Browse Articles

Growth of particles in a ternary melt

The growth of particles in the ternary melt considering solute interactions is investigated employing the asymptotic method. The asymptotic solution of the dynamic model of the particle reveals the significant influence of solute interactions on the growth and interface morphology in the ternary alloy melt. The attractive interaction between the solutes causes the interface concentration of the major solute decrease, while that of the minor solute increase, the interface temperature decrease, and particle growth decelerate. By contrast, the repulsive interaction between the solutes causes the interface concentration of the major solute increase, while that of the minor solute decrease, and the interface temperature increases, and the particle growth accelerates. The solute interactions in the ternary alloy melt may make the particle evolve into complex interfacial patterns.

Microsolvation of Charged Sites In Vacuo: Are Native Protein Structures Retained When Charge-Backbone Interactions are Suppressed?

The prevalence of depression in patients with lumbar degenerative disk disease: A systematic review and meta-analysis

Background Lumbar degenerative disc disease (DDD) is a prevalent musculoskeletal disorder characterized by significant pain, disability, and reduced quality of life. Depression frequently coexists with chronic pain conditions, intensifying symptoms and complicating management. Despite its clinical relevance, the prevalence of depression specifically among patients with lumbar DDD remains inadequately understood. Aim This systematic review and meta-analysis aimed to assess the prevalence of depression among patients with lumbar DDD and to identify potential sources of heterogeneity. Methods A comprehensive literature search was conducted using PubMed, Web of Science, ScienceDirect, Academic Search Complete, and Google Scholar to identify relevant studies published between 2015 and 2022. Studies reporting the prevalence of depression among patients with lumbar DDD were included in the analysis. Pooled prevalence estimates were calculated using random-effects models, and subgroup analyses were performed to investigate sources of heterogeneity. Results Seven studies met the inclusion criteria, encompassing 3485 patients with lumbar DDD. The pooled prevalence of depression was estimated at 20.19% (95% CI 8.94–39.46%). Subgroup analyses revealed significant variations in prevalence estimates across different geographic regions and assessment tools. Sensitivity analyses confirmed the robustness of the findings, while meta-regression analyses did not identify significant associations between prevalence rates and factors such as age or year of publication. Conclusions This study highlights a substantial burden of depression among patients with lumbar DDD, emphasizing the need for comprehensive mental health assessment and management in this population. The findings contribute to a better understanding of the psychological comorbidities associated with lumbar DDD and have implications for clinical practice and future research.

Rotational excitation of protonated carbon dioxide (HOCO+) in collisions with molecular hydrogen

The protonated carbon dioxide (HOCO+) ion has been observed in the interstellar medium and can provide an indirect probe of carbon dioxide, which cannot be detected by millimeter spectroscopic observations. Accurate modeling of HOCO+ spectra requires accurate radiative and collisional rates. While radiative rates are available, collisional rate coefficients for rotational transitions involving collisions with the dominant H2 molecule must be calculated. In this work, the potential energy surface (PES) describing the interaction of the HOCO+ with H2 has been computed through the use of the explicitly correlated coupled cluster method including single, double, and (perturbatively) triple excitations [CCSD(T)-f12a] and a correlation-consistent aug-cc-pVTZ basis. The molecular geometries are taken as fixed. The computed points were fit to a functional form appropriate for time-independent quantum scattering calculations of rotationally inelastic integral cross sections. The well depth De of the HOCO+–H2 complex, computed with an aug-cc-pVQZ-f12 basis set, was found to equal 2423 cm−1 at an equilibrium intermolecular separation of 6.21a0. This PES was used in time-independent close coupling quantum scattering calculations to compute state-to-state cross sections and rate coefficients for transitions between the rotational levels of HOCO+.

