jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Manoj Koirala | Natacha Mérindol | Vahid Karimzadegan | Sarah‐Eve Gélinas | Nuwan Sameera Liyanage | Basanta Lamichhane | Maria Camila García Tobón | Patrick Lagüe | Isabel Desgagné‐Penix
Source: Journal of Biological Chemistry (article, 2024-08-08)
Field: Chemistry — Organic Chemistry

Kinetic and in silico structural characterization of norbelladine O-methyltransferase of Amaryllidaceae alkaloids biosynthesis Amaryllidaceae alkaloids are a diverse group of alkaloids exclusively reported from the Amaryllidaceae plant family. In planta, their biosynthesis is still not fully characterized; however, a labeling study established 4'-O-methylnorbelladine as the key intermediate compound of the pathway. Previous reports have characterized O-methyltransferases from several Amaryllidaceae species. Nevertheless, the formation of the different O-methylnorbelladine derivatives (3'-O-methylnorbelladine, 4'-O-methylnorbelladine, and 3'4'-O-dimethylnorbelladine), the role, and the preferred substrates of O-methyltransferases are not clearly understood. In this study, we performed the biochemical characterization of an O-methyltransferase candidate from Narcissus papyraceus (NpOMT) in vitro and in vivo, following biotransformation of norbelladine in Nicotiana benthamiana having transient expression of NpOMT. Docking analysis was further used to investigate substrate preferences, as well as key interacting residues of NpOMT. Our study shows that NpOMT methylates norbelladine preferentially at the 4'-OH position in vitro and in planta. Interestingly, NpOMT also catalyzed the synthesis of 3',4'-O-dimethylnorbelladine from norbelladine and 4'-O-methylnorbelladine during in vitro enzymatic assay. Furthermore, we show that NpOMT methylates 3,4-dihydroxybenzylaldehyde and caffeic acid in a nonregiospecific manner to produce meta/para monomethylated products. This study reveals a novel catalytic potential of an Amaryllidaceae O-methyltransferase and its ability to regioselectively methylate norbelladine in the heterologous host N. benthamiana. Amaryllidaceae Alkaloids ; In silico ; Biosynthesis ; O-methyltransferase ; Amaryllidaceae ; Chemistry ; Biochemistry ; Characterization (materials science) ; Computational biology ; Methyltransferase ; Biology ; Stereochemistry ; Enzyme ; Alkaloid ; Botany ; Gene ; Methylation ; Nanotechnology ; Materials science Chemical synthesis and alkaloids ; Psychedelics and Drug Studies ; Alkaloids: synthesis and pharmacology
Authors: Asma S. Al‐Wasidi | Gharieb S. El‐Sayyad | Fawaz A. Saad | Reem Shah | Ehab A. Abdelrahman
Source: Scientific Reports (article, 2024-10-30)
Field: Chemistry — Organic Chemistry

