Characteristics of nursing homes with high rates of invasive methicillin-resistant Staphylococcus aureus infections.

Background: Nursing home residents experience a large burden of invasive methicillin-resistant Staphylococcus aureus (MRSA) infections. Data are limited regarding nursing home characteristics associated with differences in facility-level invasive MRSA rates.

Methods: We analyzed 2011-2015 data from CDC's Emerging Infections Program (EIP) active population- and laboratory-based surveillance for invasive MRSA cases within seven states.

Electronic structure simulations in the cloud computing environment.

The transformative impact of modern computational paradigms and technologies, such as high-performance computing (HPC), quantum computing, and cloud computing, has opened up profound new opportunities for scientific simulations. Scalable computational chemistry is one beneficiary of this technological progress. The main focus of this paper is on the performance of various quantum chemical formulations, ranging from low-order methods to high-accuracy approaches, implemented in different computational chemistry packages and libraries, such as NWChem, NWChemEx, Scalable Predictive Methods for Excitations and Correlated Phenomena, ExaChem, and Fermi-Löwdin orbital self-interaction correction on Azure Quantum Elements, Microsoft's cloud services platform for scientific discovery.

Effects of inbreeding on reproductive success in endangered North Atlantic right whales.

Only approximately 356 North Atlantic right whales () remain. With extremely low levels of genetic diversity, limited options for mates, and variation in reproductive success across females, there is concern regarding the potential for genetic limitations of population growth from inbreeding depression. In this study, we quantified reproductive success of female North Atlantic right whales with a modified de-lifing approach using reproductive history information collected over decades of field observations.

Feline Infectious Peritonitis mRNA Vaccine Elicits Both Humoral and Cellular Immune Responses in Mice.

Feline infectious peritonitis (FIP) is a devastating and often fatal disease caused by feline coronavirus (FCoV). Currently, there is no widely used vaccine for FIP, and many attempts using a variety of platforms have been largely unsuccessful due to the disease's highly complicated pathogenesis. One such complication is antibody-dependent enhancement (ADE) seen in FIP, which occurs when sub-neutralizing antibody responses to viral proteins paradoxically enhance disease.

Hyperfine interactions for small systems including transition-metal elements using self-interaction corrected density-functional theory.

The interactions between the electronic magnetic moment and the nuclear spin moment, i.e., magnetic hyperfine (HF) interactions, play an important role in understanding electronic properties of magnetic systems and in realizing platforms for quantum information science applications.

GPR75: A Newly Identified Receptor for Targeted Intervention in the Treatment of Obesity and Metabolic Syndrome.

Metabolic syndrome increases the risk of stroke, cardiovascular disease, and diabetes. The morbidity and mortality associated with this constellation of risk factors are equally alarming when considering the economic and global significance that this epidemic has on an institutional and patient level. Despite several current treatments available, there needs to be a continuous effort to explore more specific and effective druggable entities for preventative and therapeutic interventions.

The rise and fall of stretched bond errors: Extending the analysis of Perdew-Zunger self-interaction corrections of reaction barrier heights beyond the LSDA.

Incorporating self-interaction corrections (SIC) significantly improves chemical reaction barrier height predictions made using density functional theory methods. We present a detailed orbital-by-orbital analysis of these corrections for three semi-local density functional approximations (DFAs) situated on the three lowest rungs of Jacob's ladder of approximations. The analysis is based on Fermi-Löwdin Orbital Self-Interaction Correction (FLOSIC) calculations performed at several steps along the reaction pathway from the reactants (R) to the transition state (TS) to the products (P) for four representative reactions selected from the BH76 benchmark set.

Bond length alternation of π-conjugated polymers predicted by the Fermi-Löwdin orbital self-interaction correction method.

π-conjugated polymers have been used in a wide range of practical applications, partly due to their unique properties that originate in the delocalization of electrons through the polymer backbone. The level of delocalization can be characterized by the induced bond length alternation (BLA), with shorter BLA connected with strong delocalization and vice versa. The accurate description of this structural parameter can be considered a benchmark for testing the capability of different electronic structure methods for self-interaction error (SIE) removal and electron correlation inclusion.

Exploring Chinese and Korean American Teachers' Perceptions of Their Cultural Identity as Assets and Barriers.

The representation of Asian American teachers in schools is a unique asset in promoting diversity and advocating for social justice. However, they also face various barriers that negatively affect their work experiences. The diverse nature of the Asian American population is likely to yield different assets and barriers among teachers from different ethnic groups.

Incidence of feline idiopathic cystitis and urethral obstruction during COVID-19 human movement restrictions in Queensland, Australia.

Objectives: Feline idiopathic cystitis (FIC) and urethral obstruction (UO) are commonly linked to increased stress. The influence of human movement restrictions on their incidence remains undetermined. FIC with or without UO is associated with environmental stress factors.

Minimal adverse events occur when inducing emesis with apomorphine in brachycephalic, mesocephalic, and dolichocephalic dogs.

Objective: To determine risks of complications with emesis induction and whether facial conformation is associated with the frequency of complications.

