Spin-Orbit Coupling and Admixture Coefficients in SA-CASSCF and MS-CASPT2, and Triplet Excitation Yield Simulated via Trajectory Surface Hopping and Calibrated SA-CASSCF in 1,2-Dioxetane Derivatives.

The energy gaps, spin-orbit coupling (SOC), and admixture coefficients over a series of the configurations are evaluated by the SA-CASSCF/6-31G, SA-CASSCF/6-31G*, SA-CASSCF/ANO-RCC-VDZP, and MS-CASPT2/ANO-RCC-VDZP to reveal the extent of the inaccuracy of the SA-CASSCF. By comparing the mean absolute errors for the energy gaps and the admixture coefficient magnitudes (ACMs) measured between the SA-CASSCF/6-31G, SA-CASSCF/6-31G*, or SA-CASSCF/ANO-RCC-VDZP and the MS-CASPT2/ANO-RCC-VDZP, the SA-CASSCF/6-31G is selected as the electronic structure method in the nonadiabatic molecular dynamics simulation. The major components of the ACMs of the SA-CASSCF/6-31G and MS-CASPT2/ANO-RCC-VDZP are identified and compared; we find that the ACMs are underestimated by the SA-CASSCF/6-31G, which is verified by the reasonable triplet quantum yield simulated by the trajectory surface hopping and the calibrated SA-CASSCF/6-31G.

Fecal microbiota transplantation to prevent acute graft-versus-host disease: pre-planned interim analysis of donor effect.

Gut microbiota disruptions after allogeneic hematopoietic cell transplantation (alloHCT) are associated with increased risk of acute graft-versus-host disease (aGVHD). We designed a randomized, double-blind placebo-controlled trial to test whether healthy-donor fecal microbiota transplantation (FMT) early after alloHCT reduces the incidence of severe aGVHD. Here, we report the results from the single-arm run-in phase which identified the best of 3 stool donors for the randomized phase.

Allergen-induced activation of epithelial P2Y receptors promotes ATP exocytosis and type 2 immunity in airways.

Background: Environmental allergens induce the release of danger signals from the airway epithelium that trigger type 2 immune responses and promote airway inflammation.

Objective: To investigate the role of allergen-stimulated P2Y receptor activation in regulating ATP, IL-33 and DNA release by human bronchial epithelial (hBE) cells and mouse airways.

Methods: hBE cells were exposed to Alternaria alternata extract and secretion of ATP, IL-33 and DNA were studied in vitro.

Improving MRI turbulence quantification by addressing the measurement errors caused by the derivatives of the turbulent velocity field - Sequence development and in-vitro validation.

Purpose: To improve the current method for MRI turbulence quantification which is the intravoxel phase dispersion (IVPD) method. Turbulence is commonly characterized by the Reynolds stress tensor (RST) which describes the velocity covariance matrix. A major source for systematic errors in MRI is the sequence's sensitivity to the variance of the derivatives of velocity, such as the acceleration variance, which can lead to a substantial measurement bias.

Mapping the aging brain: Insights into microstructural changes from free water-corrected fractional anisotropy.

Aging has a significant impact on brain structure, demonstrated by numerous MRI studies using diffusion tensor imaging (DTI). While these studies reveal changes in fractional anisotropy (FA) across different brain regions, they tend to focus on white matter tracts and cognitive regions, often overlooking gray matter and motor areas. Additionally, traditional DTI metrics can be affected by partial volume effects.

The Landscape of Hepatitis C Virus Infection in Pediatric Kidney Transplantation.

Hepatitis C virus (HCV) infection is increasing in prevalence due to the growing opioid epidemic; however, its impact on pediatric kidney transplantation is unknown. This study compared kidney transplant outcomes between HCV-positive and propensity-score-weighted HCV-negative pediatric recipients. It also examined HCV-positive kidney utilization for pediatric transplantation in the United States.

A forward genetic screen identifies potassium channel essentiality in SHH medulloblastoma maintenance.

Distinguishing tumor maintenance genes from initiation, progression, and passenger genes is critical for developing effective therapies. We employed a functional genomic approach using the Lazy Piggy transposon to identify tumor maintenance genes in vivo and applied this to sonic hedgehog (SHH) medulloblastoma (MB). Combining Lazy Piggy screening in mice and transcriptomic profiling of human MB, we identified the voltage-gated potassium channel KCNB2 as a candidate maintenance driver.

