Extending the MST Model to Large Biomolecular Systems: Parametrization of the ddCOSMO-MST Continuum Solvation Model.

Continuum solvation models such as the polarizable continuum model and the conductor-like screening model are widely used in quantum chemistry, but their application to large biosystems is hampered by their computational cost. Here, we report the parametrization of the Miertus-Scrocco-Tomasi (MST) model for the prediction of hydration free energies of neutral and ionic molecules based on the domain decomposition formulation of COSMO (ddCOSMO), which allows a drastic reduction of the computational cost by several orders of magnitude. We also introduce several novelties in MST, like a new definition of atom types based on hybridization and an automatic setup of the cavity for charged regions.

Does Cranial Base Angle Make a Difference in the Effectiveness of Functional Orthopedic Treatment? A Retrospective Cohort Study.

The literature suggests that the cranial base angle is considered one of the contributing factors to sagittal jaw malpositions when its relationship with the viscerocranium is examined. Our study aims to compare and evaluate the outcomes of fixed functional orthopedic treatment in patients with mandibular retrognathia across different cranial base groups. Participants were treated at Erciyes University with fixed functional appliances and categorized by CBA into low (<130°), medium (130°-134°), and high (>134°) groups.

Efficacy and Safety of a Mixture of Microencapsulated Sodium Butyrate, Probiotics, and Short Chain Fructooligosaccharides in Patients with Irritable Bowel Syndrome-A Randomized, Double-Blind, Placebo-Controlled Study.

Biotics are increasingly being used in the treatment of irritable bowel syndrome (IBS). This study aimed to assess the efficacy and safety of a mixture of microencapsulated sodium butyrate, probiotics ( DSM 26357, DSM 32418, DSM 32946, DSM 32403, and DSM 32269), and short-chain fructooligosaccharides (scFOSs) in IBS patients. This was a randomized, double-blind, placebo-controlled trial involving 120 adult participants with IBS.

Tunable Beam Steering Metasurface Based on a PMN-PT Crystal with a High Electro-Optic Coefficient.

Existing tunable optical metasurfaces based on the electro-optic effect are either complex in structure or have a limited phase modulation range. In this paper, a simple rectangular metasurface structure based on a Pb(MgNb)O-PbTiO (PMN-PT) crystal with high electro-optic coefficient of 120 pm/V was designed to demonstrate its electrically tunable performance in the optical communication band through simulations. By optimizing the structure parameters, a tunable metasurface was generated that can induce a complete 2π phase shift for beam deflection while maintaining relatively uniform transmittance.

Long-Term Outcomes and Quality of Life of High-Risk Neuroblastoma Patients Treated with a Multimodal Treatment Including Anti-GD2 Immunotherapy: A Retrospective Cohort Study.

Background: The incorporation of anti-GD2 antibodies such as ch14.18/SP2/0 into the multimodal treatment of high-risk neuroblastoma (HR-NB) patients has improved their outcomes. As studies assessing the long-term outcomes, long-term sequelae, and health-related quality of life (HRQoL) of this treatment are limited, this retrospective analysis aimed to explore these.

Global Literature Analysis of Tumor Organoid and Tumor-on-Chip Research.

: Tumor organoid and tumor-on-chip (ToC) platforms replicate aspects of the anatomical and physiological states of tumors. They, therefore, serve as models for investigating tumor microenvironments, metastasis, and immune interactions, especially for precision drug testing. To map the changing research diversity and focus in this field, we performed a quality-controlled text analysis of categorized academic publications and clinical studies.

Preharvest Treatment with Melatonin Improves Antioxidant and Phenylpropanoid Pathways During Postharvest Storage.

is known for its popularity and robust nutritional value. While fresh fruit is a perishable commodity, it has a short post-harvest life and is susceptible to fungal decay after harvest. Melatonin has been reported to delay the aging and quality decline of various fruits and vegetables after harvest.

From High Protection to Lethal Effect: Diverse Outcomes of Immunization Against Invasive Candidiasis with Different Extracellular Vesicles.