Efficient removal of basic yellow 28 dye from water using facilely synthesized ZnO and Mg3B2O6 nanostructures Basic yellow 28 dye, used extensively in the textile and leather industries, poses significant environmental and health risks, including allergic reactions, skin irritation, and respiratory problems. This study reports the Pechini sol-gel synthesis of novel ZnO/Mg<sub>3</sub>B<sub>2</sub>O<sub>6</sub> nanostructures for the decontamination of basic yellow 28 dye from aqueous solutions. The nanostructures were synthesized by calcining at 650 and 850 °C for 5 h, producing ZM650 and ZM850, respectively. The average crystallite sizes were 39.28 nm for ZM650 and 51.03 nm for ZM850. BET surface areas were 70.71 m<sup>2</sup>/g for ZM650 and 48.13 m<sup>2</sup>/g for ZM850. FE-SEM and HR-TEM analyses revealed distinct morphological structures, with ZM650 exhibiting a dense aggregation of rod-like particles and ZM850 showing larger clusters. The maximum adsorption capacities were 381.68 mg/g for ZM650 and 303.03 mg/g for ZM850. The optimum adsorption was observed at a pH of 10, a contact time of 70 min, and a temperature of 298 K. Regeneration using a 6 M HCl solution demonstrated efficient reusability over five cycles. The adsorption process followed pseudo-second-order kinetics and the Langmuir isotherm, indicating monolayer adsorption. Also, the adsorption process was found to be physical and exothermic. Nanostructure ; Chemical engineering ; Computer science ; Materials science ; Nanotechnology ; Engineering Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Pigment Synthesis and Properties
Authors: Nikhil Sharma | Sweezee Thakur | Aarti Bains | Kandi Sridhar | Sanju Bala Dhull | Sandeep Janghu | Minaxi Sharma | Sandip Patil | Prince Chawla
Source: Journal of Food Biochemistry (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Advancements in Fluorescence Sensing: Carbon Quantum Dots for Acrylamide Detection in Food Acrylamide is a hazardous chemical mainly synthesized during the thermal processing of foods representing a significant concern within the broader issue of food contaminants and their impact on public health. Acrylamide can be absorbed by the human body through dietary intake, respiration, dermal contact, and mucosa. The metabolic conversion of acrylamide into mercapturic acid metabolites and glycidamide results in several adverse and toxic effects. Therefore, this review explores the formation, toxicity, and metabolism of acrylamide. Hence, it is crucial to detect and ensure product quality via risk evaluation. Traditional analytical techniques for acrylamide detection often require expensive instrumentation and complex sample preparation, prompting the exploration of alternative, cost‐effective, sustainable methods. Here, we propose the utilization of carbon quantum dots (CQDs) synthesized through green approaches as a novel solution. CQDs display their immense potential for diverse applications due to their valuable properties such as biocompatibility, photocatalysis, and strong fluorescence. This review highlights the distinct potential of CQDs as a fluorescence probe for detecting acrylamide, showcasing their efficacy in addressing food safety concerns. In addition, various extraction and purification techniques for acrylamide such as QuEChERS, solid phase extraction, Carrez clarification, and dispersive liquid‐liquid microextraction are comprehensively reviewed. QuEChERS is regarded as a most promising technique for the extraction of acrylamide owing to its cost‐effective, rapid, and higher recovery rates. Carbon quantum dots ; Quantum dot ; Fluorescence ; Acrylamide ; Carbon fibers ; Nanotechnology ; Chemistry ; Environmental science ; Remote sensing ; Environmental chemistry ; Computer science ; Materials science ; Physics ; Optics ; Geography ; Algorithm ; Organic chemistry ; Polymer Carbon and Quantum Dots Applications ; Dye analysis and toxicity ; Potato Plant Research
Authors: Tim Hsu | Babak Sadigh | Nicolas Bertin | Cheol Woo Park | James Chapman | Vasily V. Bulatov | Fei Zhou
Source: npj Computational Materials (article, 2024-07-17)
Field: Materials Science — Materials Chemistry

Score-based denoising for atomic structure identification Abstract We propose an effective method for removing thermal vibrations that complicate the task of analyzing complex dynamics in atomistic simulation of condensed matter. Our method iteratively subtracts thermal noises or perturbations in atomic positions using a denoising score function trained on synthetically noised but otherwise perfect crystal lattices. The resulting denoised structures clearly reveal underlying crystal order while retaining disorder associated with crystal defects. Purely geometric, agnostic to interatomic potentials, and trained without inputs from explicit simulations, our denoiser can be applied to simulation data generated from vastly different interatomic interactions. The denoiser is shown to improve existing classification methods, such as common neighbor analysis and polyhedral template matching, reaching perfect classification accuracy on a recent benchmark dataset of thermally perturbed structures up to the melting point. Demonstrated here in a wide variety of atomistic simulation contexts, the denoiser is general, robust, and readily extendable to delineate order from disorder in structurally and chemically complex materials. Benchmark (surveying) ; Computer science ; Noise reduction ; Algorithm ; Point (geometry) ; Molecular dynamics ; Crystal structure prediction ; Noise (video) ; Statistical physics ; Matching (statistics) ; Crystal structure ; Task (project management) ; Artificial intelligence ; Physics ; Mathematics ; Chemistry ; Computational chemistry ; Engineering ; Image (mathematics) ; Crystallography ; Geometry Machine Learning in Materials Science ; Material Dynamics and Properties ; Protein Structure and Dynamics
Authors: Carino Ferrante | Leonardo Lucchesi | Alessia Cemmi | Ilaria Di Sarcina | J. Scifo | A. Verna | A. Taschin | Luca Senni | Marco Beghini | Bernardo Disma Monelli | F. Raffaelli
Source: Polymers (article, 2024-04-25)
Field: Materials Science — Polymers and Plastics

