Minimum Energy Conical Intersection Optimization Using DFT/MRCI(2).

The combined density functional theory and multireference configuration interaction (DFT/MRCI) method is a semiempirical electronic structure approach that is both computationally efficient and has predictive accuracy for the calculation of electronic excited states and for the simulation of electronic spectroscopies. However, given that the reference space is generated via a selected-CI procedure, a challenge arises in the construction of smooth potential energy surfaces. To address this issue, we treat the local discontinuities that arise as noise within the Gaussian progress regression framework and learn the surfaces by explicitly incorporating and optimizing a white-noise kernel.

Biologic Therapies for Chronic Obstructive Pulmonary Disease: A Systematic Review and Network Meta-Analysis of Randomized Controlled Trials.

Background: Despite limited breakthroughs in COPD pharmacotherapy, recent trials have shown promising results for biologics in COPD patients. However, robust evidence synthesis in this area is currently lacking.

Methods: We conducted a systematic review of MEDLINE, EMBASE, and Cochrane CENTRAL from inception to July 17, 2024, to identify randomized trials of biologic medications in patients with COPD.

Understanding the cost-utility of implementing HIV self-testing with digital-based supports.

Introduction: HIV self-testing (HIVST) is an innovative strategy that has been shown to increase uptake of HIV testing compared to conventional facility-based testing. HIVST implementation with digital-based supports may help facilitate testing accessibility and linkage to care after a reactive self-test. Economic evidence around community-based implementation of HIVST is growing; however, economic evidence around digital-based HIVST approaches remains limited.

A short screen for lifetime sexual victimization experiences: Expanding research on the Sexual Abuse History Questionnaire (SAHQ) across cultures, genders, and sexual identities.

The Sexual Abuse History Questionnaire (SAHQ), a widely used screening tool for childhood sexual abuse (CSA) and adolescent/adult sexual assault (AASA) experiences, has limited examination of its psychometric properties in diverse populations. Our study assessed the SAHQ's psychometric properties (i.e.

International medical graduates representation in pathology academic workforce, departmental leadership and society leadership.

Compared with the overall physician workforce, pathologist workforce in the United States has significant representation of international medical graduates (IMGs). IMG representation in the academic pathology workforce, as well as in departmental and pathology societal leadership, has not been documented. In this cross-sectional study, we surveyed a sample of 20 North American academic pathology departmental publicly available websites.

Surface immobilization of single atoms on heteroatom-doped carbon nanospheres through phenolic-mediated interfacial anchoring for highly efficient biocatalysis.

Single-atom catalysts (SACs) dispersed on support materials exhibit exceptional catalytic properties that can be fine-tuned through interactions between the single atoms and the support. However, selectively controlling the spatial location of single metal atoms while simultaneously harmonizing their coordination environment remains a significant challenge. Here, we present a phenolic-mediated interfacial anchoring (PIA) strategy to prepare SACs with Fe single atoms anchored on the surface of heteroatom-doped carbon nanospheres.

Functionally active modulators targeting the LRRK2 WD40 repeat domain identified by FRASE-bot in CACHE Challenge #1.

Critical Assessment of Computational Hit-Finding Experiments (CACHE) Challenges emerged as real-life stress tests for computational hit-finding strategies. In CACHE Challenge #1, 23 participants contributed their original workflows to identify small-molecule ligands for the WD40 repeat (WDR) of LRRK2, a promising Parkinson's target. We applied the FRASE-based hit-finding robot (FRASE-bot), a platform for interaction-based screening allowing a drastic reduction of the explorable chemical space and a concurrent detection of putative ligand-binding sites.

Objective Neurophysiological Measures of Cognitive Performance in Elite Ice Hockey Players.

Introduction: Athletic peak performance is increasingly focused on cognitive and mental factors. In the current study, cognitive performance was measured by neurophysiological responses in elite Junior-A hockey players.

Methods: Neurophysiological brain vital signs were extracted from event-related potentials (ERPs) to evaluate auditory sensation (the N100), basic attention (the P300), and cognitive processing (the N400).

Naxos Disease and Related Cardio-Cutaneous Syndromes.

Naxos disease is a rare autosomal recessive condition combining arrhythmogenic right ventricular cardiomyopathy, woolly hair, and palmoplantar keratoderma. The first identified causative variant was in the gene encoding the desmosomal protein plakoglobin. Naxos disease exhibits fibro-fatty myocardial replacement with immunohistological abnormalities in cardiac protein and signaling pathways, highlighting the role of inflammation and potential anti-inflammatory treatments.

Epidemiology of Epstein-Barr Virus Chronic High Viral Load in Kidney Transplant Recipients.

Background: Epstein-Barr virus (EBV) chronic high viral load (CHVL) may be defined by >16 000 copies/mL whole blood or >200 copies/10 peripheral blood mononuclear cells in >50% samples exceeding 6 mo. EBV CHVL has only been characterized in a few small pediatric studies, with heterogeneous results and unclear clinical significance.

Methods: This single-center observational study evaluated adult and pediatric kidney transplant recipients transplanted between 2010 and 2021 on tacrolimus/mycophenolate-based/prednisone immunosuppression.

Do meteorological variables impact air quality differently across urbanization gradients? A case study of Kaohsiung, Taiwan, China.

Air pollution has become a major challenge to global urban sustainable development, necessitating urgent solutions. Meteorological variables are key determinants of air quality; however, research on their impact across different urban gradients remains limited, and their mechanisms are largely unexplored. This study investigates the dynamic effects of meteorological variables on air quality under varying levels of urbanization using Kaohsiung City, Taiwan, as a case study.