Extracellular vesicles (EVs) from can elicit immune responses, positioning them as promising acellular vaccine candidates. We characterized EVs from an avirulent cell wall mutant (Δ) and evaluated their protective potential against invasive candidiasis. EVs from the yeast (YEVs) and hyphal (HEVs) forms of the SC5314 wild-type strain were also tested, yielding high survival rates with SC5314 YEV (91%) and YEV immunization (64%).

Identification of Kunitz-Type Inhibitor Gene Family of Reveals a Stress Tolerance Function in Inverted Cuttings.

Plant protease inhibitors are a ubiquitous feature of plant species and exert a substantial influence on plant stress responses. However, the (Kunitz trypsin inhibitor) family responding to abiotic stress has not been fully characterized in . In this study, we conducted a genome-wide study of the family and analyzed their gene structure, gene duplication, conserved motifs, cis-acting elements, and response to stress treatment.

Niobium-Containing Phosphate Glasses Prepared by the Liquid-Phase Method.

Phosphate invert glasses (PIGs) have been attracting attention as materials for bone repair. PIGs have a high flexibility in chemical composition because they are composed of orthophosphate and pyrophosphate and can easily incorporate various ions in their glass networks. In our previous work, incorporation of niobium (Nb) into melt-quench-derived PIGs was effective in terms of controlling their ion release, and Nb ions promoted the activity of osteoblast-like cells.

Porter 6: Protein Secondary Structure Prediction by Leveraging Pre-Trained Language Models (PLMs).

Accurately predicting protein secondary structure (PSSP) is crucial for understanding protein function, which is foundational to advancements in drug development, disease treatment, and biotechnology. Researchers gain critical insights into protein folding and function within cells by predicting protein secondary structures. The advent of deep learning models, capable of processing complex sequence data and identifying meaningful patterns, offer substantial potential to enhance the accuracy and efficiency of protein structure predictions.

In Vitro Toxicity of a DEHP and Cadmium Mixture on Sheep Cumulus-Oocyte Complexes.

Di-(2-ethylhexyl) phthalate (DEHP) and Cadmium (Cd) affect female reproduction. To date, toxicological research has focused on the effects of individual contaminants, whereas living beings are exposed to mixtures. This study analyzed the effects of a DEHP/Cd mixture on nuclear and cytoplasmic maturation of sheep cumulus-oocyte complexes (COCs) compared with single compounds.

Detailed Analysis of the Debris-Fretting Damage Areas on Coated Fuel Cladding.

Fuel failure caused by fretting damage to cladding remains a relevant issue despite decades of research and development aimed at enhancing the physical parameters of fuel. This paper presents the results of experiments conducted at the Research Centre Řež on Zr-1%Nb alloy tube specimens covered with protective coatings made of chromium (Cr) and nitrogen (N) compounds. The experiments involved debris-fretting tests under dry conditions at room temperature as well as microscopic measurements of groove depths.

Slip-Resistant Connections with Hot-Dip Galvanized Faying Surface Under Freeze-Thaw Cycles and/or Low Temperature.

In some occasions, outdoor steel structures like wind towers, bridges, winter sports facilities, and so on are subjected to extreme environmental conditions with the presence of ice and/or with below-zero temperatures. Sometimes in these situations, surface protection of the steel structure is usually designed using hot-dip galvanizing to improve its durability. In these special circumstances, the structure's connections are also exposed to adverse climatic agents.

Impact of Ce Doping on the Relaxor Behavior and Electrical Properties of SrBaNbO Ferroelectric Ceramics.

In this work, the rare earth element Ce was incorporated into the A-site of SrBaNbO ferroelectric ceramics, which was prepared using the conventional solid state reaction method and sintered under different procedures. A comprehensive investigation was conducted to assess the impact of Ce doping and varying sintering procedures on both the relaxor characteristics and electrical properties of the ceramics. When sintered at 1300 °C for 4 h, the grains exhibited an isometric shape.

