Accurate Force Fields for Atomistic Simulations of Oxides, Hydroxides, and Organic Hybrid Materials up to the Micrometer Scale.

The simulation of metals, oxides, and hydroxides can accelerate the design of therapeutics, alloys, catalysts, cement-based materials, ceramics, bioinspired composites, and glasses. Here we introduce the INTERFACE force field (IFF) and surface models for α-AlO, α-CrO, α-FeO, NiO, CaO, MgO, β-Ca(OH), β-Mg(OH), and β-Ni(OH). The force field parameters are nonbonded, including atomic charges for Coulomb interactions, Lennard-Jones (LJ) potentials for van der Waals interactions with 12-6 and 9-6 options, and harmonic bond stretching for hydroxide ions.

The Role of a "Technology Navigator" in an Academic Diabetes Clinic: A Feasibility Evaluation.

Patient-generated device data play an important role in diabetes management. However, acquiring these data remains a challenge. This project aimed to understand whether implementing dedicated "Technology Navigator" (TN) personnel at a large academic diabetes clinic could facilitate access to device data without increasing work for clinic staff.

Opinion disparity in hypergraphs with community structure.

The division of a social group into subgroups with opposing opinions, which we refer to as opinion disparity, is a prevalent phenomenon in society. This phenomenon has been modeled by including mechanisms such as opinion homophily, bounded confidence interactions, and social reinforcement mechanisms. In this paper, we study a complementary mechanism for the formation of opinion disparity based on higher-order interactions, i.

Making the case for an International Decade of Radiocarbon.

Radiocarbon (C) is a critical tool for understanding the global carbon cycle. During the Anthropocene, two new processes influenced C in atmospheric, land and ocean carbon reservoirs. First, C-free carbon derived from fossil fuel burning has diluted C, at rates that have accelerated with time.

Urban flask measurements of COff and CO to identify emission sources at different site types in Auckland, New Zealand.

As part of the CarbonWatch-NZ research programme, air samples were collected at 28 sites around Auckland, New Zealand, to determine the atmospheric ratio () of excess (local enhancement over background) carbon monoxide to fossil CO (COff). Sites were categorized into seven types (background, forest, industrial, suburban, urban, downwind and motorway) to observe around Auckland. Motorway flasks observed of 14 ± 1 ppb ppm and were used to evaluate traffic .

Factors affecting male-to-female ratio at birth in frozen-thawed embryo transfer cycles: a large retrospective cohort study.

Background: ICSI (intracytoplasmic sperm injection) leads to a reduced male-to-female ratio at birth, whereas blastocyst transfer results in an increased male-to-female ratio. However, limited knowledge exists regarding the impact of these factors on the live birth rate for each gender. This study aimed to investigate the influence of patient characteristics and treatment parameters on the live birth rate for each gender, as well as the ultimate male-to-female ratio at birth in frozen-thawed embryo transfer (FET) cycles.

Effects of Genetic Relatedness of Kin Pairs on Univariate ACE Model Performance.

The current study explored the impact of genetic relatedness differences (ΔH) and sample size on the performance of nonclassical ACE models, with a focus on same-sex and opposite-sex twin groups. The ACE model is a statistical model that posits that additive genetic factors (A), common environmental factors (C), and specific (or nonshared) environmental factors plus measurement error (E) account for individual differences in a phenotype. By extending Visscher's (2004) least squares paradigm and conducting simulations, we illustrated how genetic relatedness of same-sex twins (H) influences the statistical power of additive genetic estimates (A), AIC-based model performance, and the frequency of negative estimates.

Characterizing rheological properties and microstructure of thioester networks during degradation.

Covalent adaptable networks are designed for applications including cell and drug delivery and tissue regeneration. These applications require network degradation at physiological conditions and on a physiological timescale with microstructures that can: (1) support, protect and deliver encapsulated cells or molecules and (2) provide structure to surrounding tissue. Due to this, the evolving microstructure and rheological properties during scaffold degradation must be characterized.

Exploring bias in incident investigations: An empirical examination using construction case studies.

Introduction: Incident investigation is a foundational tool of safety management. Determining the causal factors of any incident underpins organizational learning and subsequent positive change to processes and practices. Research of incident investigation has largely focused on what information to collect, how to analyze it, and how to optimize resultant conclusions and organizational learning.

Identification and functional analysis of senescent cells in the cardiovascular system using omics approaches.

Cardiovascular disease (CVD) is a leading cause of morbidity and mortality worldwide, and senescent cells have emerged as key contributors to its pathogenesis. Senescent cells exhibit cell cycle arrest and secrete a range of proinflammatory factors, termed the senescence-associated secretory phenotype (SASP), which promotes tissue dysfunction and exacerbates CVD progression. Omics technologies, specifically transcriptomics and proteomics, offer powerful tools to uncover and define the molecular signatures of senescent cells in cardiovascular tissue.

Impact of weak radiofrequency and static magnetic fields on key signaling molecules, intracellular pH, membrane potential, and cell growth in HT-1080 fibrosarcoma cells.

