Browse Articles
Discover research articles across all indexed journals
Air–liquid interfaces of the water microdroplets as nanoreactors: Environmental modulation of catecholamine oxidation and oxidative damage
Catecholamines (CAs), endogenous neurotransmitters, accumulate in pulmonary fluids under pathological conditions (e.g., chronic stress and pulmonary inflammation), yet their oxidation fate within the microenvironment—a high-oxygen and air–liquid interface—remains unclear. Here, we employ a microdroplet system (a platform mirroring microenvironment interfacial properties) to investigate the interfacial oxidation of CAs, under environmentally relevant conditions. We demonstrate that •OH generated at the air–liquid interface dominates CAs-to-toxic product conversion, with reaction rates surpassing bulk-phase kinetics by over six orders of magnitude. Unlike conventional electrocatalytic methods, this process requires no catalysts, oxidants, or external energy inputs—only nebulized aqueous droplets. The mechanism, validated by MS/MS analysis, extends universally to six CAs, completing oxidation within hundreds of microseconds. Moreover, we demonstrate that environmental factors, such as pH, metal ions, and antioxidants, can significantly modulate the oxidation pathway and intermediate formation of CAs in microdroplets. This work advances the understanding of endogenous chemical toxicity in air–liquid interface microenvironments and provides a predictive framework for assessing oxidative hazards in patients with CA dysregulation under environmental stress.
Resource use of dusky and Galapagos sharks in response to fishing activities at a remote Pacific Island
Human brain organoids reveal new path for Alzheimer’s drugs
Thermodynamic landscapes of amino acid solvation within lipid bilayers: A comprehensive molecular dynamics study
The interaction of amino acids with lipid bilayers dictates fundamental aspects of membrane protein folding, stability, and function. Quantifying the thermodynamics of amino acid solvation within the heterogeneous membrane environment remains a key challenge. Using extensive all-atom molecular dynamics simulations (>15 μs total) and enhanced sampling techniques, we calculated the potential of mean force profiles for all standard amino acids partitioning into a 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) bilayer, considering both neutral and charged states of ionizable residues. The resulting free energy landscapes consistently show substantial barriers (>5–60 kJ/mol) for penetrating the hydrophobic core, highlighting the importance of backbone polarity. Most amino acids exhibit preferential stabilization at the membrane interface, driven by a balance of hydrophobic and polar interactions. Charged residues face the largest core penalties but can be stabilized near headgroups via electrostatic interactions and local membrane adaptation. Comparisons with diverse experimental scales confirm qualitative trends but underscore quantitative differences arising from backbone effects and environmental context. This comprehensive dataset provides a basis for the construction of more complex molecular structures using amino acids as building blocks.
Evaluation of adherence to anti-rabies vaccination schedule and its predictive factors at Addis Alem hospital, Bahir Dar, Ethiopia
Abstract Rabies is a dangerous viral neglected tropical disease and infects humans, causing big problems for health authorities in Ethiopia. Though PEP is available, still there is insufficient awareness, difficulties of accessing to healthcare and logistics issues still make it hard for some to properly follow the rabies vaccination schedule. The primary aim of this study is to measure how properly the anti-rabies vaccine is given and to determine which factors influence the schedule among patients in Addis Alem General Hospital, Bahir Dar.From June to July 2024, a facility-based cross-sectional study was set up with 190 participants who were initiating rabies vaccination. Data were collected by using planned questionnaires and reviewing charts. To study both adherence rates and their causes, we used descriptive statistics and multivariate logistic regression and considered results significant if p < 0.05. Adherence rates declined significantly across vaccination doses that could be due to several factors such as vaccine hesitancy, misinformation, lack of access to follow-up doses, or diminished perceived risk after the initial dose. While each participant has received the first shot, but fewer received the second and those numbers dropped further for the third and fourth, fifth doses: 97.3%, 95.7% and 94.7%, 93.6% respectively. The majority or 81.6%, displayed good adherence. Significant factors predicting better adherence were being aged 20–40 years (2.15 times the odds, p = 0.023), having only basic education (2 times the odds, p = 0.027) and residing a short distance (5 km or less) from a healthcare facility (2.49 times the odds, p = 0.042). Concerningly, over 40% of those surveyed recognized that they should have started PEP at least 4 days ago but did not and only 39% knew that an anti-rabies vaccine was available prior to this. The findings highlight critical gaps in knowledge and timely access to rabies PEP, despite relatively high initial vaccine uptake. Targeted interventions such as public education, decentralized vaccine distribution, and cost-reduction strategies are essential to improving adherence and achieving the WHO’s 2030 rabies elimination goal.