Animals: 1,788 client-owned dogs that presented immediately or by referral from a primary care veterinarian following ingestion of toxic or foreign materials.

Methods: Patients with emesis induced with apomorphine for removal of toxic or foreign materials were retrospectively identified.

Pegozafermin Is a Potential Master Therapeutic Regulator in Metabolic Disorders: A Review.

Pegozafermin (PGZ), a novel glycopegylated version of human fibroblast growth factor 21 (FGF21), has demonstrated potential for addressing metabolic comorbidities, including severe hypertriglyceridemia, insulin resistance, nonalcoholic fatty liver disease, and obesity. FGF21 is a naturally occurring peptide hormone primarily produced by the liver, with a half-life of 0.5 to 2 hours.

Use of FLOSIC for understanding anion-solvent interactions.

An Achille's heel of lower-rung density-functional approximations is that the highest-occupied-molecular-orbital energy levels of anions, known to be stable or metastable in nature, are often found to be positive in the worst case or above the lowest-unoccupied-molecular-orbital levels on neighboring complexes that are not expected to accept charge. A trianionic example, [Cr(C2O4)3]3-, is of interest for constraining models linking Cr isotope ratios in rock samples to oxygen levels in Earth's atmosphere over geological timescales. Here we describe how crowd sourcing can be used to carry out self-consistent Fermi-Löwdin-Orbital-Self-Interaction corrected calculations (FLOSIC) on this trianion in solution.

Investigation and outcomes in patients with nonspecific pleuritis: results from the International Collaborative Effusion database.

Introduction: We present findings from the International Collaborative Effusion database, a European Respiratory Society clinical research collaboration. Nonspecific pleuritis (NSP) is a broad term that describes chronic pleural inflammation. Various aetiologies lead to NSP, which poses a diagnostic challenge for clinicians.

Downward quantum learning from element 118: Automated generation of Fermi-Löwdin orbitals for all atoms.

A new algorithm based on a rigorous theorem and quantum data computationally mined from element 118 guarantees automated construction of initial Fermi-Löwdin-Orbital (FLO) starting points for all elements in the Periodic Table. It defines a means for constructing a small library of scalable FLOs for universal use in molecular and solid-state calculations. The method can be systematically improved for greater efficiency and for applications to excited states such as x-ray excitations and optically silent excitations.

Spin-crossover complexes: Self-interaction correction vs density correction.

Complexes containing a transition metal atom with a 3d-3d electron configuration typically have two low-lying, high-spin (HS) and low-spin (LS) states. The adiabatic energy difference between these states, known as the spin-crossover energy, is small enough to pose a challenge even for electronic structure methods that are well known for their accuracy and reliability. In this work, we analyze the quality of electronic structure approximations for spin-crossover energies of iron complexes with four different ligands by comparing energies from self-consistent and post-self-consistent calculations for methods based on the random phase approximation and the Fermi-Löwdin self-interaction correction.

How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions?

Density functional theory (DFT) suffers from self-interaction errors (SIEs) that generally result in the underestimation of chemical reaction barrier heights. This is commonly attributed to the tendency of density functional approximations to overstabilize delocalized densities that typically occur in the stretched bonds of transition state structures. The Perdew-Zunger self-interaction correction (PZSIC) and locally scaled self-interaction correction (LSIC) improve the prediction of barrier heights of chemical reactions, with LSIC giving better accuracy than PZSIC on average.

Access to rideshare and satisfaction, prenatal healthcare utilisation, and preterm delivery among pregnant Medicaid recipients: A randomised controlled trial.

Background: Lack of access to reliable transportation is a barrier to timely receipt of prenatal care.

Objectives: We aimed to assess the impact of modernisation of non-emergency medical transportation services on patient satisfaction, prenatal care utilisation, and preterm delivery.

Methods: We conducted a randomised controlled pilot trial among pregnant Medicaid recipients in Franklin County, Ohio, a county with high rates of infant mortality.

Complex Fermi-Löwdin orbital self-interaction correction.

This paper introduces the use of complex Fermi orbital descriptors (FODs) in the Fermi-Löwdin self-interaction-corrected density functional theory (FLOSIC). With complex FODs, the Fermi-Löwdin orbitals (FLOs) that are used to evaluate the SIC correction to the total energy become complex. Complex FLO-SIC (cFLOSIC) calculations based on the local spin density approximation produce total energies that are generally lower than the corresponding energies found with FLOSIC restricted to real orbitals (rFLOSIC).

Fermi-Löwdin orbital self-interaction correction of adsorption energies on transition metal ions.

Density functional theory (DFT)-based descriptions of the adsorption of small molecules on transition metal ions are prone to self-interaction errors. Here, we show that such errors lead to a large over-estimation of adsorption energies of small molecules on Cu, Zn, Zn, and Mn in local spin density approximation (LSDA) and Perdew, Burke, Ernzerhof (PBE) generalized gradient approximation calculations compared to reference values computed using the coupled-cluster with single, doubles, and perturbative triple excitations method. These errors are significantly reduced by removing self-interaction using the Perdew-Zunger self-interaction correction (PZ-SIC) in the Fermi-Löwdin Orbital (FLO) SIC framework.