The density isobar of water: A comparative study of vdW-DF-cx and RPBE-D3.

Accurately modeling volume-dependent properties of water remains a challenge for density functional theory (DFT), with widely used functionals failing to reproduce key features of the water density isobar, including its shape, density, and temperature of the density maximum. Here, we compare the performance of the RPBE-D3 and vdW-DF-cx functionals using replica exchange molecular dynamics (MD) driven by machine-learned force fields. Our simulations reveal that vdW-DF-cx predicts the water density more accurately than RPBE-D3 and reproduces the isobar closely between 307 and 340 K.

Monitoring SARS-CoV-2 Dissemination in Wastewater and Virus Isolation in Cell Cultures: An Integrated Approach for Pathogen Detection and Surveillance.

Our study presents wastewater (WW) monitoring data, focusing on determining the infectivity of SARS-CoV-2 in the collected samples. Additionally, a panel of different viruses has been tested in the WW samples. The untreated WW monitoring campaign took place over 1 year in Bucharest, with approximately 300 samples being collected twice a week at the wastewater treatment plant (WWTP) and an infectious diseases hospital.

ABCC1 promotes GSH-dependent iron transport and resistance to Fe(II) and Cu(II) chelators.

Therapy resistance is a major challenge in cancer treatment, with multidrug resistance (MDR) being a well-characterized phenomenon wherein cancer cells develop resistance not only to the administered drug but also to structurally diverse compounds. Metal chelators, including quinolines and thiosemicarbazones, have shown broad antitumor activity and potential in overcoming MDR by modulating metal metabolism. However, predicting whether chelators increase or decrease toxicity in MDR cells remains complex, especially as chelator-metal complexes may become substrates for ATP-binding cassette (ABC) transporters, leading to resistance or hypersensitivity.

Isolated Ni Cations as the Active Centers for 1‑Butene Dimerization in Zeolites.

We have identified isolated Ni cations, ion-exchanged at the Al-pair sites, as the active centers for 1-butene dimerization under supercritical reaction conditions ( ≈ 433 K and ≈ 42.5 bar) on three different zeolite frameworks, viz., small-pore CHA, medium-pore MFI, and large-pore FAU.

Bridging artificial intelligence and biological sciences: a comprehensive review of large language models in bioinformatics.

Large language models (LLMs), representing a breakthrough advancement in artificial intelligence, have demonstrated substantial application value and development potential in bioinformatics research, particularly showing significant progress in the processing and analysis of complex biological data. This comprehensive review systematically examines the development and applications of LLMs in bioinformatics, with particular emphasis on their advancements in protein and nucleic acid structure prediction, omics analysis, drug design and screening, and biomedical literature mining. This work highlights the distinctive capabilities of LLMs in end-to-end learning and knowledge transfer paradigms.

Revising Model Reactions in Plasmonic Chemistry: From Nitrothiophenol Coupling to Alkoxyamine Homolysis.

The progress in plasmonic chemistry requires research on energy transfer, mechanisms, and materials discovery. In this pursuit, there are >3000 papers applying the azo coupling of 4-nitrothiophenol (PNTP) as a model reaction. Here, we challenge the status of this reaction as a model due to experimental evidence of thiol desorption during plasmon excitation using laser irradiation monitored by X-ray photoelectron spectroscopy (XPS) as an analytic technique.

Investigating the impact of tone hole geometry on the flow in wind instruments via particle image velocimetry.

An experimental study is conducted to investigate the effects of both the diameter and shape of wind instrument tone holes on the flow behaviour in an artificial, simplified scenario. Time-resolved particle image velocimetry is used to measure flow velocity over the entire length of a square recorder bore. Flow velocity measurements enable various approaches to analyse the flow under different tone hole configurations.

Calcium-Functionalized MgCeAl-Supported Nickel Catalysts for Enhancing Syngas Production via Dry Reforming.