David Nabarro obituary: global-health leader who fought malnutrition, malaria, Ebola and COVID-19
Lifetime-based ODMR in fluorescent nanodiamonds enables robust quantum sensing in biological medium solution
Understanding nanoscale heat dissipation during cellular thermogenesis is critical for elucidating the interplay between the thermal dynamics and biological functions. Quantum sensing with nitrogen-vacancy centers in fluorescent nanodiamonds (FNDs) is a powerful tool to probe these processes; however, conventional optically detected magnetic resonance (ODMR) based on fluorescence intensity suffers from environmental noise in biological systems. Here, we demonstrate that lifetime-based ODMR overcomes these limitations and delivers robust nanoscale measurements in both aqueous and physiological environments. Comparative studies across dry, deionized water, and simulated body fluid conditions have revealed that lifetime-based ODMR preserves spectral fidelity and contrast despite intensity fluctuations, whereas intensity-based methods fail. In addition, we characterized the microwave-induced thermal effects, showing that lifetime-based sensing enables precise temperature tracking under dynamic conditions. This study established lifetime-based ODMR in FNDs as a superior technique for nanoscale quantum sensing in complex biological medium solutions, paving the way for applications such as intracellular thermometry and real-time biomolecular interaction studies.
Measuring dissolved oxygen in Miso for forensic medicine and semisolid food analysis
Sliding properties of transition metal dichalcogenide bilayers
Transition-metal dichalcogenides (TMDs) are valuable as solid lubricants because of their layered structure, which allows for easy shearing along the basal planes. Using Density Functional Theory (DFT), we conducted a first-principles study of the sliding properties of several TMD bilayers: MoS2, MoTe2, WS2, WSe2, VS2, VSe2, TaS2, TaSe2, TiS2, TiSe2, HfS2, ZrS2, MoS2WS2, and MoS2VS2. Given the crucial role of van der Waals (vdW) interactions in accurately describing the interlayer interactions in TMD bilayers, we employed vdW-corrected DFT functionals. Our research confirms the dominance of vdW effects by estimating the fraction of interlayer binding energy attributable to these interactions. We also examined how the choice of different vdW-corrected DFT functionals might influence quantitative results. Using MoS2 as a reference TMD bilayer system, we found that most other TMD bilayers studied exhibit stronger interlayer bonds and greater corrugation. However, TiSe2 shows a profile similar to MoS2, while, interestingly, TiS2, VS2, and ZrS2 are characterized by weaker bonding and lower corrugation than MoS2. We explored relationships between various properties of TMD bilayers, with a particular focus on potential connections between tribological and electronic properties often characteristic of solid interfaces. To this end, we evaluated adhesion energies, work of separation, charge density redistributions in interface regions, differential charge densities, and corrugation. While corrugation and, therefore, resistance to sliding generally tend to increase with the size of the chalcogen element and are typically proportional to the adhesion energy, the relationships between other structural, energetic, and electronic properties do not follow a single, well-defined trend.
Mapping interconnectivity of digital twin healthcare research themes through structural topic modeling
Impact of network architecture on the exciton dynamics in an open quantum battery
Understanding the interplay between network architecture and exciton dynamics is crucial for optimizing the performance of open quantum systems, particularly in excitonic quantum batteries (QBs). This study explores how variations in network topology influence exciton storage and transport in QBs modeled as open quantum networks with exchange symmetries embedded in their structural design. We simulate exciton dynamics in systems with different architectures—including single-ring and stacked ring configurations of varying sizes—initialized in one of their symmetry-protected dark states. For single-ring systems, our findings reveal how different initial dark states influence exciton transfer during the discharge phase, how ring size affects the discharge rate, and how noise impacts storage efficiency as a function of ring size. For stacked ring systems, we demonstrate how the efficiency of exciton transfer to the sink depends on the inter-ring coupling strength. Overall, these results offer detailed insights into how architectural modifications can be leveraged to enhance the performance of excitonic QBs.