Protein Dynamics Affect O ₂ -Stability of Group B [FeFe]-Hydrogenase from <i>Thermosediminibacter oceani</i>

The causal effect of workplace violence on mental health and work-related outcomes: a cross-sectional study using propensity score matching

Introduction The prevalence of workplace violence in healthcare is 50–60%. While it has been linked to decreased job satisfaction, diminished quality of care, and economic burdens on healthcare systems, there are still major gaps. Previous studies ignored the Latin American perspective. Moreover, they neither offered causal evidence nor measured its impact on psychological outcomes. The objective was to evaluate the impact of workplace violence on psychological and work-related outcomes. Methods A secondary analysis of Peru’s 2016 National Healthcare Satisfaction Survey was conducted. This was a large-scale survey that used a stratified two-stage cluster sample design with a sample size of 5098 healthcare workers across all regions of Peru. Propensity score matching and Poisson regression models were used to assess the effect of self-reported workplace violence on outcomes, including depressive symptoms, burnout, sleep problems, work-life balance, and intention to quit. Results Among 4,951 healthcare workers, workplace violence prevalence was 41.91% higher in physicians (47.4%) than nurses (37.8%). WV had a moderate effect on sleep problems (aPR: 2.06, 95% CI: 1.45 to 2.97) and depressive symptoms (aPR: 1.65, 95% CI: 1.47–1.86). It showed small to moderate effects on burnout dimensions and intention to quit (aPR: 1.26, 95% CI: 1.13–1.41). The impact on work-life balance was small to negligible. Conclusions Workplace violence affects 4 in 10 Peruvian healthcare workers and is associated with adverse psychological and work-related outcomes. These findings highlight the need for improved reporting systems, targeted interventions such as policy development and training programs, and ensure adequate reporting systems.

Observation of the interaction between Au− and CO2 in Au(CO2)<i>n</i>− anions: Physisorption as the dominant mechanism

In this study, we investigated the structure and bonding of Au(CO2)n− (n = 2, 3) using photoelectron spectroscopy analysis, quantum chemical calculations, and weak interaction analysis. Quantum chemical calculations revealed that the geometries of the physisorbed structures closely aligned with experimental data, suggesting that these configurations were the most stable under the experimental conditions. Conversely, while chemisorbed structures exhibit stronger interactions and considerable CO2 activation, they show less agreement with the observed spectroscopic data. Using the interaction region indicator method, our weak interaction analysis confirmed that van der Waals forces were the dominant interaction in the physisorbed structures. Our experimental results indicate that these physically adsorbed structures are more stable under the conditions of this study. These findings shed light on the interaction mechanisms of Au(CO2)n− (n = 2, 3) at the molecular level and provide new insights into the potential for transition metals to catalytically activate CO2.

Selective C–H Borylation of Polyaromatic Compounds Enabled by Metal-Arene π-Complexation

The impact of mutations on TP53 protein and MicroRNA expression in HNSCC: Novel insights for diagnostic and therapeutic strategies

The tumor suppressor protein p53 (TP53) is frequently mutated in various types of human malignancies, including HNSCC, which affects tumor growth, prognosis, and treatment. Gaining insight into the impact of TP53 mutations in HNSCC is crucial for developing new diagnostic and therapeutic methods. In this study, we aimed to investigate the influence of mutations on the structure and functions of the TP53 protein and miRNA expression using computational analysis. The genomic data of patients with HNSCC were obtained from TCGA, and the impact of mutations on the TP53 gene was investigated using different bioinformatics tools. Results: The findings showed that the TP53 mutations increased TP53 expression levels in HNSCC and were associated with a poor prognosis. Furthermore, hsa-mir-133b expression was reduced in TP53-mutated samples, significantly affecting patient survival in HNSCC. Six mutations, including R273C, G105C, G266E, Q136H/P, and R280G, were identified as deleterious, carcinogenic, driver, highly conserved, and exposed. These mutations were located in the P53 domain, and PTM analysis revealed that R280G and R273C are at a methylation site, and R273C, Q136H/P, and R280G are located in the protein pocket. The docking research indicated that these mutations decreased the binding affinity for DNA, with R273C, R280G, G266E, and G105C displaying the most significant differences. The molecular dynamics analysis indicates that R280G, Q136H, and G105C mutations confer a gain of function by stabilizing the TP53-substrate complex. Conclusions: Based on the research findings, the mutations on TP53 were found to have an impact on protein and miRNA expression, development, survival, and progression of HNSCC patients, and has-mir-133b could be a promising novel biomarker for monitoring the progression of HNSCC. It was discovered that G105C and Q136H/P, as novel mutations, affect the function and structure of proteins causing HNSCC, which indicates that they could be interesting subjects for further investigation, diagnostics, and therapeutic strategies. Furthermore, the precise positioning of R280G and R273C within the methylation site and Q136H/P in the binding site has been documented for the first time. Moreover, the G105C, Q136H, and R280G mutations that stabilized TP53 structure and altered its interaction dynamics with substrates may serve as novel potential diagnostic biomarkers in cancer, guiding patient stratification and personalized treatment strategies. The molecular dynamics analysis provides insights into how specific TP53 mutations impact protein structure, stability, and function upon substrate binding, highlighting their role in cancer biology and potential implications for therapeutic interventions. This paper provides a novel understanding of the mechanisms by which these mutations contribute to the development of cancer.

