New Algorithms to Generate Permutationally Invariant Polynomials and Fundamental Invariants for Potential Energy Surface Fitting.

Symmetric functions, such as Permutationally Invariant Polynomials (PIPs) and Fundamental Invariants (FIs), are effective and concise descriptors for incorporating permutation symmetry into neural network (NN) potential energy surface (PES) fitting. The traditional algorithm for generating such symmetric polynomials has a factorial time complexity of , where is the number of identical atoms, posing a significant challenge to applying symmetric polynomials as descriptors of NN PESs for larger systems, particularly with more than 10 atoms. Herein, we report a new algorithm which has only linear time complexity for identical atoms.

Chromatin Marks H3K4me3 and H3K9me3 in Triple-Negative Breast Cancer Cell Lines.

Triple-negative breast cancer (TNBC) is the most lethal and aggressive breast cancer among all the breast cancer subtypes. Despite several attempts, to date, there is an extensive lack of therapeutic intervention. Hence, there is a dire need for an effective biomarker to timely diagnose TNBC.

Macrocyclic Peptide-Based Dual-Sensor Platform for Linkage-Specific Visualization of Ubiquitin Chain Assembling in Live Cells.

Intracellular monitoring of protein ubiquitination and differentiating polyubiquitin chain topology are crucial for understanding life processes and drug discovery, which is challenged by the high complexity of the ubiquitination process and a lack of molecular tools. Herein, a synthetic dual-sensor platform specific for K48-linked ubiquitin oligomers was tailored for visualization of polyubiquitin chain assembling in live biosystems. This is achieved using macrocyclic peptides as recognition motifs and a tetraphenylethylene derivative as an activatable reporter.

All-round enhancement induced by oxophilic single Ru and W atoms for alkaline hydrogen oxidation of tiny Pt nanoparticles.

Anion exchange membrane fuel cells (AEMFCs) are one of the ideal energy conversion devices. However, platinum (Pt), as the benchmark catalyst for the hydrogen oxidation reaction (HOR) of AEMFCs anodes, still faces issues of insufficient performance and susceptibility to CO poisoning. Here, we report the Joule heating-assisted synthesis of a small sized RuPt single-atom alloy catalyst loaded on nitrogen-doped carbon modified with single W atoms (s-RuPt@W/NC), in which the near-range single Ru atoms on the RuPt nanoparticles and the long-range single W atoms on the support simultaneously modulate the electronic structure of the active Pt-site, enhancing alkaline HOR performance of s-RuPt@W/NC.

Opportunities in Bottlebrush Block Copolymers for Advanced Materials.

Bottlebrush block copolymers (BBCPs) are a unique class of materials that contain a backbone with densely grafted and chemically distinct polymeric side chains. The nonlinear architecture of BBCPs provides numerous degrees of freedom in their preparation, including control over key parameters such as grafting density, side chain length, block arrangement, and overall molecular weight. This uniquely branched structure provides BBCPs with several important distinctions from their linear counterparts, including sterically induced side chain and backbone conformations, rapid and large self-assembled nanostructures, and reduced or eliminated entanglement effects (assuming sufficient grafting density and that the molecular weight of the side chains is below their respective entanglement molecular weight).

Photogenerated charge carrier dynamics on Pt-loaded SrTiO nanoparticles studied transient-absorption spectroscopy.

Loading cocatalysts on semiconductor-based photocatalysts to create active reaction sites is a preferable method to enhance photocatalytic activity and a widely adopted strategy to achieve effective photocatalytic applications. Although theoretical calculations suggest that the broad density of states of noble metal cocatalysts, such as Pt, act as a recombination center, this has never been experimentally demonstrated. Herein, we employed pico-nano and nano-micro second transient absorption spectroscopy to investigate the often overlooked photogenerated holes, instead of the widely studied electrons on Pt- and Ni-loaded SrTiO to evaluate the effects of cocatalysts as a recombination center.

Efficient Photocatalytic Propane Direct Dehydrogenation to Propylene Over PtO Clusters.

The direct dehydrogenation of alkanes to olefins under mild conditions is challenging due to the inert nature of alkyl C─H bonds. Herein, an efficient photocatalytic system is developed for propane direct dehydrogenation (PDH) to propylene, consisting of ≈1.30 nm sized PtO clusters immobilized on a layered double hydroxide -derived ZnO/AlO support (LD-Pt).