Gamma Irradiation Effect on Polymeric Chains of Epoxy Adhesive The study of materials for space exploration is one of the most interesting targets of international space agencies. An essential tool for realizing light junctions is epoxy adhesive (EA), which provides an elastic and robust material with a complex mesh of polymeric chains and crosslinks. In this work, a study of the structural and chemical modification of a commercial two-part flexible EA (3M™ Scotch-Weld™ EC-2216 B/A Gray), induced by <sup>60</sup>Co gamma radiation, is presented. Combining different spectroscopic techniques, such as the spectroscopic Fourier transform infrared spectroscopy (FTIR), the THz time-domain spectroscopy (TDS), and the electron paramagnetic resonance (EPR), a characterization of the EA response in different regions of the electromagnetic spectrum is performed, providing valuable information about the structural and chemical properties of the polymers before and after irradiation. A simultaneous dissociation of polymeric chain and crosslinking formation is observed.The polymer is not subject to structural modification at an absorbed dose of 10 kGy, in which only transient free radicals are observed. Differently, between 100 and 500 kGy, a gradual chemical degradation of the samples is observed together with a broad and long-living EPR signal appearance. This study also provides a microscopic characterization of the material useful for the mechanism evaluation of system degradation. Electron paramagnetic resonance ; Fourier transform infrared spectroscopy ; Materials science ; Polymer ; Epoxy ; Adhesive ; Irradiation ; Spectroscopy ; Characterization (materials science) ; Infrared spectroscopy ; Polymer chemistry ; Chemical engineering ; Composite material ; Chemistry ; Nuclear magnetic resonance ; Organic chemistry ; Nanotechnology Polymer Nanocomposite Synthesis and Irradiation ; Fiber-reinforced polymer composites ; Mechanical Behavior of Composites
Authors: Sekar Kidambi Raju | Subramanian Natesan | Amal H. Alharbi | S. Kannan | Doaa Sami Khafaga | Muthusamy Periyasamy | Marwa M. Eid | El‐Sayed M. El‐kenawy
Source: Scientific Reports (article, 2024-10-14)
Field: Materials Science — Materials Chemistry

AHP VIKOR framework for selecting wind turbine materials with a focus on corrosion and efficiency The research objective in the context of the study relates to the major concern of corrosion affecting the wind turbines in operation to find materials with high durability in relation to environmental conditions of operation, strength, and cost. A method is an integration of the Analytical Hierarchy Process (AHP) and VIKOR Multi-Criteria Decision Making (MCDM) techniques that will assess seven different material options on sixteen criteria that comprise corrosion resistance, mechanical properties, cost, and a negative environmental impact. From this result, the AHP method calculated the weights for the indicators and chose potential materials, and finally, the VIKOR method used these materials and compared and ranked them to obtain a compromise solution. The research novelty integrates the AHP and VIKOR MCDM methods to address corrosion in wind turbines. By evaluating seven materials against challenging sixteen criteria-including corrosion resistance, mechanical properties, cost, and toxicity, AHP ranks and weights the criteria, while VIKOR identifies the optimal material choice. This dual approach enhances the selection process, ensuring the chosen material improves turbine performance and durability, offering a significant advancement in the sustainable development of wind energy technology. In conclusion, by integrating AHP and VIKOR, it comprehensively evaluates multiple material options based on corrosion resistance, mechanical properties, cost, and environmental impact. This methodology effectively identifies materials that enhance wind turbine performance and extend their lifespan, addressing a critical industry challenge. The alternative exhibits a similarity to the positive ideal solution (Si) of 0.3704 and a relative closeness to the ideal solution (Ri) of 0.0750. Additionally, its priority ranking (Qi) is 0.001, placing it in the first rank for Carbon Fiber Reinforced Polymers (CFRP) within the selection methodology. Turbine ; Focus (optics) ; Analytic hierarchy process ; VIKOR method ; Corrosion ; Computer science ; Marine engineering ; Operations research ; Engineering ; Mechanical engineering ; Metallurgy ; Materials science ; Multiple-criteria decision analysis ; Physics Material Selection and Properties ; Non-Destructive Testing Techniques
Authors: Waqwoya Abebe | J. Strube | Luanzheng Guo | Nathan R. Tallent | Oceane Bel | Steven R. Spurgeon | Christina Doty | Ali Jannesari
Source: Computational Materials Science (article, 2024-09-25)
Field: Materials Science — Surfaces, Coatings and Films

