unclear. In our study, the molecular underpinnings of endothelial dysfunction in diabetes are investigated, focusing on the roles of disabled-2 (Dab2) and Forkhead box M1 (FOXM1) in VEGF receptor 2 (VEGFR2) signaling and endothelial cell function. Bulk RNA-sequencing analysis identified significant downregulation of Dab2 in high-glucose-treated primary mouse skin endothelial cells.

Multidimensional, integrative profiling identifies BCL2L1 methylation as a predictor of MCL1 dependency in pediatric malignancies.

Pediatric high-grade gliomas (pHGGs) are the most aggressive brain tumors in children, necessitating innovative therapies to improve outcomes. Unlike adult gliomas, recent research reveals that childhood gliomas have distinct biological features, requiring specific treatment strategies. Here, we focused on deciphering unique genetic dependencies specific to childhood gliomas.

Genomic sequencing in diverse and underserved pediatric populations: parent perspectives on understanding, uncertainty, psychosocial impact, and personal utility of results.

Purpose: Limited evidence evaluates parents' perceptions of their child's clinical genomic sequencing (GS) results, particularly among individuals from medically underserved groups. Five Clinical Sequencing Evidence-Generating Research (CSER) consortium studies performed GS in children with suspected genetic conditions with high proportions of individuals from underserved groups to address this evidence gap.

Methods: Parents completed surveys of perceived understanding, personal utility, and test-related distress after GS result disclosure.

Impact of Scleroderma-Associated Autoantibodies on Clinical Outcome Assessments: Post Hoc Analysis From a Randomised, Double-blind, Placebo-controlled, Phase 3 Trial of Tocilizumab in Scleroderma.

Objective: Scleroderma-associated autoantibodies (SSc-Abs) are specific in participants (pts) with systemic sclerosis and are associated with organ involvement. Our objective was to assess the influence of baseline SSc-Abs on the trajectories of the clinical outcome assessments (COAs) in a phase III randomized controlled trial.

Methods: We used data on both the groups who received placebo (Pbo) and tocilizumab from the focuSSced trial.

BaNDyT: Bayesian Network Modeling of Molecular Dynamics Trajectories.

Bayesian network modeling (BN modeling, or BNM) is an interpretable machine learning method for constructing probabilistic graphical models from the data. In recent years, it has been extensively applied to diverse types of biomedical data sets. Concurrently, our ability to perform long-time scale molecular dynamics (MD) simulations on proteins and other materials has increased exponentially.

Pegloticase and Methotrexate Cotherapy in Patients With Uncontrolled Gout With Prior Pegloticase Monotherapy Failure: Findings of an Open-Label Trial.

Objective: Patients with uncontrolled gout have few treatment options. Pegloticase lowers serum urate (SU) levels, but antidrug antibodies limit SU-lowering response and increase infusion reaction (IR) risk. Methotrexate (MTX) cotherapy increases pegloticase response rates and lowers IR risk in pegloticase-naïve patients.

Circulating Tumor HPV-DNA in the Management of HPV-Positive Oropharyngeal Carcinoma: A Systematic Review.

Purpose: Blood-borne, cell-free DNA has been proposed as a means of individualizing the management of human papillomavirus (HPV)-positive oropharyngeal carcinoma.

Methods And Materials: This study was designed based on the Preferred Reporting Items for Systematic Review and Meta-Analysis Protocols (PRISMA-P) statement. A comprehensive literature search of peer-reviewed publications from January 2013 to January 2024 was undertaken to identify prospective studies pertaining to the use of circulating HPV-DNA for oropharyngeal carcinoma.

Deciphering the toxic effects of polystyrene nanoparticles on erythropoiesis at single-cell resolution.

Polystyrene nanoparticles pose significant toxicological risks to aquatic ecosystems, yet their impact on zebrafish ( ) embryonic development, particularly erythropoiesis, remains underexplored. This study used single-cell RNA sequencing to comprehensively evaluate the effects of polystyrene nanoparticle exposure on erythropoiesis in zebrafish embryos. validation experiments corroborated the transcriptomic findings, revealing that polystyrene nanoparticle exposure disrupted erythrocyte differentiation, as evidenced by the decrease in mature erythrocytes and concomitant increase in immature erythrocytes.

Alveolar Bone Quality in Individuals With Cleft Lip and Palate With Missing Lateral Incisors: Orthodontic Space Closure Versus Space Opening.

The purpose of this study was to quantitatively assess the alveolar bone support of teeth adjacent to the cleft site in individuals with nonsyndromic cleft lip and palate (CLP) who have undergone either orthodontic space closure or space opening for missing lateral incisors. A cross-sectional retrospective study. University orthodontic clinic serving individuals with CLP.

Vascular HIF2 Signaling Prevents Cardiomegaly, Alveolar Congestion, and Capillary Remodeling During Chronic Hypoxia.

Background: Hypoxia is associated with the onset of cardiovascular diseases including cardiac hypertrophy and pulmonary hypertension. HIF2 (hypoxia-inducible factor 2) signaling in the endothelium mediates pulmonary arterial remodeling and subsequent elevation of the right ventricular systolic pressure during chronic hypoxia. Thus, novel therapeutic opportunities for pulmonary hypertension based on specific HIF2 inhibitors have been proposed.

Re-defining the interpretation of 24-h urine studies for stone formers.

Objectives: To identify associations between 24-h urine abnormalities and clinical risk factors for recurrent stone formers.

Patients And Methods: The Registry for Stones of the Kidney and Ureter was queried for all patients who underwent 24-h urine studies. Patients were categorised by the number of clinical risk factors for recurrent stone disease.

Reductive Adjuvant Nanosystem for Alleviated Atopic Dermatitis Syndromes.

Atopic dermatitis (AD) is a recurrent and chronic inflammatory skin condition characterized by a high lifetime prevalence and significant impairment of patients' quality of life, primarily due to intense itching and discomfort. However, current pharmacological interventions provide only moderate efficacy and are frequently accompanied by adverse side effects. The immune-pathogenesis of AD involves dysregulation of the Th2 immune response and exacerbation of inflammation related to excessive reactive oxygen species (ROS).

Association of Cardiovascular Risk Factors With Major and Minor Electrocardiographic Abnormalities: A Report From the Cross-Sectional Phase of Tehran Cohort Study.

Background And Aims: In the current study, we aimed to identify the association between major and minor electrocardiographic abnormalities and cardiovascular risk factors.

Methods: We used the Tehran cohort study baseline data, an ongoing multidisciplinary, longitudinal study designed to identify cardiovascular disease risk factors in the adult population of Tehran. The electrocardiograms (ECGs) of 7630 Iranian adults aged 35 years and above were analyzed.

Randomized clinical trial of peer integrated collaborative care intervention after physical injury.

Objectives: The goal of the current study was to assess the effectiveness of a peer integrated collaborative care intervention for postinjury outcomes.

Methods: Injury survivors ≥18 years of age were screened for post-traumatic stress disorder (PTSD) symptoms and severe postinjury concerns; screen-positive patients were randomized to the intervention versus enhanced usual care control conditions. The collaborative care intervention included peer support and care management.