Structure-activity relationship expansion and microsomal stability assessment of the 2-morpholinobenzoic acid scaffold as antiproliferative phosphatidylcholine-specific phospholipase C inhibitors.

Dysregulation of choline phospholipid metabolism and overexpression of phosphatidylcholine-specific phospholipase C (PC-PLC) is implicated in various cancers. Current known enzyme inhibitors include compounds based on a 2-morpholino-5--benzylamino benzoic acid, or hydroxamic acid, scaffold. In this work, 81 compounds were made by modifying this core structure to explore the pharmacophore.

Synthesis of [Fe[(μ-SeCH)NH](CN)(CO)] and Related Iron Selenoates.

The dianion [Fe[(μ-SeCH)NH](CN)(CO)] ([]) is of interest for the preparation of the selenide analog of the active site of the [FeFe]-hydrogenases. The obvious route for its synthesis by cyanation of Fe[(μ-SeCH)NH](CO) () fails for reasons that this paper explains and resolves. We show that CN cleaves Se-C bonds in .

Emergence of Chirality in an Optically Active Two-Dimensional Crystal with a Spiral Surface Pattern.

Some one-dimensional (1D) crystals containing a screw dislocation along their longer axis exhibit a helical twist due to lattice strain. These chiral structures have been thoroughly investigated by using transmission electron microscopy. However, whether two-dimensional (2D) crystals with a spiral surface pattern, presumably containing a screw dislocation, are structurally chiral remains unclear because their internal structures are not visible.

Inducing piezoelectric behavior in a copper iodide cubane cluster-based metal-organic framework linker engineering.

CuI cubane-type secondary building units are reticulated with a piperazine linker at room temperature to crystallize the metal-organic frameworks (MOFs) CuI(Pip) in a non-centrosymmetric 622 space group. For the first time, cubane cluster type MOF's strong piezoelectric nature has been studied by switching spectroscopy piezo force microscopy (SS-PFM) and piezo force microscopy (PFM) mapping of the crystal, with piezoelectric constant () ∼52.33 pm V, highlighting its potential for mechanical energy harvesting processes.

Adsorption of sulfamethoxazole in an aqueous environment onto a novel magnetic sporopollenin-cellulose triacetate.

Antibiotics are emerging environmental contaminants posing critical health risks due to their tendency to concentrate in living things and eventually infiltrate the human body. Sulfamethoxazole (SMZ) is among the commonly detected antibiotics in wastewater requiring effective removal approach. A sustainable, thermally stable and easily separable magnetic sporopollenin-cellulose triacetate (Msp-CTA) was developed via a simple step synthesis for eliminating SMZ from aqueous solution.

Biosynthesis of lactacystin as a proteasome inhibitor.

Lactacystin is an irreversible proteasome inhibitor isolated from Streptomyces lactacystinicus. Despite its importance for its biological activity, the biosynthesis of lactacystin remains unknown. In this study, we identified the lactacystin biosynthetic gene cluster by gene disruption and heterologous expression experiments.

Novel multiparameter optical sensor head design for marine environments.

Anthropogenic activities have led to increased stress on our marine and other aquatic environments. There is a pressing need to monitor, measure, understand and mitigate causes of these pressures. This paper presents a novel optical head for monitoring and measuring marine based optical phenomena.

A Theoretical Study on Crossings Among Electronically Excited States and Laser Cooling of Group VIA (S, Se, and Te) Hydrides.

Various electronically excited states and the feasibility of direct laser cooling of SH, SeH, and TeH are investigated using the highly accurate ab initio and dynamical methods. For the detailed calculations of the seven low-lying Λ-S states of SH, we utilized the internally contracted multireference configuration interaction approach, considering the spin-orbit coupling (SOC) effects. Our calculated spectroscopic constants are in very good agreement with the available experimental results.

Unlocking the Potential: How Flavonoids Affect Angiogenesis, Oxidative Stress, Inflammation, Proliferation, Invasion, and Alter Receptor Interactions in Endometriosis.

Endometriosis, though not classified as a carcinogenic condition, shares features such as oxidative stress, migration, invasion, angiogenesis, and inflammation with tumor cells. This study aims to review the effects of flavonoids on these processes and their molecular mechanisms in preventing and treating endometriosis. A comprehensive review was conducted, involving a literature search in online databases using keywords like "endometriosis," "endometrioma," and "flavonoid.

Artificial intelligence with wrapper multioutput regression to identify chemical contents of fresh and dried manure samples using NIR spectroscopy.

