jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sathish K.R. Padi | Margaret R. Vos | Rachel J. Godek | James R. Fuller | Thomas Kruse | Jamin B. Hein | Jakob Nilsson | Matthew S. Kelker | Rebecca Page | Wolfgang Peti
Source: Nature (article, 2023-12-20)
Field: Materials Science — Materials Chemistry

Cryo-EM structures of PP2A:B55–FAM122A and PP2A:B55–ARPP19 Progression through the cell cycle is controlled by regulated and abrupt changes in phosphorylation<sup>1</sup>. Mitotic entry is initiated by increased phosphorylation of mitotic proteins, a process driven by kinases<sup>2</sup>, whereas mitotic exit is achieved by counteracting dephosphorylation, a process driven by phosphatases, especially PP2A:B55<sup>3</sup>. Although the role of kinases in mitotic entry is well established, recent data have shown that mitosis is only successfully initiated when the counterbalancing phosphatases are also inhibited<sup>4</sup>. Inhibition of PP2A:B55 is achieved by the intrinsically disordered proteins ARPP19<sup>5,6</sup> and FAM122A<sup>7</sup>. Despite their critical roles in mitosis, the mechanisms by which they achieve PP2A:B55 inhibition is unknown. Here, we report the single-particle cryo-electron microscopy structures of PP2A:B55 bound to phosphorylated ARPP19 and FAM122A. Consistent with our complementary NMR spectroscopy studies, both intrinsically disordered proteins bind PP2A:B55, but do so in highly distinct manners, leveraging multiple distinct binding sites on B55. Our extensive structural, biophysical and biochemical data explain how substrates and inhibitors are recruited to PP2A:B55 and provide a molecular roadmap for the development of therapeutic interventions for PP2A:B55-related diseases. Protein phosphatase 2 ; Biology ; Cell biology ; Phosphorylation ; Phosphatase Enzyme Structure and Function ; Advanced NMR Techniques and Applications ; ATP Synthase and ATPases Research
Authors: Stefania Giannoulia | Irene‐Eva Triantaphyllidou | Athanasia G. Tekerlekopoulou | C.A. Aggelopoulos
Source: Nanomaterials (article, 2023-01-13)
Field: Materials Science — Biomaterials

Mechanisms of Individual and Simultaneous Adsorption of Antibiotics and Dyes onto Halloysite Nanoclay and Regeneration of Saturated Adsorbent via Cold Plasma Bubbling Halloysite nanoclay (HNC) was examined as an adsorbent for the individual and simultaneous removal of antibiotic enrofloxacin (ENRO) and methylene blue (MB) from aqueous solutions, alongside its regeneration via cold atmospheric plasma (CAP) bubbling. Initially, batch kinetics and isotherm studies were carried out, while the effect of several parameters was evaluated. Both ENRO and MB adsorption onto HNC was better described by Langmuir model, with its maximum adsorption capacity being 34.80 and 27.66 mg/g, respectively. A Pseudo-second order model fitted the experimental data satisfactorily, suggesting chemisorption (through electrostatic interactions) as the prevailing adsorption mechanism, whereas adsorption was also controlled by film diffusion. In the binary system, the presence of MB seemed to act antagonistically to the adsorption of ENRO. The saturated adsorbent was regenerated inside a CAP microbubble reactor and its adsorption capacity was re-tested by applying new adsorption cycles. CAP bubbling was able to efficiently regenerate saturated HNC with low energy requirements (16.67 Wh/g-adsorbent) in contrast to Fenton oxidation. Most importantly, the enhanced adsorption capacity of the CAP-regenerated HNC (compared to raw HNC), when applied in new adsorption cycles, indicated its activation during the regeneration process. The present study provides a green, sustainable and highly effective alternative for water remediation where pharmaceutical and dyes co-exist. Adsorption ; Halloysite ; Langmuir adsorption model ; Aqueous solution ; Chemistry ; Chemical engineering ; Methylene blue ; Kinetics ; Materials science ; Nuclear chemistry ; Chromatography ; Organic chemistry ; Catalysis ; Photocatalysis Clay minerals and soil interactions ; Iron oxide chemistry and applications ; Adsorption and biosorption for pollutant removal
Authors: Guoqing Chen | Hong-Yan Guo | Zhe‐Shan Quan | Qing-Kun Shen | Xiaoting Li | Tian Luan
Source: Molecules (review, 2023-11-05)
Field: Chemistry — Organic Chemistry

