Computational Insights into "Lone Pair-Lone Pair Interaction-Controlled" Isomerization in the Asymmetric Total Syntheses of (+)-3-()-Laureatin and (+)-3-()-Isolaureatin.

Described herein is our computational study to rationalize the stereoselective epimerization of α,α'--disubstituted oxolane and oxetane ketones and to the corresponding α,α'- ketones and reported in our previous total syntheses of (+)-3-()-isolaureatin () and (+)-3-()-laureatin (). Density functional theory (DFT) calculations using appropriately truncated models revealed that the α,α'- ketones are more stable than the α,α'- ketones, in very good agreement with experimental results. The computational results showed that the isomer with a longer interatomic distance between the two ring oxygen atoms was lower in energy, which suggested the presence of repulsive interactions between those oxygen atoms.

Validation of an acute kidney injury prediction model as a clinical decision support system.

Background: Acute kidney injury (AKI) is a critical clinical condition that requires immediate intervention. We developed an artificial intelligence (AI) model called PRIME Solution to predict AKI and evaluated its ability to enhance clinicians' predictions.

Methods: The PRIME Solution was developed using convolutional neural networks with residual blocks on 183,221 inpatient admissions from a tertiary hospital (2013-2017) and externally validated with 4,501 admissions at another tertiary hospital (2020-2021).

Serum Biomarkers of Pulmonary Damage and Risk for Progression of Rheumatoid Arthritis-Associated Interstitial Lung Disease.

Objective: To investigate baseline and change of pulmonary damage biomarkers (serum Krebs von den Lungen 6 [KL-6], human surfactant protein D [hSP-D], and matrix metalloproteinase 7 [MMP-7]) with rheumatoid arthritis-associated interstitial lung disease (RA-ILD) progression.

Methods: In the Korean Rheumatoid Arthritis Interstitial Lung Disease (KORAIL) cohort, a prospective cohort, we enrolled patients with RA and ILD confirmed by chest computed tomography imaging and followed annually. ILD progression was defined as worsening in physiological and radiological domains of the 2022 American Thoracic Society, European Respiratory Society, Japanese Respiratory Society, and Latin American Thoracic Society guideline for progressive pulmonary fibrosis (PPF).

Mesoporous Boron-Doped Carbon with Curved BC Active Sites for Highly Efficient HO Electrosynthesis in Neutral Media and Air-Supplied Environments.

Hydrogen peroxide (HO) electrosynthesis via the 2e oxygen reduction reaction (ORR) is considered as a cost-effective and safe alternative to the energy-intensive anthraquinone process. However, in more practical environments, namely, the use of neutral media and air-fed cathode environments, slow ORR kinetics and insufficient oxygen supply pose significant challenges to efficient HO production at high current densities. In this work, mesoporous B-doped carbons with novel curved BC active sites, synthesized via a carbon dioxide (CO) reduction using a pore-former agent, to simultaneously achieve excellent 2e ORR activity and improved mass transfer properties are introduced.

Mechanistic insights into the visible-light-driven -arylation of carboxylic acids catalyzed by xanthine-based nickel complexes.

We present a photocatalytic protocol for the -arylation of carboxylic acids using nickel complexes bearing C8-pyridyl xanthines. Our studies suggest that the underlying mechanism operates independently of external photosensitizers. Stoichiometric experiments and crystallographic studies characterize the catalytically relevant Ni complexes.

Multi-target-directed therapeutic strategies for Alzheimer's disease: controlling amyloid-β aggregation, metal ion homeostasis, and enzyme inhibition.

Alzheimer's disease (AD) is the most prevalent neurodegenerative dementia, marked by progressive cognitive decline and memory impairment. Despite advances in therapeutic research, single-target-directed treatments often fall short in addressing the complex, multifactorial nature of AD. This arises from various pathological features, including amyloid-β (Aβ) aggregate deposition, metal ion dysregulation, oxidative stress, impaired neurotransmission, neuroinflammation, mitochondrial dysfunction, and neuronal cell death.

An integrative approach to generating explainable safety assessment scenarios for autonomous vehicles based on Vision Transformer and SHAP.

Automated Vehicles (AVs) are on the cusp of commercialization, prompting global governments to organize the forthcoming mobility phase. However, the advancement of technology alone cannot guarantee the successful commercialization of AVs without insights into the accidents on the read roads where Human-driven Vehicles (HV) coexist. To address such an issue, The New Car Assessment Program (NCAP) is currently in progress, and scenario-based approaches have been spotlighted.

Activity-Stability Relationships in Oxygen Evolution Reaction.

The oxygen evolution reaction (OER) is a critical process in various sustainable energy technologies. Despite substantial progress in catalyst development, the practical application of OER catalysts remains hindered by the ongoing challenge of balancing high catalytic activity with long-term stability. We explore the inverse trends often observed between activity and stability, drawing on key insights from both experimental and theoretical studies.