Distribution of Tunisian beet wild relatives ( sp.) according to morphological characteristics and eco-geographical origin.

subsp. (L.) Arcang.

Characterization and effective expansion of CD4CD8 TCRαβ T cells from individuals living with type 1 diabetes.

CD4CD8 TCRαβ (double-negative [DN]) T cells represent a rare T cell population that promotes immunological tolerance through various cytotoxic mechanisms. In mice, autologous transfer of DN T cells has shown protective effects against autoimmune diabetes and graft-versus-host disease. Here, we characterized human DN T cells from people living with type 1 diabetes (PWT1D) and healthy controls.

The significance of isolated de novo red patches in the bladder in patients referred with suspected urinary tract cancer: Results from the IDENTIFY study.

Objectives: To assess the contemporary malignancy rate in isolated de novo red patches in the bladder and associated risk factors for better selection of red patch biopsy.

Patients: Patients from the IDENTIFY dataset; Patients referred to secondary care with suspected urinary tract cancer and found to have isolated de novo red patches on cystoscopy.

Methods: We reported the unadjusted cancer prevalence in isolated de novo red patches that were biopsied; multivariable logistic regression was used to explore cancer-associated risk factors including age, sex, smoking, type of haematuria, LUTS, UTIs and a suspicious-looking red patch (as reported by the cystoscopist).

SPIRIT-DEFINE explanation and elaboration: recommendations for enhancing quality and impact of early phase dose-finding clinical trials protocols.

Unlabelled: Transparent and accurate reporting in early phase dose-finding (EPDF) clinical trials is crucial for informing subsequent larger trials. The SPIRIT statement, designed for trial protocol content, does not adequately cover the distinctive features of EPDF trials. Recent findings indicate that the protocol contents in past EPDF trials frequently lacked completeness and clarity.

CONSORT-DEFINE explanation and elaboration: recommendations for enhancing reporting quality and impact of early phase dose-finding clinical trials.

Unlabelled: Early phase dose-finding (EPDF) trials are key in the development of novel therapies, with their findings directly informing subsequent clinical development phases and providing valuable insights for reverse translation. Comprehensive and transparent reporting of these studies is critical for their accurate and critical interpretation, which may improve and expedite therapeutic development. However, quality of reporting of design characteristics and results from EPDF trials is often variable and incomplete.

Misdiagnosed hamstring strain injury: a case report of early cauda equina syndrome.

Objective: This case report discusses the diagnostic challenges associated with the early identification of cauda equina syndrome in a 25-year-old patient without lumbar spinal pain. It introduces a new classification scheme related to a more effective diagnosis.

Clinical Features: The patient experienced pain in the right hamstring, diagnosed as a pulled muscle.

A qualitative study investigating research priorities and investigative capacity in sports-focused chiropractic research, part 2: exploring the challenges and opportunities for research capacity development.

Objectives: To explore the challenges and opportunities for research capacity development in the sports chiropractic field.

Methods: A qualitative description study was conducted using semi-structured interviews with 20 sports chiropractic researchers from eight countries and focus group interviews with 12 sports chiropractic leaders from Canada.

Results: Challenges and opportunities for research capacity development were identified within four main themes - 1) affiliations and collaborations, 2) human resources, 3) financial resources, and 4) operational resources.

Management of persistent patellofemoral pain conditions using a tricompartmental offloading knee brace: a case series.

Objective: To describe the utility of a tricompartmental offloading knee brace as an adjunct intervention for managing persistent PFP conditions.

Clinical Features: Three cases of active adult females with persistent PFP following non-response to conventional and guideline aligned management strategies are presented.

Intervention And Outcomes: Patients were managed using a tricompartmental offloading knee brace alongside individualized exercise programs for up to 12 weeks.

The Evaluation of Change in Psychosocial Risk With Caregivers of Children With Chronic Kidney Disease: A Short-term Longitudinal Mixed-Methods Study.

Background: The COVID-19 pandemic and its accompanying safeguards intensified many of the ongoing daily challenges faced by caregivers of young people with chronic kidney disease (CKD) both pre-transplant and post-transplant, and also created a variety of new and pressing concerns. Little is known about how these families managed this unexpected adversity in their lives.

Objective: To evaluate change in psychosocial risk for families of young people with CKD during the COVID-19 pandemic health emergency from the perspective of caregivers.

The design space of E(3)-equivariant atom-centred interatomic potentials.

Molecular dynamics simulation is an important tool in computational materials science and chemistry, and in the past decade it has been revolutionized by machine learning. This rapid progress in machine learning interatomic potentials has produced a number of new architectures in just the past few years. Particularly notable among these are the atomic cluster expansion, which unified many of the earlier ideas around atom-density-based descriptors, and Neural Equivariant Interatomic Potentials (NequIP), a message-passing neural network with equivariant features that exhibited state-of-the-art accuracy at the time.

Hepatitis C Virus Seroprevalence, Incidence, and Screening Patterns in Ontario Preexposure Prophylaxis Users.

Background: Hepatitis C virus (HCV) has emerged as a sexually transmitted infection in gay, bisexual, and other men who have sex with men (GBM). We estimated the seroprevalence and incidence of HCV infection and examined patterns of HCV testing among GBM using human immunodeficiency virus preexposure prophylaxis (PrEP) in Ontario, Canada.

Methods: We analyzed data from the Ontario PrEP Cohort Study (ON-PrEP), a prospective cohort of PrEP users from 10 Ontario clinics.