Natural Products–Pyrazine Hybrids: A Review of Developments in Medicinal Chemistry Pyrazine is a six-membered heterocyclic ring containing nitrogen, and many of its derivatives are biologically active compounds. References have been downloaded through Web of Science, PubMed, Science Direct, and SciFinder Scholar. The structure, biological activity, and mechanism of natural product derivatives containing pyrazine fragments reported from 2000 to September 2023 were reviewed. Publications reporting only the chemistry of pyrazine derivatives are beyond the scope of this review and have not been included. The results of research work show that pyrazine-modified natural product derivatives have a wide range of biological activities, including anti-inflammatory, anticancer, antibacterial, antiparasitic, and antioxidant activities. Many of these derivatives exhibit stronger pharmacodynamic activity and less toxicity than their parent compounds. This review has a certain reference value for the development of heterocyclic compounds, especially pyrazine natural product derivatives. Pyrazine ; Natural product ; Chemistry ; Antiparasitic ; Combinatorial chemistry ; Biological activity ; Organic chemistry ; Biochemistry ; In vitro ; Medicine Synthesis and Biological Evaluation ; Synthesis and biological activity ; Phenothiazines and Benzothiazines Synthesis and Activities
Authors: Bole Li | Xiaotong Xu | Yanfei Lv | Zhaohui Wu | Lei He | Yu‐Fei Song
Source: Small (review, 2023-09-12)
Field: Materials Science — Materials Chemistry

Polyoxometalates as Potential Artificial Enzymes toward Biological Applications Artificial enzymes, as alternatives to natural enzymes, have attracted enormous attention in the fields of catalysis, biosensing, diagnostics, and therapeutics because of their high stability and low cost. Polyoxometalates (POMs), a class of inorganic metal oxides, have recently shown great potential in mimicking enzyme activity due to their well-defined structure, tunable composition, high catalytic efficiency, and easy storage properties. This review focuses on the recent advances in POM-based artificial enzymes. Different types of POMs and their derivatives-based mimetic enzyme functions are covered, as well as the corresponding catalytic mechanisms (where available). An overview of the broad applications of representative POM-based artificial enzymes from biosensing to theragnostic is provided. Insight into the current challenges and the future directions for POMs-based artificial enzymes is discussed. Artificial enzyme ; Biosensor ; Enzyme ; Nanotechnology ; Biochemical engineering ; Combinatorial chemistry ; Materials science ; Chemistry ; Engineering ; Biochemistry Polyoxometalates: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Sulfur-Based Synthesis Techniques
Authors: Neha Tyagi | Priya Gupta | Zafar Khan | Yub Raj Neupane | Bharti Mangla | Nikita Mehra | Tanya Ralli | Abdulsalam Alhalmi | Asgar Ali | Omkulthom Al kamaly | Asmaa Saleh | Fahd A. Nasr | Kanchan Kohli
Source: Molecules (article, 2023-03-03)
Field: Materials Science — Biomaterials

Superparamagnetic Iron-Oxide Nanoparticles Synthesized via Green Chemistry for the Potential Treatment of Breast Cancer In the emerging field of nanomedicine, nanoparticles have been widely considered as drug carriers and are now used in various clinically approved products. Therefore, in this study, we synthesized superparamagnetic iron-oxide nanoparticles (SPIONs) via green chemistry, and the SPIONs were further coated with tamoxifen-conjugated bovine serum albumin (BSA-SPIONs-TMX). The BSA-SPIONs-TMX were within the nanometric hydrodynamic size (117 ± 4 nm), with a small poly dispersity index (0.28 ± 0.02) and zeta potential of -30.2 ± 0.09 mV. FTIR, DSC, X-RD, and elemental analysis confirmed that BSA-SPIONs-TMX were successfully prepared. The saturation magnetization (M<sub>s</sub>) of BSA-SPIONs-TMX was found to be ~8.31 emu/g, indicating that BSA-SPIONs-TMX possess superparamagnetic properties for theragnostic applications. In addition, BSA-SPIONs-TMX were efficiently internalized into breast cancer cell lines (MCF-7 and T47D) and were effective in reducing cell proliferation of breast cancer cells, with IC<sub>50</sub> values of 4.97 ± 0.42 μM and 6.29 ± 0.21 μM in MCF-7 and T47D cells, respectively. Furthermore, an acute toxicity study on rats confirmed that these BSA-SPIONs-TMX are safe for use in drug delivery systems. In conclusion, green synthesized superparamagnetic iron-oxide nanoparticles have the potential to be used as drug delivery carriers and may also have diagnostic applications. Dispersity ; Chemistry ; Bovine serum albumin ; Zeta potential ; Nanoparticle ; Superparamagnetism ; Drug delivery ; Nanomedicine ; Nuclear chemistry ; Nanotechnology ; Organic chemistry ; Materials science ; Biochemistry ; Magnetization Nanoparticle-Based Drug Delivery
Authors: Yawen Li | Zhenzhen Zhang | Tengfei Li | Yuanxin Liang | Wenqin Si | Yuze Lin
Source: Angewandte Chemie International Edition (article, 2023-07-05)
Field: Chemistry — Organic Chemistry