The impact of lymphadenectomy on cancerspecific survival in patients with low-grade endometrioid carcinoma of stage T1a

Measuring the velocity autocorrelation function using diffusion NMR

Molecular self-diffusion in the presence of barriers results in time-dependent displacements that are controlled by barrier characteristics, such as thickness, arrangement, and permeability, which manifests itself in the form of the ensemble-average velocity autocorrelation function (VAF). We describe a direct method to measure the VAF based on a combination of diffusion-weighted nuclear magnetic resonance (NMR) measurements in which two time-shifted diffusion encodings are separated by a longitudinal storage period. The VAF estimated from simulated data is shown to agree with the known expression for impermeable parallel planes. Simulations of diffusion in periodically spaced, permeable planes and connected, box-shaped pores are also presented. We find that scaling of the VAF faster than t−1/2 is indicative of barrier permeation or exchange between domains and that this can be captured by the proposed method. As an experimental proof-of-concept, we present data from an ex vivo neonatal mouse spinal cord studied using a permanent magnet NMR MOUSE system. We report a transition from t−1/2 to t−3/2 scaling at t ≈ 10 ms, consistent perhaps with transmembrane water exchange. Compared to other NMR-based approaches, this method can potentially access several orders of magnitude in time (ms – s), revealing a wealth of VAF behaviors with one experimental paradigm.

Amorphous-Nanocrystalline Fluorinated Halide Electrolytes with High Ionic Conductivity and High-Voltage Stability

Miniaturised implantable circular polarized antenna with a high ARBW

For biological applications, this communication uses an implanted antenna loaded with metamaterial and a sorting pin. The suggested antenna operates at 2.44 GHz in the ISM band. The first antenna’s resonant frequency is lowered from 2.53 GHz to 2.46 GHz by applying a sorting pin. This causes the antenna to become circularly polarized and have an ARBW of 580 MHz (2.15 GHz - 2.73 GHz). Strong CP behavior with an ARBW of 830 MHz from 2.01 GHz to 2.84 GHz in the ISM band is produced by incorporation of an H-shaped metamaterial on the antenna’s superstrate. Additionally, the reasonable value of the specific absorption rate improved from 960.5 to 952.1. Highlights of the suggested antenna include its miniature size (10.67 mm3), strong CP properties, the significant value of SAR 952.1 W/KG, and unslotted ground plane to detract from designing labyrinthine backscattering radiation. After building the recommended antenna, experiments are conducted using a skin-mimicking gel solution that approximates the electrical characteristics of human skin tissues at 2.44 GHz. In the ISM band, actual and simulated impedance bandwidths of 90 MHz and 110 MHz are acquired, respectively. Together with parametric analysis, simulation and measurement results are consistent.

Investigation into the pharmacodynamics and pharmacokinetics of recombinant human interferon alfa-2b vaginal suppository following process optimization in chinese rhesus macaque

Efficient treatment of long-range electrostatics in charge equilibration approaches

A charge equilibration method based on real-space Gaussians as charge densities is presented. The implementation is part of the Electrode package available in the Large-scale Atomic/Molecular Massively Parallel Simulator and benefits from its efficient particle-mesh Ewald approach. A simple strategy required to switch from the previously used Slater-type orbital (STO) shielding to Gaussians is provided by fitting the Coulomb energy of two Gaussian charge distributions to the repulsion between two STOs. Their widths were optimized for O, Si, and Ti species, obtaining results consistent with previous studies using STOs in the case of SiO2 polymorphs. In the limit of sufficiently narrow Gaussians, it is shown that the implementation converges to electronegativity equalization method results for the case of Ti/TiOx interfaces. The method presented is implemented in a way that is potentially beneficial for the application of modern machine-learning force fields that include long-range electrostatic interactions.

