Simulation of 24,000 Electron Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG).

We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external perturbations. Our method offers insights into nonequilibrium dynamics and excited states across a diverse range of systems, from small organic molecules to large metallic nanoparticles. Benchmarking results demonstrate excellent agreement with established TDDFT implementations and showcase the superior stability of our time integration algorithm, enabling long-term simulations with minimal energy drift.

Online analysis of Amazon's soils through reflectance spectroscopy and cloud computing can support policies and the sustainable development.

Analyzing soil in large and remote areas such as the Amazon River Basin (ARB) is unviable when it is entirely performed by wet labs using traditional methods due to the scarcity of labs and the significant workforce requirements, increasing costs, time, and waste. Remote sensing, combined with cloud computing, enhances soil analysis by modeling soil from spectral data and overcoming the limitations of traditional methods. We verified the potential of soil spectroscopy in conjunction with cloud-based computing to predict soil organic carbon (SOC) and particle size (sand, silt, and clay) content from the Amazon region.

Functional movement disorders in dopa-responsive dystonia.

Background: Functional neurological movement disorders are common and disabling. Little is known about their coexistence with other non-functional movement disorders and their impact on the general disease burden.

Objectives: Investigating frequency and characteristics of functional movement disorders in GCH1-positive dopa-responsive dystonia patients.

The bidirectional relationship between pain and tobacco use: Insights from the longitudinal Population Assessment of Tobacco and Health (PATH) study.

Background: Tobacco smoking remains the leading preventable cause of death, whereas chronic pain is the leading cause of disability. Chronic pain and tobacco smoking are closely interrelated. We investigated whether pain predicts daily cigarette smoking and if daily cigarette smoking predicts the development of pain.

Real-world evidence of yellow Fever vaccination data-driven study.

Yellow Fever (YF), a mosquito-borne viral disease caused by yellow fever virus (YFV), remains endemic in tropical Sub-Saharan Africa and South America. The 17D live-attenuated vaccine has significantly reduced YF incidence with minimal risk of vaccine-associated adverse events, including Yellow Fever Vaccine-fever-associated Neurotropic Disease (YEL-AND) and Yellow Fever Vaccine-Associated Viscerotropic Disease (YEL-AVD). This study investigates the potential of Real-World Evidence (RWE) to enhance vaccine surveillance by analyzing electronic health records (EHRs) from the TriNetX platform, which identified a total of 15,835 individuals who were vaccinated with the Stamaril® YF vaccine between 2017 and 2021 in the United States.

Immunoglobulin E, the potential accelerator of comorbid psoriasis and atherosclerosis.

Immunoglobulin (Ig) E is a key mediator in the induction and maintenance of allergic inflammation, characterized by a Th2-dominated immune response. Recently epidemiological studies have showed that elevated serum total IgE levels or an increased abundance of mast cells (MCs) at the lesion site are observed in psoriatic patients with cardiovascular diseases (CVD), such as atherosclerosis. Although the underlying mechanisms by which IgE synergizing with MCs in promoting these chronic immune-inflammatory diseases remain unclear, the interleukin (IL)-23/IL-17 axis appears to play a crucial role in comorbidity of psoriasis and atherosclerosis.

Development of a drug allergy alert tiering algorithm for penicillins and cephalosporins.

Introduction: Limited research is available regarding recommendations about which drug allergy alerts (DAAs) in clinical decision support (CDS) systems should interrupt provider workflow. The objective was to evaluate the frequency of penicillin and cephalosporin DAA overrides at two institutions. A secondary objective was to redesign DAAs using a new tiered alerting system based on patient factors.

Increasing thigh extension with haptic feedback affects leg coordination in young and older adult walkers.

Interlimb coordination can be used as a metric to study the response of the neuromuscular system to mechanical perturbations and behavioral information. Behavioral information providing haptic feedback on thigh angle has been shown to increase stride length and consequently walking speed, but the effect of such feedback on limb coordination has not been determined. The current work investigates the effects of this feedback on lower-limb coordination and examines if such effects are dependent on the age of the walker.

The impact of ACOG's 39-week rule on fetal death rates in the United States: A systematic review.

Objective: The "39-week rule," implemented in August 2009, strongly discouraged early term deliveries before 39 weeks without accepted ACOG delivery indications. In this study, we evaluated fetal death rates before and after the 39-week rule in the United States (US) by review of published series.

Study Design: Systematic literature searches were performed in PubMed, Cochrane Central Register of Controlled Trials, Embase, Cumulative Index to Nursing and Allied Health Literature, Web of Science, and Scopus databases (January 2009-June 2023).

Powering well-being: Energy independence and mental health in a zone of ongoing disasters.

The archipelago of Puerto Rico has faced multiple natural disasters, including hurricanes and earthquakes, disrupting the mental health and daily lives of its residents. These disasters, combined with socio-political abandonment, have led to the deterioration of the electrical grid, exacerbating health disparities. This study aimed to explore the linkages between natural and structural disasters, mental health, and energy independence in Puerto Rico.

Consent and violence amongst men in the context of sexualised drug use: A systematic scoping review.

Sexualised drug use (SDU) is a highly prevalent phenomenon of increasing public health significance in communities of men who have sex with men (MSM). This prospectively registered PRISMA-ScR-adherent systematic scoping review examines the current state of knowledge surrounding violence amongst MSM in the context of SDU. A broad search was conducted across four databases, with no restrictions.

High throughput cell stiffness measurement via multiplexed impedance sensors.

Since physiological and pathological events change the mechanical properties of cells, tools that rapidly quantify such changes at the single-cell level can advance the utility of cell mechanics as a label-free biomarker. We demonstrate the capability to probe the population-level elastic modulus and fluidity of MDA-MB-231 cells at a throughput of up to 50 cell/second within a portable microchip. Our sensing scheme adapts a code multiplexing scheme to implement a distributed network of sensors throughout the microchip, thereby compressing all sensing events into a single electrical output.

