Construction of Z-Scheme ZIF67/NiMoO Heterojunction for Enhanced Photocatalytic Degradation of Antibiotic Pollutants.

The rational design of heterojunction photocatalysts enabling fast transportation and efficient separation of photoexcited charge carriers is the key element in visible light-driven photocatalyst systems. Herein, we develop a unique Z-scheme heterojunction consisting of NiMoO microflowers (NMOF) and ZIF67, referred to as ZINM (composite), for the purpose of antibiotic degradation. ZIF67 was produced by a solution process, whereas NMOF was synthesized via coprecipitation with a glycine surfactant.

β-Cyclodextrin Functionalized Au@Ag Core-Shell Nanoparticles: Plasmonic Sensors for Cysteamine and Efficient Nanocatalysts for Nitrobenzene-to-Aniline Conversion.

We reported the gold/silver core-shell nanoparticles (Au@Ag NPs) functionalized with β-cyclodextrin (β-CD) as versatile nano-agents demonstrated for human urine-based biosensing of cysteamine and catalytic conversion from nitrobenzene (NB) to aniline. First, the hybrid bimetallic nanoparticles, i.e.

The seventh blind test of crystal structure prediction: structure generation methods.

A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern.

Yellow Emissive Carbon Dots - A Robust Nanoprobe for Highly Sensitive Quantification of Jaundice Biomarker and Mitochondria Targeting in Cancer Cells.

The abnormally high level of bilirubin (BR) in biofluids (human serum and urine) indicates a high probability of jaundice and liver dysfunction. However, quantification of BR as the Jaundice biomarker is difficult due to the interference of various biomolecules in serum and urine. To address this issue, we developed a fluorescence-based detection strategy, for which yellow emissive carbon dots (YCDs) were produced from a one-step solvothermal process using phloroglucinol and thionin acetate as chemical precursors.

TiC MXene quantum dots as an efficient fluorescent probe for bioflavonoid quercetin quantification in food samples.

Background: Quercetin (QC) is known as a typical antioxidant as a bioflavonoid, and its quick, sensitive, and specific detection is crucial for assessing food products. In this study, for the purpose of luminescence-based sensing of QC, bright bluish-green emissive quantum dots of N-doped MXene-based titanium carbide (TiC) were fabricated. Recently, MXene quantum dots (MX-QDs), the rapidly emerging zero-dimensional nanomaterials made from two-dimensional transition metal carbides, have attracted much interest due to their unique physical and chemical features.

Ab Initio-Based Bond Order Potential for Arsenene Polymorphs Developed via Hierarchical Reinforcement Learning.

Arsenene, a less-explored two-dimensional material, holds the potential for applications in wearable electronics, memory devices, and quantum systems. This study introduces a bond-order potential model with Tersoff formalism, the ML-Tersoff, which leverages multireward hierarchical reinforcement learning (RL), trained on an ab initio data set. This data set covers a spectrum of properties for arsenene polymorphs, enhancing our understanding of its mechanical and thermal behaviors without the complexities of traditional models requiring multiple parameter sets.

In silico network pharmacology analysis and molecular docking validation of Swasa Kudori tablet for screening druggable phytoconstituents of asthma.

Traditional medicines are impactful in treating a cluster of respiratory-related illnesses. This paper demonstrates screening active, druggable phytoconstituents from a classical Siddha-based poly-herbal formulation called Swasa Kudori Tablet to treat asthma. The phytoconstituents of Swasa Kudori are identified as Calotropis gigantea, Piper nigrum, and (Co-drug) Abies webbiana.

Genomic insights and advanced machine learning: characterizing autism spectrum disorder biomarkers and genetic interactions.

Autism Spectrum Disorder (ASD) is a complex neurodevelopmental condition characterized by altered brain connectivity and function. In this study, we employed advanced bioinformatics and explainable AI to analyze gene expression associated with ASD, using data from five GEO datasets. Among 351 neurotypical controls and 358 individuals with autism, we identified 3,339 Differentially Expressed Genes (DEGs) with an adjusted p-value (≤ 0.

Nitrogen- and Sulfur-Codoped Strong Green Fluorescent Carbon Dots for the Highly Specific Quantification of Quercetin in Food Samples.

Carbon dots (CDs) doped with heteroatoms have garnered significant interest due to their chemically modifiable luminescence properties. Herein, nitrogen- and sulfur-codoped carbon dots (NS-CDs) were successfully prepared using p-phenylenediamine and thioacetamide via a facile process. The as-developed NS-CDs had high photostability against photobleaching, good water dispersibility, and excitation-independent spectral emission properties due to the abundant amino and sulfur functional groups on their surface.

Optical Sensing of Toxic Cyanide Anions Using Noble Metal Nanomaterials.

Water toxicity, one of the major concerns for ecosystems and the health of humanity, is usually attributed to inorganic anions-induced contamination. Particularly, cyanide ions are considered one of the most harmful elements required to be monitored in water. The need for cyanide sensing and monitoring has tempted the development of sensing technologies without highly sophisticated instruments or highly skilled operations for the objective of in-situ monitoring.

Atomic Cross-Talk at the Interface: Enhanced Lubricity and Wear and Corrosion Resistance in Sub 2 nm Hybrid Overcoats via Strengthened Interface Chemistry.