The dry reforming reaction offers a promising pathway to transform CO and CH gases into H and CO, which serve as vital reactants and fuel gases in various industrial chemical processes. This research focused on the modification of Ni-based catalysts with alkaline earth metal for a dry reforming reaction. Nickel impregnated into mixed MgCeAl (MCA) oxide supports, tailored with calcium (Ca), was fabricated through a soft template-assisted coprecipitation technique, employing cetyltrimethylammonium chloride (CTAC) as the template.

Uncovering Hidden Orders within Deformable Materials: The Case of Dysprosium.

The intrinsic orders within deformable materials can be masked by lattice defects, an issue that has been largely overlooked. Uncovering these hidden orders is likely to offer new insights into material properties. Here, we address this issue by introducing a zero-gravity synthesis method to fabricate highly crystalline and nearly stress-free microspheres from deformable materials, as demonstrated with dysprosium metal.

Early mortality in patients with acute ischemic stroke after endovascular stroke therapy.

Background/aim: Endovascular stroke therapy (EVT) improves functional outcome and reduces mortality in patients with large vessel occlusion. However, data on risk factors for early mortality after EVT are scarce. We investigated the predictive value of clinical information already available on the day of hospital admission on early mortality following EVT.

Accuracy of the HeartMate 3 Left Ventricular Assist Device Flow Estimation.

Left ventricular assist devices (LVADs), such as the HeartMate 3 (HM3), are a treatment option for advanced heart failure (HF). Non-invasive monitoring of heart-pump interaction is crucial but relies on estimated parameters only. Despite the widespread clinical utilization of HM3 estimated flow rate (Q) and pulsatility index (PI) their accuracy was not yet quantified.

Experimental validation of Geant4 nuclear interaction models in dose calculations of therapeutic carbon ion beams.

Background: The choice of nuclear interaction models in Monte Carlo simulations affects the dose calculation accuracy for light ion beam therapy.

Purpose: This study aimed to evaluate the dose calculation accuracy and simulation time of three GATE-RTiON/Geant4 physics lists for therapeutic carbon ion beams, assessing their suitability for independent dose calculation in patient-specific quality assurance (PSQA).

Methods: The normalized beam models for physics lists QGSP_BIC_HP_EMZ, QGSP_INCLXX_HP_EMZ, and Shielding_EMZ were validated against measurements regarding the accuracy of range, spot size and reference dose.

Spiroplasma infection in colonized Glossina fuscipes fuscipes: impact on mass rearing and the sterile insect technique.

Tsetse flies (Glossina spp.) can vector the parasites (Trypanosoma spp.) that cause the socioeconomically devastating neglected tropical diseases human and animal African trypanosomoses.

Detecting and Focusing on a Nonlinear Target in a Complex Medium.

Wavefront shaping techniques allow waves to be focused on a diffraction-limited target deep inside disordered media. To identify the target position, a guidestar is required that typically emits a frequency-shifted signal. Here, we present a noninvasive matrix approach operating at a single frequency only, based on the variation of the field scattered by a nonlinear target illuminated at two different incident powers.

Transitional Supersolidity in Ion Doped Helium Droplets.

^{4}He nanodroplets doped with an alkali ion feature a snowball of crystallized layers surrounded by superfluid helium. For large droplets, we predict that a transitional supersolid layer can form, bridging between the solid core and the liquid bulk, where the ^{4}He density displays modulations of icosahedral group symmetry. To identify the different phases, we combine density functional theory with the semiclassical Gaussian time-dependent Hartree method for localized many-body systems.

Efficiency of Alternative Reinforcement Methods for Wooden Ceilings and Their Ecological Aspects.

In the case of load increases and the refurbishment of existing buildings, it is often necessary to carry out strengthening measures on existing timber beams. When timber concrete composite (TCC) ceilings cannot be used, it is possible to reinforce the undersides of the beams with structural steel or fiber composites (aramid or carbon-fiber-reinforced polymer). This work investigates how significant effects on the load-bearing and deformation behavior can be achieved with these materials in terms of construction practice.

Digital Fabrication of Biologically Cemented Spatial Structures.