Catalyst-Controlled Regiodivergent Synthesis of Bicyclo[2.1.1]hexanes via Photochemical Strain-Release Cycloadditions

Zinc finger protein 184 prevents α-synuclein preformed fibril-mediated neurodegeneration through the interleukin enhancer binding factor 3-microRNA-7 pathway

Parkinson’s disease (PD) is a neurodegenerative disorder characterized by a loss of dopaminergic neurons. Recent studies suggested the association of zinc finger protein 184 (ZNF184) with PD. However, the functional role of ZNF184 in PD pathogenesis remains unclear. Therefore, we aimed to confirm this association and the effects of ZNF184 in a mouse model of PD and human patients with PD. We found that ZNF184 levels were decreased in the substantia nigra (SN) of α-synuclein preformed fibril (α-syn PFF)-injected mice and cells treated with PD toxins. Furthermore, ZNF184 was reduced in the cortex and SN of patients with PD, suggesting an association between ZNF184 and PD pathogenesis. In ZNF184-overexpressing cells, RNA-sequencing analysis revealed significant alterations in several protein-coding genes including interleukin enhancer binding factor 3 (ILF3). Bioinformatic analysis identified potential ZNF184 binding motifs within the ILF3 promoter, and ZNF184 occupancy was confirmed. Since ILF3 inhibits the biogenesis of microRNA-7 (miR-7), which regulates α-synuclein aggregation, we administered the miR-7 inducer, scutellarin to α-syn PFF-injected mice, preventing dopaminergic neuron and reinstating motor abilities. Our findings suggest that ZNF184 promotes miR-7 upregulation by suppressing ILF3 transcription, revealing a novel pathway that could serve as a promising therapeutic target for the treatment of PD.

Boosting antioxidative polyphenols extraction efficiency via nano sized pomegranate peel particles

Abstract We aimed at maximizing the utilization of pomegranate peels as a phenolics-rich agro-waste and increasing their extractability. The five factors of composite design, namely methanol concentrations (C), soaking time (t), temperatures (T), powder-solvent ratio (R), and nanoparticle diameter (D) were studied. Pomegranate peel powder (PPP) and its nano-fractions (PPPN1 and PPPN2) were then prepared and characterized. The particle size, surface morphology, total phenolics, chemical structure, phenolic acids profile, radical scavenging (RSA), reducing power (RP), and ferric reducing antioxidant power (FRAP) assays were determined. PPPN1 exhibited larger particle sizes (347 nm) compared to PPPN2 (112 nm) with a spherical surface morphology. PPPN2 exhibited the highest total phenolics extractability (344 mg GAE g−1) which was proved by Fourier-transform infrared spectra. It had also the high total free, conjugated, and bound phenolic values of 59.64, 18.44, and 111.18 mg g−1, orderly. The quintic polynomial regression model predicted a phenolics yield of 406 mg GAE g−1, achieved at 75% C, 45 min, 80 °C, 16.7% R, and 112 nm D. PPPN2 extract exhibited high RSA, RP, and FRAP values compared to butylated hydroxytoluene. This work enhanced pomegranate peel phenolic extraction, highlighting their potential for food manufacture and requiring additional investigation.

Strong coupling assisted high-Q and giant chiroptical responses at near-ultraviolet frequency in planar metasurfaces

Circular dichroism (CD) spectroscopy represents a crucial technique for probing the structural details of chiral molecules. In recent years, emerging chiral metasurfaces have emerged as a promising platform by generating localized, intense chiral fields. Nevertheless, current metasurfaces predominantly function within the visible and near-infrared spectra with limited response in the ultraviolet (UV) spectrum due to materials and fabrication challenges. In this study, we report the attainment of a remarkably high Q factor of 1200, concomitant with a relatively pronounced planar chirality with a CD value of 0.67 under normal incidence in chiral all-dielectric Ta2O5 metasurfaces in the near-UV region. This achievement is realized through the strong coupling between magnetic dipole resonances and Mie surface lattice resonances, which occurs when the two resonance modes are both spatially and spectrally coincident. Our findings not only chart a novel trajectory for the realization of high-performance chiral metasurfaces in the UV region but also hold substantial potential for diverse chiral nanophotonic applications, such as sensing, lasing, and nonlinear optics investigations.

Catalytic Activity of an Ensemble of Sites for CO₂ Hydrogenation to Methanol on a ZrO₂-on-Cu Inverse Catalyst