SAM-I-Am: Semantic boosting for zero-shot atomic-scale electron micrograph segmentation Electron micrographs ; Micrograph ; Segmentation ; Electron ; Atomic units ; Materials science ; Artificial intelligence ; Zero (linguistics) ; Boosting (machine learning) ; Electron microscope ; Computer science ; Physics ; Optics ; Scanning electron microscope ; Quantum mechanics ; Composite material Electron and X-Ray Spectroscopy Techniques ; Advanced Electron Microscopy Techniques and Applications ; Advancements in Photolithography Techniques
Authors: Alessio Zuliani | Víctor Ramos | Alberto Escudero | Noureddine Khiar
Source: Nanoscale Horizons (review, 2024-11-04)
Field: Chemistry — Inorganic Chemistry

“Sweet MOFs”: exploring the potential and restraints of integrating carbohydrates with metal–organic frameworks for biomedical applications The unique features of metal-organic frameworks (MOFs) such as biodegradability, reduced toxicity and high surface area offer the possibility of developing smart nanosystems for biomedical applications through the simultaneous functionalization of their structure with biologically relevant ligands and the loading of biologically active cargos, ranging from small drugs to large biomacromolecules, into their pores. Aiming to develop efficient, naturally inspired biocompatible systems, recent research has combined organic and materials chemistry to design innovative composites that exploit carbohydrate chemistry for the functionalization and structural modification of MOFs. Scientific investigation in the field has seen a significant rise in the past five years, and it is becoming crucial to acknowledge both the limits and benefits of this approach for future investigation. In this review, the latest research results merging carbohydrates and MOFs are discussed, with a particular emphasis on the advances in the field and the remaining challenges, including addressing sustainability and real-case applicability. Metal-organic framework ; Nanotechnology ; Materials science ; Biochemical engineering ; Chemistry ; Engineering ; Organic chemistry ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Curcumin's Biomedical Applications ; Advanced Nanomaterials in Catalysis
Authors: Anastasia Yu. Molokova | Davide Salusso | Elisa Borfecchia | Fei Wen | Stefano Magliocco | Silvia Bordiga | Ton V. W. Janssens | Kirill A. Lomachenko | Gloria Berlier
Source: Catalysis Science & Technology (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

The chemical nature of SO<sub>2</sub> poisoning of Cu-CHA-based SCR catalysts for NOx removal in diesel exhausts Unveiling how the chemistry of the reaction of [Cu 2 II (NH 3 ) 4 O 2 ] 2+ with NO changes upon exposure to SO 2 . The important stage of the NH 3 -SCR cycle in the Cu-CHA deNOx catalyst is investigated with temperature-programmed reaction with NO, XAS and DRIFTS. Catalysis ; NOx ; Chemistry ; Diesel fuel ; Selective catalytic reduction ; Inorganic chemistry ; Nuclear chemistry ; Organic chemistry ; Combustion Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Industrial Gas Emission Control
Authors: Xiaohan Xie | Haining Ji | L. W. Wang | Shaomei Wang | Qi Chen | Runteng Luo
Source: Nanomaterials (article, 2024-06-13)
Field: Materials Science — Polymers and Plastics

