Spatiotemporal characterization of water diffusion anomalies in saline solutions using machine learning force field.

Understanding water behavior in salt solutions remains a notable challenge in computational chemistry. Conventional force fields have shown limitations in accurately representing water's properties across different salt types (chaotropes and kosmotropes) and concentrations, demonstrating the need for better methods. Machine learning force field applications in computational chemistry, especially through deep potential molecular dynamics (DPMD), offer a promising alternative that closely aligns with the accuracy of first-principles methods.

Cellular internalization, cytotoxicity and DNA binding property of 2,3-diaminophenazine, synthesized using Jeanbandyite, a heterogeneous catalyst.

In recent years, the development of novel chemistry routes for the synthesis of organic compounds has attracted special attention. 2,3-Diaminophenazine (DAP), a derivative of Phenazine, is a large group of nitrogen-containing heterocyclic compound with diverse chemical structure and various biological activities, such as antibacterial, antimicrobial, anti-inflammatory, and anticancer activities. Phenazine is a fluorescent molecule with wide range of biological properties.

A Novel Mouse Model for Cerebral Inflammatory Demyelination in X-Linked Adrenoleukodystrophy: Insights into Pathogenesis and Potential Therapeutic Targets.

Objective: X-linked adrenoleukodystrophy (ALD) is caused by mutations in ABCD1, a peroxisomal gene. More than half of males with an ABCD1 mutation develop inflammatory cerebral demyelination (cALD), but underlying mechanisms remain unknown and therapies are limited. We sought to develop and characterize a mouse model of cALD to facilitate study of disease mechanisms and therapy development.

Pioneering discovery and therapeutics at the brain-vascular-immune interface.

The brain-vascular-immune interface has emerged as a dynamic player in brain physiology and disease. We propose integrating vascular risk factors with genetic susceptibility as the nexus for the discovery of mechanisms and therapies for neuroinflammation, neurodegeneration, and neurorepair across polygenic neurologic diseases.

Effect of crown seating methods on the remnant cement in the subgingival region of a cement-retained implant crown.

This study aimed to investigate the effects of crown seating speed, crown seating force, quantity of cement used, and type of implant cement on the amount of remnant cement in the subgingival region (RCS) after cementation. Cement-retained implant crowns were cemented to titanium abutments using the following methods: four types of implant cement (TBN: TEMP BOND NE, NR: NEXUS RMGI, ME: MAXCEM ELITE, and U200: RELYX U200), three quantities of cement (0.02 ml, 0.

Effect of Light Irradiance and Curing Duration on Degree of Conversion of Dual-Cure Resin Core in Various Cavities with Different Depths and Diameters.

(1) Background: To compare the degree of conversion of resin cores in various types of cavities and determine an effective irradiation method for achieving a higher degree of conversion. (2) Methods: Four different-sized cavities (narrow-shallow, narrow-deep, wide-shallow, and wide-deep) were simulated using a Teflon mold. The light irradiance reaching the bottom of each mold was measured by positioning a radiometer.

Analysis of host factor networks during hepatitis B virus infection in primary human hepatocytes.

Background: Chronic hepatitis B virus (HBV) infection affects around 250 million people worldwide, causing approximately 887,000 deaths annually, primarily owing to cirrhosis and hepatocellular carcinoma (HCC). The current approved treatments for chronic HBV infection, such as interferon and nucleos(t)ide analogs, have certain limitations as they cannot completely eradicate covalently closed circular DNA (cccDNA). Considering that HBV replication relies on host transcription factors, focusing on host factors in the HBV genome may provide insights into new therapeutic targets against HBV.

The Effect of the Initiator/Activator/Accelerator Ratio on the Degree of Conversion, Film Thickness, Flow, and Cytotoxicity of Dual-Cured Self-Adhesive Resin Cements.

Although self-adhesive resin cements are convenient and less technique-sensitive materials for dental clinicians, they exhibit a lower degree of conversion due to acidic components in their composition. Supplementation of the initiator, accelerator, and activator in self-adhesive resin cements has been suggested to compensate for the lower degree of conversion. This study aimed to evaluate the effects of different combinations of self-curing initiators, self-curing activators, and accelerators on the degree of conversion (DC) of self-adhesive resin cements.

Fibrinogen inhibits sonic hedgehog signaling and impairs neonatal cerebellar development after blood-brain barrier disruption.

Cerebellar injury in preterm infants with central nervous system (CNS) hemorrhage results in lasting neurological deficits and an increased risk of autism. The impact of blood-induced pathways on cerebellar development remains largely unknown, so no specific treatments have been developed to counteract the harmful effects of blood after neurovascular damage in preterm infants. Here, we show that fibrinogen, a blood-clotting protein, plays a central role in impairing neonatal cerebellar development.