Analyzing manure nutrients such as total ammonium nitrogen (NH), dry matter (DM), calcium oxide (CaO), total nitrogen (-N), phosphorus pentoxide (PO), magnesium oxide (MgO), and potassium oxide (KO) helps in fulfilling crop nutritional needs while improving the profitability and a lower risk of pollutants. This study used two Near Infra Red (NIR) spectral datasets of fresh and dried manure. The freshly prepared NHCl, CaO, Ca(OH), PO, MgO, and KO samples were used for spectral signature peak identification and calibration.

Efficacy and Satisfaction of a Chemically Characterized L. Extract-Based Food Supplement for Functional Constipation in Healthy Consumers: Preliminary Results of a Questionnaire-Based Survey.

Background/objectives: L. is rich in mucilage and is traditionally used for the management of numerous ailments including gastrointestinal disorders. Functional constipation (FC) is a gastrointestinal condition characterized by defecation anomalies such as infrequent stools, difficulty in stool passage, or both in the absence of pathological abnormalities.

Two-Dimensional Transition Metal Dichalcogenide: Synthesis, Characterization, and Application in Candlelight OLED.

Low-color-temperature candlelight organic light-emitting diodes (OLEDs) offer a healthier lighting alternative by minimizing blue light exposure, which is known to disrupt circadian rhythms, suppress melatonin, and potentially harm the retina with prolonged use. In this study, we explore the integration of transition metal dichalcogenides (TMDs), specifically molybdenum disulfide (MoS) and tungsten disulfide (WS), into the hole injection layers (HILs) of OLEDs to enhance their performance. The TMDs, which are known for their superior carrier mobility, optical properties, and 2D layered structure, were doped at levels of 0%, 5%, 10%, and 15% in PEDOT:PSS-based HILs.

Study on SHP2 Conformational Transition and Structural Characterization of Its High-Potency Allosteric Inhibitors by Molecular Dynamics Simulations Combined with Machine Learning.

The src-homology 2 domain-containing phosphatase 2 (SHP2) is a human cytoplasmic protein tyrosine phosphatase that plays a crucial role in cellular signal transduction. Aberrant activation and mutations of SHP2 are associated with tumor growth and immune suppression, thus making it a potential target for cancer therapy. Initially, researchers sought to develop inhibitors targeting SHP2's catalytic site (protein tyrosine phosphatase domain, PTP).

Pachyphyllanone, a new cycloartane triterpenoid isolated from and its cytotoxic activity.

is a species from the genus (Meliaceae) and the chemical constituent has not been widely explored. A new cycloartane-type triterpenoid, pachyphyllanone (), along with four known compounds (-) were isolated from Miq. Furthermore, the structure of the new compound was elucidated by the interpretation of spectroscopic data, including 1D and 2D-NMR, as well as ECD and NMR calculations (DP4+ analysis).

Magnetic nano-sized solid acid catalyst bearing sulfonic acid groups for biodiesel synthesis and oxidation of sulfides.

In this study, the AlFeO@n-Pr@Et-SOH heterogeneous catalyst was successfully synthesized and utilized to produce biodiesel from oleic acid through an esterification process and to oxidize sulfides. To examine the physicochemical characteristics of the AlFeO@n-Pr@Et-SOH nanomaterial, a variety of advanced techniques were employed, including Fourier Transform infrared spectroscopy (FT-IR), Field emission scanning electron microscopy (FE-SEM), Energy dispersive X-ray spectroscopy (EDX), Vibrating sample magnetometer (VSM), Elemental Mapping, Transmission electron microscopy (TEM), Inductively coupled plasma (ICP), and X-ray diffraction (XRD). The AlFeO@n-Pr@Et-SOH materials demonstrated excellent performance in both the esterification of oleic acid and the oxidation of sulfides.

Layered double hydroxide-derived bimetallic-MOF as a promising platform: Urea-coupled water oxidation and supercapattery-driven water electrolyzer.

Developing a two-dimensional (2D) ultrathin metal-organic framework plays a significant role in energy conversion and storage systems. This work introduced a facile strategy for engineering ultrathin NiMn-MOF nanosheets on Ni foam (NF) via in situ conversion from NiMn-layered double hydroxide (LDH). The as-synthesized LDH-derived NiMn-MOF (LDH-D NiMn-MOF) nanosheet exhibited an overpotential of 350 mV to drive a current density of 100 mA cm during oxygen evolution reaction (OER) owing to its better redox activity, hierarchical architecture, and intercalating ability.