Design and Implementation of Electrochromic Smart Windows with Self-Driven Thermoelectric Power Generation Electrochromic smart windows can achieve controllable modulation of color and transmittance under an external electric field with active light and thermal control capabilities, which helps reduce energy consumption caused by building cooling and heating. However, electrochromic smart windows often rely on external power circuits, which greatly affects the independence and portability of smart windows. Based on this, an electrochromic smart window driven by temperature-difference power generation was designed and implemented. This smart window provides automatic and manual control of the reversible cycle of electrochromic glass from light blue to dark blue according to user requirements and changes in the surrounding environment, achieving adaptive adjustment of visual comfort and reducing energy consumption. The infrared radiation rejection (from 780 to 2500 nm) of the electrochromic smart window is as high as 77.3%, and its transmittance (from 380 to 780 nm) fluctuates between 39.2% and 56.4% with changes in working state. Furthermore, the temperature in the indoor simulation device with electrochromic glass as the window was 15 °C lower than that with ordinary glass as the window after heating with a 250 W Philips infrared lamp for ten minutes. After 2000 cycles of testing, the performance of the smart window was basically maintained at its initial values, and it has broad application prospects in buildings, vehicles, and high-speed rail systems. Electrochromism ; Materials science ; Transmittance ; Software portability ; Optoelectronics ; Window (computing) ; Computer science ; Electrode ; Chemistry Transition Metal Oxide Nanomaterials ; Gas Sensing Nanomaterials and Sensors ; Advanced Memory and Neural Computing
Authors: Kristina Komander | Paulius Malinovskis | Gunnar K. Pálsson | Max Wolff | Daniel Primetzhofer
Source: International Journal of Hydrogen Energy (article, 2024-01-11)
Field: Materials Science — Materials Chemistry

Accurate measurement of hydrogen concentration in transition metal hydrides utilizing electronic excitations by MeV ions This study focuses on enhancing the accuracy of hydrogen content verification in hydrogen-rich ultrathin materials relevant for sustainable energy applications. Ion beams are used for distinctive real-space detection leveraging elastic and inelastic interactions with hydrogen atoms. However, the lack of experimental reference data on electronic interactions poses a challenge to the accuracy of analytical techniques. We investigate the effect of absorbed hydrogen on the electronic energy deposition of 15N-ions in amorphous transition metal compounds, specifically V and Zr, covering concentrations >1H/M. Employing resonant nuclear reactions and Rutherford backscattering, the energy loss is found to increase considerably with hydrogen content, in line with Bragg's additivity. The electronic energy loss cross section for 15N-ions at 6.5 MeV measured (64.55±3.38) eV cm2/1015 atoms. Results are compared to semi-empirical and theoretical models. The findings improve hydrogen profiling accuracy using 15N-nuclear reaction analysis and enable unprecedented methods for hydrogen quantification by other, commonly available ion beams. Hydrogen ; Ion ; Atomic physics ; Materials science ; Chemistry ; Physics Hydrogen Storage and Materials ; Fusion materials and technologies ; Nuclear Materials and Properties
Authors: Vanya Bhushan | Aleksandra Nita‐Lazar
Source: Journal of Proteome Research (review, 2024-03-07)
Field: Chemistry — Spectroscopy

Recent Advancements in Subcellular Proteomics: Growing Impact of Organellar Protein Niches on the Understanding of Cell Biology The mammalian cell is a complex entity, with membrane-bound and membrane-less organelles playing vital roles in regulating cellular homeostasis. Organellar protein niches drive discrete biological processes and cell functions, thus maintaining cell equilibrium. Cellular processes such as signaling, growth, proliferation, motility, and programmed cell death require dynamic protein movements between cell compartments. Aberrant protein localization is associated with a wide range of diseases. Therefore, analyzing the subcellular proteome of the cell can provide a comprehensive overview of cellular biology. With recent advancements in mass spectrometry, imaging technology, computational tools, and deep machine learning algorithms, studies pertaining to subcellular protein localization and their dynamic distributions are gaining momentum. These studies reveal changing interaction networks because of "moonlighting proteins" and serve as a discovery tool for disease network mechanisms. Consequently, this review aims to provide a comprehensive repository for recent advancements in subcellular proteomics subcontexting methods, challenges, and future perspectives for method developers. In summary, subcellular proteomics is crucial to the understanding of the fundamental cellular mechanisms and the associated diseases. Proteomics ; Proteome ; Protein subcellular localization prediction ; Biology ; Subcellular localization ; Systems biology ; Cell biology ; Computational biology ; Organelle ; Cellular compartment ; Cell ; Bioinformatics ; Biochemistry ; Cytoplasm Advanced Proteomics Techniques and Applications ; Cell Image Analysis Techniques ; Biotin and Related Studies