Simultaneous Epigenetic and Gene Expression Profiling at Single Cell Resolution Uncovers Stem-Like Treg Subsets Induced With Oligonucleotide Expansion in Humans.

Tregs play a central role in maintaining immune tolerance. Recent progress in the clinical application of Tregs underscores their potential for cell therapy. Nevertheless, a notable hurdle remains in producing functional Tregs .

Dual-Cys bacteriophytochromes: intermediates in cyanobacterial phytochrome evolution?

Previous studies have identified three families of knotted phytochrome photoreceptors in cyanobacteria. We describe a fourth type: 'hybrid' phytochromes with putative bilin-binding cysteine residues in both their N-terminal 'knot' extensions and cGMP-phosphodiesterase/adenylate cyclase/FhlA (GAF) domains, which we designate as dual-cysteine bacteriophytochromes (DCBs). Recombinant expression of DCBs in Escherichia coli yields photoactive phycocyanobilin (PCB) adducts with red/far-red photocycles similar to those of the GAF-Cys-containing cyanobacterial phytochromes (Cph1s).

Double-Stranded RNA-Based Method for Diagnosing Severe Fever with Thrombocytopenia.

: This study explores the potential of using elevated levels of blood double-stranded RNA (dsRNA) as a diagnostic tool for severe fever with thrombocytopenia syndrome (SFTS) infection. : Blood samples from SFTS patients were collected, dsRNA was purified, and total dsRNA expression was quantitatively analyzed using a spiropyran-based method. Comparative analysis was performed using blood samples from healthy individuals and scrub typhus patients with similar symptoms.

Cilia-Inspired Bionic Tactile E-Skin: Structure, Fabrication and Applications.

The rapid advancement of tactile electronic skin (E-skin) has highlighted the effectiveness of incorporating bionic, force-sensitive microstructures in order to enhance sensing performance. Among these, cilia-like microstructures with high aspect ratios, whose inspiration is mammalian hair and the lateral line system of fish, have attracted significant attention for their unique ability to enable E-skin to detect weak signals, even in extreme conditions. Herein, this review critically examines recent progress in the development of cilia-inspired bionic tactile E-skin, with a focus on columnar, conical and filiform microstructures, as well as their fabrication strategies, including template-based and template-free methods.

Increased local DNA methylation disorder in AMLs with DNMT3A-destabilizing variants and its clinical implication.

The mechanistic link between the complex mutational landscape of de novo methyltransferase DNMT3A and the pathology of acute myeloid leukemia (AML) has not been clearly elucidated so far. Motivated by a recent discovery of the significance of DNMT3A-destabilizing mutations (DNMT3A) in AML, we here investigate the common characteristics of DNMT3A AML methylomes through computational analyses. We present that methylomes of DNMT3A AMLs are considerably different from those of DNMT3A AMLs in that they exhibit increased intratumor DNA methylation heterogeneity in bivalent chromatin domains.

Essential resources and best practices for laboratory mouse research.

The laboratory mouse (Mus musculus) is the most widely used mammalian model organism in biomedical and life science research. This concise guide aims to provide essential information to assist researchers new to working with mice, covering topics such as mouse husbandry, maintenance, and available resources for obtaining mouse strains and associated data. Additionally, we discuss ethical considerations, emphasizing the 3Rs (replacement, reduction, and refinement) to ensure responsible and humane research practices.

Elasticity of Swollen and Folded Polyacrylamide Hydrogel Using the MARTINI Coarse-Grained Model.

One of the key advantages of using a hydrogel is its superb control over elasticity obtained through variations of constituent polymer and water. The underlying molecular nature of a hydrogel is a fundamental origin of hydrogel mechanics. In this article, we report a Polyacrylamide (PAAm)-based hydrogel model using the MARTINI coarse-grained (CG) force field.

Human γδ T cells in the tumor microenvironment: Key insights for advancing cancer immunotherapy.

The role of γδ T cells in antitumor responses has gained significant attention due to their unique major histocompatibility complex (MHC)-independent killing mechanisms, which distinguish them from conventional αβ T cells. Notably, γδ tumor-infiltrating lymphocytes (TILs) have been identified as favorable prognostic markers in various cancers. However, γδ TIL subsets, including Vδ1, Vδ2, and Vδ3, exhibit distinct prognostic implications and phenotypes from one another within the tumor microenvironment (TME).

Predicting Parkinson's Disease Using a Deep-Learning Algorithm to Analyze Prodromal Medical and Prescription Data.

Background And Purpose: Parkinson's disease (PD) is characterized by various prodromal symptoms, and these symptoms are mostly investigated retrospectively. While some symptoms such as rapid eye movement sleep behavior disorder are highly specific, others are common. This makes it challenging to predict those at risk of PD based solely on less-specific prodromal symptoms.