Friction, wear, and corrosion remain the major causes of premature failure of diverse systems including hard-disk drives (HDDs). To enhance the areal density of HDDs beyond 1 Tb/in, the necessary low friction and high wear and corrosion resistance characteristics with sub 2 nm overcoats remain unachievable. Here we demonstrate that atom cross-talk not only manipulates the interface chemistry but also strengthens the tribological and corrosion properties of sub 2 nm overcoats.

Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made Force Fields.

Crystal structure prediction (CSP) is generally used to complement experimental solid form screening and applied to individual molecules in drug development. The fast development of algorithms and computing resources offers the opportunity to use CSP earlier and for a broader range of applications in the drug design cycle. This study presents a novel paradigm of CSP specifically designed for structurally related molecules, referred to as Quick-CSP.

Development of Chemical Kinetics Models from Atomistic Reactive Molecular Dynamics Simulations: Application to Iso-octane Combustion and Rubber Ablative Degradation.

Modeling the complex chemical phenomena resulting from multiple active species and long-chain polymers is limited by uncertainties in the reaction rate parameters, which increase rapidly with the number of active species and/or reaction pathways. Reactive molecular dynamics simulations have the potential to help obtain in-depth information on the chemical reactions that occur between the polymer (e.g.

3D CoMoO nanoflake arrays decorated disposable pencil graphite electrode for selective and sensitive enzyme-less electrochemical glucose sensors.

Three-dimensional (3D) cobalt molybdate (CoMoO) hierarchical nanoflake arrays on pencil graphite electrode (PGE) (CoMoO/PGE) are actualized via one-pot hydrothermal technique. The morphological features comprehend that the CoMoO nanoflake arrays expose the 3D, open, porous, and interconnected network architectures on PGE. The formation and growth mechanisms of CoMoO nanostructures on PGE are supported with different structural and morphological characterizations.

Learning in continuous action space for developing high dimensional potential energy models.

Reinforcement learning (RL) approaches that combine a tree search with deep learning have found remarkable success in searching exorbitantly large, albeit discrete action spaces, as in chess, Shogi and Go. Many real-world materials discovery and design applications, however, involve multi-dimensional search problems and learning domains that have continuous action spaces. Exploring high-dimensional potential energy models of materials is an example.

Graphene overcoats for ultra-high storage density magnetic media.

Hard disk drives (HDDs) are used as secondary storage in digital electronic devices owing to low cost and large data storage capacity. Due to the exponentially increasing amount of data, there is a need to increase areal storage densities beyond ~1 Tb/in. This requires the thickness of carbon overcoats (COCs) to be <2 nm.

Production of Biopolyamide Precursors 5-Amino Valeric Acid and Putrescine From Rice Straw Hydrolysate by Engineered .

The non-proteinogenic amino acid 5-amino valeric acid (5-AVA) and the diamine putrescine are potential building blocks in the bio-polyamide industry. The production of 5-AVA and putrescine using engineered by the co-consumption of biomass-derived sugars is an attractive strategy and an alternative to their petrochemical synthesis. In our previous work, 5-AVA production from pure xylose by C.

Impact of Extreme Hot Climate on COVID-19 Outbreak in India.

Coronavirus Disease 2019 (COVID-19) pandemic poses extreme threat to public health and economy, particularly to the nations with higher population density. The disease first reported in Wuhan, China; later, it spreads elsewhere, and currently, India emerged as COVID-19 hotspot. In India, we selected 20 densely populated cities having infection counts higher than 500 (by 15 May) as COVID-19 epicenters.

Heterologous expression of genes for bioconversion of xylose to xylonic acid in Corynebacterium glutamicum and optimization of the bioprocess.

In bacterial system, direct conversion of xylose to xylonic acid is mediated through NAD-dependent xylose dehydrogenase (xylB) and xylonolactonase (xylC) genes. Heterologous expression of these genes from Caulobacter crescentus into recombinant Corynebacterium glutamicum ATCC 13032 and C. glutamicum ATCC 31831 (with an innate pentose transporter, araE) resulted in an efficient bioconversion process to produce xylonic acid from xylose.

Minimally invasive oesophagectomy with a total two-field lymphadenectomy after neoadjuvant chemoradiotherapy for locally advanced squamous cell carcinoma of the oesophagus: A prospective study.

Introduction: In the era of neoadjuvant chemoradiotherapy (NACTRT), the safety and clinical significance of radical lymphadenectomy specifically lymphadenectomy along the recurrent laryngeal nerve (RLN) has been questioned. Furthermore, the compliance to NACTRT with the CROSS regimen has not been well studied in the Indian population. This prospective study aimed to determine the compliance with CROSS regimen, feasibility and short-term outcomes of minimally invasive oesophagectomy (MIE) with a total two-field lymphadenectomy after NACTRT.

Slippery and Wear-Resistant Surfaces Enabled by Interface Engineered Graphene.

Friction and wear remain the primary cause of mechanical energy dissipation and system failure. Recent studies reveal graphene as a powerful solid lubricant to combat friction and wear. Most of these studies have focused on nanoscale tribology and have been limited to a few specific surfaces.

Fermentative Production of -Alkylated Glycine Derivatives by Recombinant Using a Mutant of Imine Reductase DpkA From .

Sarcosine, an -methylated amino acid, shows potential as antipsychotic, and serves as building block for peptide-based drugs, and acts as detergent when acetylated. -methylated amino acids are mainly produced chemically or by biocatalysis, with either low yields or high costs for co-factor regeneration. , which is used for the industrial production of amino acids for decades, has recently been engineered for production of -methyl-L-alanine and sarcosine.