Exploring the Reaction Network of Acetic Acid in Supercritical Water via Machine Learning Interatomic Potential.

Supercritical water oxidation offers promising solutions for waste treatment, but understanding its complex molecular reaction mechanisms remains challenging due to extreme experimental conditions. We compare two computational approaches, a machine learning potential (NequIP) and a reactive force field (ReaxFF), to model acetic acid oxidation in supercritical water, a key industrial process. While ReaxFF predicts the apparent activation barrier closer to experimental measurements, NequIP more accurately reproduces the observed product distributions and reaction pathways.

Predicting drug-drug interactions: A deep learning approach with GCN-based collaborative filtering.

The use of combination drugs among patients is increasing due to effectiveness compared to monotherapies. However, healthcare providers should continue to be concerned about the potential risks associated with patient safety arising from drug-drug interactions (DDIs) when they use combination drugs. Whereas direct physicochemical interactions contribute to certain cases of DDIs, the majority of DDIs occur because one drug modulates enzymes, such as cytochrome P450, responsible for metabolizing another drug.

Nanoscale ultrafast camera unveils light-matter dynamics in real time and space.

Ultrafast tip-based microscopy has evolved to meet three critical parameters in optical characterization: spatial, spectral, and temporal resolution. This advancement provides deep insights into light-matter interactions in both real time and real space. In particular, it allows direct observation of polaritons, quantum states, and nonequilibrium dynamics, especially in low-dimensional quantum materials.

Effects of implant abutment CAD/CAM design parameters on subgingival remnant cement.

Purpose: To investigate the remnant cement in the subgingival regions (RCS) of abutments fabricated with different CAD/CAM parameters, including margin curvature radius, convergence angle, top fillet radius, and subgingival abutment shape.

Methods: Twelve experimental groups were fabricated to test the following parameters: abutment margin curvature radii of 0.8 mm, 1.

Adverse neurodevelopment after multiple sepsis and/or necrotizing enterocolitis in preterm infants: revisiting single-episode paradigm.

Background: Systemic inflammation in preterm infants is associated with an increased risk of adverse neurodevelopmental outcomes. This study aimed to investigate the impact of single versus multiple episodes of sepsis and/or necrotizing enterocolitis (NEC) on neurodevelopmental impairment (NDI) in this population.

Methods: This cohort study used data from a nationwide registry, including very low-birth-weight infants born before 32 weeks of gestation from 2013 to 2020.

Validation of the Impacts of Recent Aquifer Management on the Eastern Snake Plain Aquifer in Idaho, USA.

An ongoing major challenge faced in portions of the western United States is to stop the decline of aquifers that are hydraulically connected to rivers. As these aquifers decline, streamflow is depleted, resulting in impacts to agriculture, environmental flows, and hydropower production. In 2014, the Idaho Water Resource Board initiated an aquifer recharge program, and in 2015 a historic settlement agreement (hereafter referred to as the Settlement Agreement) was signed by surface water users with senior water rights and groundwater pumpers with junior water rights to stop the decline of the eastern Snake Plain Aquifer (ESPA) in southern Idaho (SWC-IGWA 2015).

Subcutaneous infliximab (CT-P13 SC) as maintenance therapy for Crohn's disease and ulcerative colitis: 2-year results from open-label extensions of two randomized controlled trials (LIBERTY).

Background And Aims: In the LIBERTY phase 3 studies in Crohn's disease (CD) or ulcerative colitis (UC), maintenance CT-P13 subcutaneous (SC) 120 mg was more effective than placebo after 1 year. Here we report 2-year data from the LIBERTY open-label extensions.

Methods: Two randomized, placebo-controlled, double-blind studies evaluated the efficacy and safety of CT-P13 SC maintenance in moderate-to-severe CD or UC.

Use of automated room disinfection systems in the health care environment: A national survey.

Background: Automated room disinfection systems (ARDSs) have been increasingly adopted worldwide to address emerging infectious diseases and antibiotic-resistant bacteria. This study aims to assess the current use of ARDSs in acute health care settings across South Korea.

Methods: A nationwide online survey was conducted in 150 tertiary general hospitals and identified the experiences of ARDS use.

Adenosine triphosphate-binding pocket inhibitor for mixed lineage kinase domain-like protein attenuated alcoholic liver disease necroptosis-independent pathway.

Background: Mixed lineage kinase domain-like protein (MLKL) serves as a critical mediator in necroptosis, a form of regulated cell death linked to various liver diseases. This study aims to specifically investigate the role of MLKL's adenosine triphosphate (ATP)-binding pocket in facilitating necroptosis-independent pathways that may contribute to liver disease progression. By focusing on this mechanism, we seek to identify potential therapeutic targets that can modulate MLKL activity, offering new strategies for the prevention and treatment of liver-related pathologies.

A low-cost autonomous and scalable hydroponics system for space farming.

An alternative food production system using hydroponics is proposed to grow vegetables in a controlled environment that is implementable in space. The proposed system is an autonomous, modular, scalable, and soilless food production platform (ASFP) that can be installed in a spacecraft by meeting requirements and constraints set by the National Aeronautics and Space Administration (NASA). A suite of Internet of Things (IoT) sensors was used to monitor indoor climate as well as water quality in ASFP.

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.