Full-Spectrum Mechanochromic Photonic Films with Large Interparticle Distance.

Non-close-packed crystalline arrays of colloidal particles in an elastic matrix exhibit mechanochromism. However, small interparticle distances often limit the range of reversible color shifts and reduce reflectivity during a blueshift. A straightforward, reproducible strategy using matrix swelling to increase interparticle distance and improve mechanochromic performance is presented.

Highly Durable Rh Single Atom Catalyst Modulated by Surface Defects on Fe-Ce Oxide Solid Solution.

Forming defect sites on catalyst supports and immobilizing precious metal atoms at these sites offers an efficient approach for preparing single-atom catalysts. In this study, we employed an Fe-Ce oxide solid solution (FC), which has surface oxygen that reduces more readily than that of ceria, to anchor Rh single atoms (Rh). When utilized in the selective catalytic reduction of NO with CO (CO-SCR), Rh/FC reduced at 500 °C-characterized by less oxidic Rh state induced by an oxygen-deficient coordination-exhibited superior activity and durability compared to Rh/ceria and Rh/FC reduced at 300 °C.

Single-molecule analysis reveals that IPMK enhances the DNA-binding activity of the transcription factor SRF.

Serum response factor (SRF) is a master transcription factor that regulates immediate early genes and cytoskeletal remodeling genes. Despite its importance, the mechanisms through which SRF stably associates with its cognate promoter remain unknown. Our biochemical and protein-induced fluorescence enhancement analyses showed that the binding of SRF to serum response element was significantly increased by inositol polyphosphate multikinase (IPMK), an SRF cofactor.

Post-Treatment of Monolayer MoS Field-Effect Transistors with HO Vapor: Alleviation of Remote Channel Doping.

Atomic layer deposition (ALD) of high-k dielectric films on MoS channels can lead to inadvertent remote electron doping of channels owing to nonequilibrium ALD conditions, such as the low temperatures and short purge times required for pinhole-free coating, as well as the weak physical adsorption of ALD precursors on MoS. In this study, we propose the application of a simple and effective HO vapor post-treatment (HO PT) at 100 °C immediately after complete integration of bottom- and top-gate monolayer MoS field-effect transistors (FETs), to address the inadvertent channel doping effect. When HO PT was applied to bottom-gate monolayer MoS FETs with an ALD-AlO passivation layer, the mitigation of channel doping was confirmed through electrical and optical measurements.

Energy-Efficient Dynamic Enhanced Inter-Cell Interference Coordination Scheme Based on Deep Reinforcement Learning in H-CRAN.

The proliferation of 5G networks has revolutionized wireless communication by delivering enhanced speeds, ultra-low latency, and widespread connectivity. However, in heterogeneous cloud radio access networks (H-CRAN), efficiently managing inter-cell interference while ensuring energy conservation remains a critical challenge. This paper presents a novel energy-efficient, dynamic enhanced inter-cell interference coordination (eICIC) scheme based on deep reinforcement learning (DRL).

Low-Intensity Continuous Ultrasound Enhances the Therapeutic Efficacy of Curcumin-Encapsulated Exosomes Derived from Hypoxic Liver Cancer Cells via Homotropic Drug Delivery Systems.

Exosomes are extracellular nanovesicles secreted by cells that efficiently deliver therapeutic cargo for cancer treatment. However, because exosomes are present in low quantities and have limited target specificity, internal and external stress stimulation has been studied to increase exosome efficiency. Inspired by these studies, the uptake efficiency of cobalt chloride-induced hypoxic cancer cell-secreted exosomes was evaluated.

Unsupervised Sim-to-Real Adaptation of Soft Robot Proprioception Using a Dual Cross-Modal Autoencoder.

Data-driven calibration methods have shown promising results for accurate proprioception in soft robotics. This process can be greatly benefited by adopting numerical simulation for computational efficiency. However, the gap between the simulated and real domains limits the accurate, generalized application of the approach.

Supercycle Al-Doped ZnMgO Alloys via Atomic Layer Deposition for Quantum Dot Light-Emitting Diodes.

Colloidal quantum-dot light-emitting diodes (QD-LEDs) have been significantly improved in terms of device performance and lifetime by employing zinc oxide (ZnO) as an electron transport layer (ETL). Although atomic layer deposition (ALD) allows fabrication of uniform, high-quality ZnO films with minimal defects, the high conductivity of ZnO has hindered its straightforward application as an ETL in QD-LEDs. Herein, we propose fabrication of Al-doped ZnMgO (Al:ZnMgO) ETLs for QD-LEDs through a supercycle ALD, with alternating depositions of various metal oxides.