The environmental impact of the construction industry demands sustainable alternatives to traditional concrete production. Microbially induced calcite precipitation (MICP) offers an alternative solution where microbes can produce biocemented structures at a low cost and ambient temperature. This study integrates MICP with nonplanar granular 3D printing methods, overcoming casting limitations such as geometrical constraints and uneven calcification, enabling the creation of thin, porous structures with an increased surface, which is beneficial for biocementation.

The Integration of IoT (Internet of Things) Sensors and Location-Based Services for Water Quality Monitoring: A Systematic Literature Review.

The increasing demand for clean and reliable water resources, coupled with the growing threat of water pollution, has made real-time water quality (WQ) monitoring and assessment a critical priority in many urban areas. Urban environments encounter substantial challenges in maintaining WQ, driven by factors such as rapid population growth, industrial expansion, and the impacts of climate change. Effective real-time WQ monitoring is essential for safeguarding public health, promoting environmental sustainability, and ensuring adherence to regulatory standards.

Carrier-envelope-phase characterization of ultrafast mid-infrared laser pulses through harmonic generation and interference in argon.

The propagation of an intense, femtosecond, mid-infrared laser pulse in a gaseous medium results in the efficient generation of spectrally overlapping low-order harmonics, whose optical carrier phases are linked to the carrier-envelope phase (CEP) of the mid-infrared driver pulse. Random peak-power fluctuations of the driver pulses, converted to the fluctuations of the nonlinear phases, acquired by the pulses on propagation, cause this phase correlation to smear out. We show that this seemingly irreversible loss of phase can be recovered, and that the complete information needed for the phase correction is contained in the harmonic spectra itself.

Impeller Position in a Magnetically Levitated Rotodynamic Blood Pump and Its Impact on In-Silico Hemocompatibility.

In magnetically levitated rotodynamic blood pumps (RPBs), the impeller position depends on a balance of electromagnetic and fluid dynamic forces. The aim of this study was to describe the impeller position of the HeartMate 3 over a wide range of operating conditions and assess its potential impact on hemocompatibility. Three-dimensional impeller positions were measured using a transparent HeartMate 3 pump casing, laser distance measurements, and a high-speed camera.

An organic array of quantum corrals modulated by the gold herringbone electronic superlattice.

The periodic herringbone reconstruction on the surface of Au(111) consists of alternating face-centered-cubic (fcc) and hexagonal-closed-packed (hcp) sites separated by dislocation lines and elbows. This well-known arrangement acts as an electronic superlattice for surface-state electrons, creating a mini-gapped band structure with a modulated electronic density. This rich and fascinating geometrical and electronic landscape has countless times served as a platform for molecular self-assembly and on-surface synthesis of carbon-based nanoarchitectures as well as a template for 2D material growth.

FAD binding and dissociation in GMC-oxidoreductases.

The glucose-methanol-choline (GMC)-oxidoreductase superfamily comprises a large group of flavoenzymes such as glucose oxidase, glucose dehydrogenase and cellobiose dehydrogenase, which have been extensively studied and applied in biocatalysis and biosensors. Since the applicability of recombinant flavoenzymes is compromised by divergent glycosylation patterns and substoichiometric FAD occupancy, this study employed experimental and computational methods to analyze the deflavination and reconstitution of three GMC-oxidoreductases from a structural perspective. The results demonstrated that the amount of glycosylation of flavoenzymes is critical for both processes.

A Comparison of Capacitive Soil Moisture Sensors in Different Substrates for Use in Irrigation Systems.

Smart irrigation systems play a crucial role in water management, particularly in urban greening applications aimed at mitigating urban heat islands and enhancing environmental sustainability. These systems rely on soil moisture sensors to optimize water usage, ensuring that irrigation is precisely tailored to plant needs. This study evaluates the performance of four commercially available capacitive soil moisture sensors-TEROS 10, SMT50, Scanntronik, and DFROBOT-across three different substrates under controlled laboratory conditions.