Design and Optimization of W-Mo-V High-Speed Steel Roll Material and Its Heat-Treatment-Process Parameters Based on Numerical Simulation.

W-Mo-V high-speed steel (HSS) is a high-alloy high-carbon steel with a high content of carbon, tungsten, chromium, molybdenum, and vanadium components. This type of high-speed steel has excellent red hardness, wear resistance, and corrosion resistance. In this study, the alloying element ratios were adjusted based on commercial HSS powders.

Elucidating the Underlying Allelopathy Effects of on Using Metabolomics Profiling.

dominates the subalpine meadows in Shangri-La (Southwest China) owing to its potent allelopathic effects. However, the effects underlying its allelopathy require further characterization at the physiological and molecular levels. In this study, the physiological, biochemical, and metabolic mechanisms underlying allelopathy were investigated using as a receptor plant.

Nanobubbles Adsorption and Its Role in Enhancing Fine Argentite Flotation.

The efficient recovery of fine argentite from polymetallic lead-zinc (Pb-Zn) sulfide ore is challenging. This study investigated nanobubble (NB) adsorption on the argentite surface and its role in enhancing fine argentite flotation using various analytical techniques, including contact angle measurements, adsorption capacity analysis, infrared spectroscopy, zeta potential measurements, turbidity tests, microscopic imaging, scanning electron microscopy, and flotation experiments. Results indicated that the NBs exhibited long-term stability and were adsorbed onto the argentite surface, thereby enhancing surface hydrophobicity, reducing electrostatic repulsion between fine argentite particles, and promoting particle agglomeration.

London Rocket ( L.) as Healthy Green: Bioactive Compounds and Bioactivity of Plants Grown in Wild and Controlled Environments.

London rocket () is a wild green consumed globally, yet its phytochemical composition remains underexplored. In this study, we analyzed the leaves of wild plants and those grown in controlled environments (GCE) with varying electrical conductivities (EC) and light spectra. Plants were assessed for growth, phenolic content, vitamin C, antioxidant activity, glucosinolates, and antiproliferative effects against HT-29 human colorectal cancer cells.

Molecular Evolution of the Gene in the Subfamily Murinae.

OGP, encoded by the gene, is the major non-serum oviductal protein in most mammals. In the genome of , has been identified as a pseudogene. However, presents a functional gene.

Comparison of Muscle Growth and Dynamic Strength Adaptations Induced by Unilateral and Bilateral Resistance Training: A Systematic Review and Meta-analysis.

Background: Currently, great debate exists over the proposed superiority of some resistance exercises to induce muscular adaptations. For example, some argue that unilateral exercise (meaning one limb at a time) is superior to bilateral exercises (meaning both limbs). Of note, an evidence-based answer to this question is yet to be determined, particularly regarding muscle hypertrophy.

Autologous macrophage therapy for liver cirrhosis: a phase 2 open-label randomized controlled trial.

Cirrhosis is a major cause of morbidity and mortality; however, there are no approved therapies except orthotopic liver transplantation. Preclinical studies showed that bone-marrow-derived macrophage injections reduce inflammation, resolve fibrosis and stimulate liver regeneration. In a multicenter, open-label, parallel-group, phase 2 randomized controlled trial ( ISRCTN10368050 ) in n = 51 adult patients with compensated cirrhosis and Model for End-Stage Liver Disease (MELD) score ≥10 and ≤17, we evaluated the efficacy of autologous monocyte-derived macrophage therapy (n = 27) compared to standard medical care (n = 24).

High-risk neuroblastoma: ATRX and TERT as prognostic markers and therapeutic targets. Review and update on the topic.

High-risk neuroblastoma continues to show a very high mortality, with a 5-year survival rate of 50%. While MYCN amplification is the main genetic alteration associated with high-risk tumours, other molecular mechanisms, such as alterations in ATRX and TERT, remain poorly understood. ATRX and TERT biomarkers, which are associated with a more aggressive neuroblastoma pattern, should be considered for accurate prognostic stratification.