AnoChem: Prediction of chemical structural abnormalities based on machine learning models.

drug design aims to rationally discover novel and potent compounds while reducing experimental costs during the drug development stage. Despite the numerous generative models that have been developed, few successful cases of drug design utilizing generative models have been reported. One of the most common challenges is designing compounds that are not synthesizable or realistic.

Fibrin promotes oxidative stress and neuronal loss in traumatic brain injury via innate immune activation.

Background: Traumatic brain injury (TBI) causes significant blood-brain barrier (BBB) breakdown, resulting in the extravasation of blood proteins into the brain. The impact of blood proteins, especially fibrinogen, on inflammation and neurodegeneration post-TBI is not fully understood, highlighting a critical gap in our comprehension of TBI pathology and its connection to innate immune activation.

Methods: We combined vascular casting with 3D imaging of solvent-cleared organs (uDISCO) to study the spatial distribution of the blood coagulation protein fibrinogen in large, intact brain volumes and assessed the temporal regulation of the fibrin(ogen) deposition by immunohistochemistry in a murine model of TBI.

Imbalance in Glucose Metabolism Regulates the Transition of Microglia from Homeostasis to Disease-Associated Microglia Stage 1.

Microglia undergo two-stage activation in neurodegenerative diseases, known as disease-associated microglia (DAM). TREM2 mediates the DAM2 stage transition, but what regulates the first DAM1 stage transition is unknown. We report that glucose dyshomeostasis inhibits DAM1 activation and PKM2 plays a role.

Intrahepatic IgA complex induces polarization of cancer-associated fibroblasts to matrix phenotypes in the tumor microenvironment of HCC.

Background And Aims: Cancer-associated fibroblasts (CAFs) play key roles in the tumor microenvironment. IgA contributes to inflammation and dismantling antitumor immunity in the human liver. In this study, we aimed to elucidate the effects of the IgA complex on CAFs in Pil Soo Sung the tumor microenvironment of HCC.

Investigation of the General Molecular Mechanisms of Gallic Acid via Analyses of Its Transcriptome Profile.

Gallic acid (GA), a phenolic compound naturally found in many plants, exhibits potential preventive and therapeutic roles. However, the underlying molecular mechanisms of its diverse biological activities remain unclear. Here, we investigated possible mechanisms of GA function through a transcriptome-based analysis using LINCS L1000, a publicly available data resource.

Impact of the Narcotics Information Management System on Opioid Use Among Outpatients With Musculoskeletal and Connective Tissue Disorders: Quasi-Experimental Study Using Interrupted Time Series.

Background: Opioids have traditionally been used to manage acute or terminal pain. However, their prolonged use has the potential for abuse, misuse, and addiction. South Korea introduced a new health care IT system named the Narcotics Information Management System (NIMS) with the objective of managing all aspects of opioid use, including manufacturing, distribution, sales, disposal, etc.

Translating the Optimized Durability of Co-Based Anode Catalyst into Sustainable Anion Exchange Membrane Water Electrolysis.

Development of robust electrocatalysts for the oxygen evolution reaction (OER) underpins the efficient production of green hydrogen via anion exchange membrane water electrolysis (AEMWE). This study elucidates the factors contributing to the degradation of cobalt-based (Co-based) OER catalysts synthesized via electrodeposition, thus establishing strategic approaches to enhance their longevity. Systematic variations in the electroplating process and subsequent heat treatment reveal a delicate balance between catalytic activity and durability, substantiated by comprehensive electrochemical assessments and material analyses.

Analysis of distress in patients undergoing radical prostatectomy: A multicenter prospective study.

Purpose: To analyze the degree of psychological distress experienced pre- and postoperatively in patients who underwent radical prostatectomy after being diagnosed with prostate cancer.

Materials And Methods: Patients diagnosed with prostate cancer who underwent radical prostatectomy without history of psychiatric disorders were included in this study. The degree of psychological distress was evaluated using hospital anxiety and depression scale (HADS) and distress thermometer (DT) questionnaires preoperatively and at 1, 3, 6, and 12 months postoperatively.

Recent progress of exciton transport in two-dimensional semiconductors.

Spatial manipulation of excitonic quasiparticles, such as neutral excitons, charged excitons, and interlayer excitons, in two-dimensional semiconductors offers unique capabilities for a broad range of optoelectronic applications, encompassing photovoltaics, exciton-integrated circuits, and quantum light-emitting systems. Nonetheless, their practical implementation is significantly restricted by the absence of electrical controllability for neutral excitons, short lifetime of charged excitons, and low exciton funneling efficiency at room temperature, which remain a challenge in exciton transport. In this comprehensive review, we present the latest advancements in controlling exciton currents by harnessing the advanced techniques and the unique properties of various excitonic quasiparticles.