Are AI chatbots concordant with evidence-based cancer screening recommendations?

Objective: This study aimed to assess whether information from AI chatbots on benefits and harms of breast and prostate cancer screening were concordant with evidence-based cancer screening recommendations.

Methods: Seven unique prompts (four breast cancer; three prostate cancer) were presented to ChatGPT in March 2024. A total of 60 criteria (30 breast; 30 prostate) were used to assess the concordance of information.

The silent pandemic of stress: impact on menstrual cycle and ovulation.

In the current age of technological advancement, stress has emerged as a silent pandemic affecting individuals, especially young generations, globally. Factors such as increased competition, social pressures fueled by social media and smartphones, and a sense of diminished control in the face of modern challenges contribute to rising stress levels. In addition to the negative implications on mental well-being, stress affects physiological processes such as the menstrual cycle.

Contribution of Nuclear Fragmentation to Dose and RBE in Carbon-Ion Radiotherapy.

Variable relative biological effectiveness (RBE) of carbon radiotherapy may be calculated using several models, including the microdosimetric kinetic model (MKM), stochastic MKM (SMKM), repair-misrepair-fixation (RMF) model, and local effect model I (LEM), which have not been thoroughly compared. In this work, we compared how these four models handle carbon beam fragmentation, providing insight into where model differences arise. Monoenergetic and spread-out Bragg peak carbon beams incident on a water phantom were simulated using Monte Carlo.

Comparative Adsorption of Porcine Reproductive and Respiratory Syndrome Virus Strains to Minnesota Soils.

Porcine reproductive and respiratory syndrome (PRRS) is an endemic disease affecting the swine industry. The disease is caused by the PRRS virus (PRRSV). Despite extensive biosecurity and control measures, the persistence and seasonality of the virus have raised questions about the virus's environmental dynamics during the fall season when the yearly epidemic onset begins and when crop harvesting and manure incorporation into the field occur.

Alginate Hydrogel Beads with a Leakproof Gold Shell for Ultrasound-Triggered Release.

Focused ultrasound has advantages as an external stimulus for drug delivery as it is non-invasive, has high precision and can penetrate deep into tissues. Here, we report a gold-plated alginate (ALG) hydrogel system that retains highly water-soluble small-molecule fluorescein for sharp off/on release after ultrasound exposure. The ALG is crosslinked into beads with calcium chloride and layered with a polycation to adjust the surface charge for the adsorption of catalytic platinum nanoparticles (Pt NPs).

Impact of a Novel Two-Phase Natural Deep Eutectic Solvent-Assisted Extraction on the Structural, Functional, and Flavor Properties of Hemp Protein Isolates.

Defatting dehulled hemp seeds is a crucial step prior to protein extraction. However, conventional methods rely on flammable solvents, posing significant health, safety, and environmental concerns. Additionally, hemp protein has poor extractability, challenging functionality, and flavor limitations, restricting its broader application in foods.

p97 Inhibitors Possessing Antiviral Activity Against SARS-CoV-2 and Low Cytotoxicity.

p97 (also known as valosin-containing protein, VCP) is a member of the AAA+ ATPase family and is intimately associated with protein quality control and homeostasis regulation. Therefore, pharmaceutical inhibition of p97 has been actively pursued as an anticancer strategy. Recently, p97 has emerged as an important pro-viral host factor and p97 inhibitors are being evaluated as potential antiviral agents.

Relatedness of White-Tailed Deer from Culling Efforts Within Chronic Wasting Disease Management Zones in Minnesota.

In white-tailed deer (), closely related females form social groups, avoiding other social groups. Consequently, females infected with chronic wasting disease (CWD) are more likely to infect social group members. Culling has been used to reduce CWD transmission in high-risk areas; however, its effectiveness in removing related individuals has not been assessed.

Machine Learning Models for the Early Real-Time Prediction of Deterioration in Intensive Care Units-A Novel Approach to the Early Identification of High-Risk Patients.

Predictive machine learning models have made use of a variety of scoring systems to identify clinical deterioration in ICU patients. However, most of these scores include variables that are dependent on medical staff examining the patient. We present the development of a real-time prediction model using clinical variables that are digital and automatically generated for the early detection of patients at risk of deterioration.

Environmental Applications of Mass Spectrometry for Emerging Contaminants.