There are substantial concerns that extended exposures to weak radiofrequency (RF) fields can lead to adverse health effects. In this study, HT-1080 fibrosarcoma cells were simultaneously exposed to a static magnetic flux density between 10 [Formula: see text] and 300 [Formula: see text] and RF magnetic fields with amplitudes ranging from 1 nT to 1.5 μT in the frequency range from 1.

Quantification of transcriptome changes to investigate the role of glucocorticoid receptor-RNA binding during dexamethasone treatment.

Objectives: The glucocorticoid receptor (GR) is a well-studied, ligand-activated transcription factor and a common target of anti-inflammatory treatments. Recently, several studies have drawn attention the effects of binding of GR to RNA rather than DNA and the potential implications of this activity for GR function. The objective of our study was to further characterize the relationship between GR function and RNA binding by measuring changes in the glucocorticoid-driven transcriptome in the presence of a GR mutant that exhibited reduced RNA affinity.

Triglyceride-Glucose Index Predicts Future Atherosclerotic Cardiovascular Diseases: A 16-Year Follow-up in a Prospective, Community-Dwelling Cohort Study.

Backgruound: While the triglyceride-glucose (TyG) index is a measure of insulin resistance, its association with cardiovascular disease (CVD) has not been well elucidated. We evaluated the TyG index for prediction of CVDs in a prospective large communitybased cohort.

Methods: Individuals 40 to 70 years old were prospectively followed for a median 15.

The shared genetic risk architecture of neurological and psychiatric disorders: a genome-wide analysis.

While neurological and psychiatric disorders have historically been considered to reflect distinct pathogenic entities, recent findings suggest shared pathobiological mechanisms. However, the extent to which these heritable disorders share genetic influences remains unclear. Here, we performed a comprehensive analysis of GWAS data, involving nearly 1 million cases across ten neurological diseases and ten psychiatric disorders, to compare their common genetic risk and biological underpinnings.

A comparison of survey method efficiencies for estimating densities of zebra mussels ().

Abundance surveys are commonly used to estimate plant or animal densities and frequently require estimating detection probabilities to account for imperfect detection. The estimation of detection probabilities requires additional measurements that take time, potentially reducing the efficiency of the survey when applied to high-density populations. We conducted quadrat, removal, and distance surveys of zebra mussels () in three central Minnesota lakes and determined how much survey effort would be required to achieve a pre-specified level of precision for each abundance estimator, allowing us to directly compare survey design efficiencies across a range of conditions.

Predicting spatiotemporal soil organic carbon responses to management using EPIC-IIASA meta-models.

The management of Soil Organic Carbon (SOC) is a critical component of both nature-based solutions for climate change mitigation and global food security. Agriculture has contributed substantially to a reduction in global SOC through cultivation, thus there has been renewed focus on management practices which minimize SOC losses and increase SOC gain as pathways towards maintaining healthy soils and reducing net greenhouse gas emissions. Mechanistic models are frequently used to aid in identifying these pathways due to their scalability and cost-effectiveness.

Autonomic complexity dynamically indexes affect regulation in everyday life.

Affect regulation often is disrupted in depression. Understanding biomarkers of affect regulation in ecologically valid contexts is critical for identifying moments when interventions can be delivered to improve regulation and may have utility for identifying which individuals are vulnerable to psychopathology. Autonomic complexity, which includes linear and nonlinear indices of heart rate variability, has been proposed as a novel marker of neurovisceral integration.

Supramolecular Liquid Crystal Carbon Dots for Solvent-Free Direct Ink Writing.

Recent years have witnessed the major advances of nanolights with extensive exploration of nano-luminescent materials like carbon dots (CDs). However, solvent-free processing of these materials remains a formidable challenge, impeding endeavors to develop advanced manufacturing techniques. Herein, in response to this challenge, liquid crystallization is demonstrated as a versatile and robust approach by deliberately anchoring flexible alkyl chains on the CDs surface.

Airborne observations over the North Atlantic Ocean reveal the importance of gas-phase urea in the atmosphere.

Reduced nitrogen (N) is central to global biogeochemistry, yet there are large uncertainties surrounding its sources and rate of cycling. Here, we present observations of gas-phase urea (CO(NH)) in the atmosphere from airborne high-resolution mass spectrometer measurements over the North Atlantic Ocean. We show that urea is ubiquitous in the lower troposphere in the summer, autumn, and winter but was not detected in the spring.

Binding Pocket Response of EDTA Complexes with Alkaline Earth Dications to Stepwise Hydration─Structural Insight from Infrared Spectra.

We investigate the microhydration structures of complexes of alkaline earth dications and ethylenediaminetetraacetic acid (EDTA) for up to two water molecules, using cryogenic ion vibrational spectroscopy in concert with density functional theory (DFT). The interaction with water shows a clear dependence on the chemical identity of the bound ion. For Mg, microhydration mostly involves the carboxylate groups of EDTA and does not entail direct contact with the dication.