Molecular and morphological insights into the taxonomic classification and introduction pathways of Vespa crabro
Geometry-originated universal relation for arbitrary convex hard particles
We have discovered that two significant quantities within hard particle systems, the probability of successfully inserting an additional particle at random and the scale distribution function, can be connected by a concise relation. We anticipate that this relation holds universal applicability for convex hard particles. Our investigations encompassed a range of particle shapes, including one-dimensional line segments, two-dimensional disks, equilateral and non-equilateral triangles, squares, rectangles, and three-dimensional spheres. Remarkably, we have observed a close alignment between the two sides of the relation in all cases we examined. Furthermore, we show that this relation can be derived from the fundamental thermodynamic relation that connects entropy, pressure, and chemical potential. Our study unveils a geometrically rooted relation that underpins essential thermodynamic relations, shedding light on the intricate interplay of geometry and thermodynamics in hard particle systems.
Sex based cardiovascular differences in adult and middle-aged hypertensive schlager mice
Deterministic optimization of Jastrow factors
Highly flexible Jastrow factors have found significant use in stochastic electronic structure methods such as variational Monte Carlo (VMC) and diffusion Monte Carlo, as well as in quantum chemical transcorrelated (TC) approaches, which have recently seen great success in generating highly accurate electronic energies using moderately sized basis sets. In particular, for the latter, the intrinsic noise in the Jastrow factor due to its optimization by VMC can pose a problem, especially when targeting weak (non-covalent) interactions. In this paper, we propose a deterministic alternative to VMC Jastrow optimization, based on minimizing the “variance of the TC reference energy” in a standard basis set. Analytic expressions for the derivatives of the TC Hamiltonian matrix elements are derived and implemented. This approach can be used to optimize the parameters in the Jastrow functions, either from scratch or to refine an initial VMC-based guess, to produce noise-free Jastrows in a reproducible manner. Applied to the first row of atoms and molecules, the results show that the method yields Slater–Jastrow wavefunctions whose variances are almost as low as those obtained from standard VMC variance optimization, but whose energies are lower and comparable to those obtained from energy-minimization VMC. We propose that the method can be used both in the context of the transcorrelated method and in standard VMC as a new way to optimize Jastrow functions.
The impact of prompting on ChatGPT’s adherence to status epilepticus treatment guidelines
Semilocal Pauli kinetic potential for orbital-free density functional theory, with an application to jellium clusters
The kinetic energy (KE) functional development has been a well-established research field for several decades, but there are only a few studies that considered the KE Pauli potential as the main quantity and developed approximations for it. In this work, we follow this unconventional path and construct the Direct Semilocal-Laplacian Potential (DSLP) Pauli potential approximation that satisfies important exact conditions, such as an accurate linear response of the uniform electron gas at small wave vectors and a realistic asymptotic decay outside of the jellium spheres in the vacuum. We performed orbital-free density functional theory (OFDFT) calculations for jellium clusters, which are accurate models for real metal clusters. We also investigated the response to external, time-independent perturbations. In general, the DSLP Pauli potential significantly enhances the accuracy of OFDFT calculations compared to the popular second-order KE gradient expansion and the Thomas–Fermi–Weizsäcker functional. Thus, the DSLP Pauli potential can be further applied to real applications of metal nanoparticles.
A disproportionality analysis of adverse events caused by pexidartinib from the FDA adverse event reporting system
Interfacial stability and strain-modulated electronic properties in LaAlO3/SrTiO3 (110) heterostructures: A first-principles study
Perovskite oxide interfaces exhibit functional properties that are absent in their bulk counterparts. Compared to the well-studied LaAlO3/SrTiO3 (001) interface, the LaAlO3/SrTiO3 (110) interface remains relatively unexplored. Here, we investigate the interfacial properties of n-type LaAlO3/SrTiO3 (110) heterostructures, including cleavage energy, two-dimensional electron gas (2DEG) formation, and the effects of biaxial strain, using first-principles density functional theory calculations. Our results reveal that the (110) interface has a higher cleavage energy than the (001) interface, indicating stronger interfacial bonding interactions. In addition, we find that a critical LaAlO3 thickness of five unit cells is required to induce 2DEG formation in the (110) heterostructure, compared to four unit cells in the (001) system. Notably, biaxial strain in the (110) heterostructure induces behavior opposite to that observed in the (001) system. Compressive strain reduces the polarization strength in the LaAlO3 film, lowering the critical thickness required for 2DEG formation, whereas tensile strain enhances polarization, increasing the critical thickness for 2DEG formation. This contrasting strain response in the (110) and (001) heterostructures can be explained by their distinct crystallographic orientations at the interface. These findings provide new insights into strain-dependent interfacial phenomena and offer valuable guidance for designing functional perovskite oxide interfaces.