Emerging contaminants (ECs), encompassing pharmaceuticals, personal care products, pesticides, and industrial chemicals, represent a growing threat to ecosystems and human health due to their persistence, bioaccumulation potential, and often-unknown toxicological profiles. Addressing these challenges necessitates advanced analytical tools capable of detecting and quantifying trace levels of ECs in complex environmental matrices. This review highlights the pivotal role of mass spectrometry (MS) in monitoring ECs, emphasizing its high sensitivity, specificity, and versatility across various techniques such as Gas Chromatography-Mass Spectrometry (GC-MS), Liquid Chromatography-Mass Spectrometry (LC-MS), and High-Resolution Mass Spectrometry (HR-MS).

Purine but Not Pyrimidine De Novo Nucleotide Biosynthesis Inhibitors Strongly Enhance the Antiviral Effect of Corresponding Nucleobases Against Dengue Virus.

Every year, dengue virus affects hundreds of millions of individuals worldwide. To date, there is no specific medication to treat dengue virus infections. Nucleobases, the base of a nucleoside without ribose, are understudied as potential treatments for viral infections.

Characterizing Stream Condition with Benthic Macroinvertebrates in Southeastern Minnesota, USA: Agriculture, Channelization, and Karst Geology Impact Lotic Habitats and Communities.

Prior to implementing watershed-wide projects to reduce the impacts of agriculture on regional streams and rivers, stream habitats and benthic aquatic macroinvertebrate communities were assessed at 15 sites on the South Branch Root River and its major tributaries in southeastern Minnesota, USA. Triplicate kick-net samples were collected from each site during three time periods (1998, 1999, 2006/2008) and stream habitats were inventoried within 150 m long sections at each site. In total, 26,760 invertebrates representing 84 taxa were collected and used to rate stream sites using a regional multi-metric benthic index of biotic integrity (BIBI).

Resistance of to Trimethoprim: Insights into Genes Encoding Dihydrofolate Reductase, Thymidylate Synthase and Serine Hydroxymethyltransferase in the Rickettsiales.

Bacterial and eukaryotic dihydrofolate reductase (DHFR) enzymes are essential for DNA synthesis and are differentially sensitive to the competitive inhibitors trimethoprim and methotrexate. Unexpectedly, trimethoprim did not reduce abundance, and the Stri DHFR homolog contained amino acid substitutions associated with trimethoprim resistance in . A phylogenetic tree showed good association of DHFR protein sequences with supergroup A and B assignments.

Genome-Wide Association and Genomic Prediction of Alfalfa ( L.) Biomass Yield Under Drought Stress.

Developing drought-resistant alfalfa ( L.) that maintains high biomass yield is a key breeding goal to enhance productivity in water-limited areas. In this study, 424 alfalfa breeding families were analyzed to identify molecular markers associated with biomass yield under drought stress and to predict high-merit plants.

Cell Type Specific Suppression of Hyper-Recombination by Human RAD18 Is Linked to Proliferating Cell Nuclear Antigen K164 Ubiquitination.

RAD18 is a conserved eukaryotic E3 ubiquitin ligase that promotes genome stability through multiple pathways. One of these is gap-filling DNA synthesis at active replication forks and in post-replicative DNA. RAD18 also regulates homologous recombination (HR) repair of DNA breaks; however, the current literature describing the contribution of RAD18 to HR in mammalian systems has not reached a consensus.

Clinical Benefit of Pegylated Liposomal Doxorubicin and High Prevalence of Pre-Existing Psychiatric Conditions in Patients with Desmoid-Type Fibromatosis.

Desmoid-type fibromatosis (DTF) is a locally invasive tumor composed of myofibroblast-like cells and collagen; it does not metastasize but can cause significant local morbidity. Most sporadic cases are associated with mutations in the CTNNB1 gene, which encodes beta-catenin. Various treatments have been used with differing efficacy and toxicity profiles.

Chronic Neutrophilic Leukemia: Advances in Diagnosis, Genetic Insights, and Management Strategies.

CNL is a rare subtype of MPNs characterized by persistent neutrophilia, bone marrow hypercellularity, and specific genetic mutations, particularly in the gene. Advances in molecular diagnostics have greatly enhanced our understanding of CNL, distinguishing it from other myeloproliferative disorders and refining diagnostic criteria. This review provides an updated overview of CNL, focusing on breakthroughs in genetic profiling, including novel mutations with potential prognostic value and implications for targeted therapy.