Association between empirical antibiotic regimens in emergency department and prognosis of septic patients: A single-Centre real-world study.

Objectives: In this study, we aimed to explore the association between the choice of empirical antibiotic therapy and outcomes in ED patients with sepsis.

Methods: Patients admitted to ED with sepsis were identified from a single center in the United States, and the data is stored in the MIMIC-IV-ED database. Propensity score matched model was used to match patients receiving empirical mono or combination antibiotic therapy.

Opportunities for microphysiological systems from the view of Japanese industries.

Regulatory authorities and pharmaceutical companies in Europe and the United States have paid attention to microphysiological systems (MPS), and various consortia and academic societies have been established. They are actively working toward their implementation under individual company or regulatory acceptance. In Japan, some AMED projects, academic societies, and consortia have also been established and activities have begun.

Global expansion of microphysiological systems (MPS) and Japan's initiatives: Innovation in pharmaceutical development and path to regulatory acceptance.

Microphysiological systems (MPS) are gaining global attention as potential game-changers in pharmaceutical development. Since 2013, MPS suppliers from university laboratories in the United States and Europe have competed to develop these devices. After the development phase, the focus shifted to the accumulation of applications using MPS for pharmaceutical companies and end users.

Structural racism and racial disparities in stroke mortality in the United States, 2021.

Objectives: To understand place-based drivers of racial disparities in stroke mortality in the United States by investigating the relationship between county-level measures of structural racism and racial disparities in stroke mortality.

Methods: We constructed an additive structural racism score from census-based indicators of racial disproportionality (income, poverty, unemployment, home ownership, education, health insurance) and residential segregation (evenness, isolation), as well as county-level jail incarceration data from the Vera Institute of Justice. We utilized age-standardized, spatially smoothed stroke death rates in 2021 for Black and White adults aged 35-64 years in the United States.

rGO/HfO nanocomposite-enabled electrochemical sensor for high-performance pesticide detection.

This study applies a periodic table-guided approach to select and investigate hafnium oxide (HfO), in conjunction with reduced graphene oxide (rGO), for the electrochemical determination of methyl parathion (MP), an organophosphate insecticide. MP poses significant ecological and health risks due to its high toxicity, and despite bans, illegal use has been reported, especially in the global south. To address these challenges, an electrode modified with a nanocomposite of rGO/HfO was first constructed for MP detection.

Associations between brominated flame retardants exposure and non-alcoholic fatty liver disease: Mediation analysis in the NHANES.

Background: Exposure to brominated flame retardants (BFRs) may negatively impact human health. The association of BFRs with nonalcoholic fatty liver disease (NAFLD) in the general population is unclear. Meanwhile, limited studies have investigated the potential role of oxidative stress and inflammation in this link.

Biomonitoring potential of trace metal accumulation and bioavailability in coral skeletons and reef sediments of Persian Gulf: A comparative study.

Nayband Marine National Park in the northern Persian Gulf is an important ecological areas, significantly impacted by industrial activites that poses risk of trace metal pollution to living organisms. In this study, we investigated the bioaccumulation of trace metals in scleractinian corals using annual growth bands and biota-sediment accumulation factor to assess their potential as biomonitoring organisms. Furthermore, to assess the sediment quality, sediment pollution indices and international guidelines was employed.

Bio-inspired interlocking metasurfaces.

Interlocking metasurfaces (ILMs) are patterned arrays of mating features that enable the joining of bodies by constraining motion and transmitting force. They offer an alternative to traditional joining solutions such as mechanical fasteners, welds, and adhesives. This study explores the development of bio-inspired ILMs using a problem-driven bioinspired design (BID) framework.

How do restrictions on opioid prescribing, harm reduction, and treatment coverage policies relate to opioid overdose deaths in the United States in 2013-2020? An application of a new state opioid policy scale.

Background: Identifying the most effective state laws and provisions to reduce opioid overdose deaths remains critical.

Methods: Using expert ratings of opioid laws, we developed annual state scores for three domains: opioid prescribing restrictions, harm reduction, and Medicaid treatment coverage. We modeled associations of state opioid policy domain scores with opioid-involved overdose death counts in 3133 counties, and among racial/ethnic subgroups in 1485 counties (2013-2020).

Lower Extremity Penetrating Trauma Care Associated With Race and Income in the United States of America.

Introduction: For lower extremity penetrating traumas (LEPT), the impact of race and insurance status, as a surrogate of socioeconomic status, is still not fully elucidated. This study aims to explore the relationship between these variables and the likelihood of receiving an amputation for LEPT to further identify disparities in trauma care.

Methods: We analyzed the 2017-2019 Trauma Quality Improvement Program databases to identify patients with LEPT.

Telephone follow-up on Medicare patient surveys remains critical.

Objectives: Patient experience surveys are essential to measuring patient-centered care, a key component of health care quality. Low response rates in underserved groups may limit their representation in overall measure performance and hamper efforts to assess health equity. Telephone follow-up improves response rates in many health care settings, yet little recent work has examined this for surveys of Medicare enrollees, including those with Medicare Advantage.

Cancellations in primary care in the Veterans Affairs Health Care System.

Objectives: Unused medical appointments affect both patient care and clinic operations, and the frequency of cancellations due to clinic reasons is underreported. The prevalence of these unused appointments in primary care in the Veterans Affairs Health Care System (VA) is unknown. This study examined the prevalence of unused primary care appointments and compared the relative frequency of cancellations and no-shows for patient and clinic reasons.