Highly‐Active Chiral Organic Photovoltaic Catalysts with Suppressed Charge Recombination Recombination of free charges in organic semiconductors reduces the available photo-induced charge-carriers and restricts photovoltaic efficiency. In this work, the chiral organic semiconductors (Y6-R and Y6-S with enantiopure R- and S- chiral alkyl sidechains) are designed and synthesized, which show effective aggregation-induced chirality through mainchain packing with chiral conformations in non-centrosymmetric space groups with tilt chirality. Based on the analysis of spin-injection, magnetic-hysteresis loop, and thermodynamics and dynamics of the excited state, we suggest that the aggregation-induced chirality can generate spin-polarization, which suppresses charge recombination and offers more available charge-carriers within Y6-R and Y6-S relative to the achiral counterpart (Y6). Then the chiral Y6-R and Y6-S show enhanced catalytic activity with optimal average hydrogen evolution rates of 205 and 217 mmol h<sup>-1</sup> g<sup>-1</sup> , respectively, 60-70 % higher than Y6, when they are employed as nanoparticle photocatalysts in photocatalytic hydrogen evolution under simulated solar light, AM1.5G, 100 mW cm<sup>-2</sup> . Chirality (physics) ; Enantiopure drug ; Charge carrier ; Photocatalysis ; Materials science ; Alkyl ; Excited state ; Organic semiconductor ; Photochemistry ; Chemical physics ; Chemistry ; Catalysis ; Optoelectronics ; Organic chemistry ; Enantioselective synthesis ; Physics ; Atomic physics Synthesis and Properties of Aromatic Compounds ; Perovskite Materials and Applications ; Organic Electronics and Photovoltaics
Authors: Bingqin Wang | Yiran Li | Xuequn Cheng | Dawei Zhang | Chao Liu | Xiaolin Wang | Xingyue Yong | Xiaogang Li
Source: Corrosion Science (article, 2023-06-23)
Field: Materials Science — Materials Chemistry

Data-driven optimization model customization for atmospheric corrosion on low-alloy steel: incorporating the dynamic evolution of the surface rust layer Corrosion ; Rust (programming language) ; Layer (electronics) ; Alloy ; Materials science ; Alloy steel ; Environmental science ; Process (computing) ; Metallurgy ; Composite material ; Computer science Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Amauri Horta-Velázquez | Fernando Arce | Erika Rodríguez‐Sevilla | Eden Morales‐Narváez
Source: TrAC Trends in Analytical Chemistry (article, 2023-10-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Toward smart diagnostics via artificial intelligence-assisted surface-enhanced Raman spectroscopy Surface-enhanced Raman spectroscopy ; Raman spectroscopy ; Computer science ; Molecular diagnostics ; Artificial intelligence ; Nanotechnology ; Materials science ; Pattern recognition (psychology) ; Raman scattering ; Bioinformatics ; Physics ; Optics ; Biology Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Biosensors and Analytical Detection
Authors: Babak Mahjour | Jillian Hoffstadt | Tim Cernak
Source: Organic Process Research & Development (article, 2023-08-01)
Field: Materials Science — Materials Chemistry

Designing Chemical Reaction Arrays Using Phactor and ChatGPT High-throughput experimentation is a common practice in the optimization of chemical synthesis. Chemists design reaction arrays to optimize the yield of couplings between building blocks. Popular reactions used in pharmaceutical research include the amide coupling, Suzuki coupling, and Buchwald–Hartwig coupling. We show how the artificial intelligence (AI) language model ChatGPT can automatically formulate reaction arrays for these common reactions based on the literature corpus it was trained on. Critically, we showcase how ChatGPT results can be directly translated into inputs for the management software phactor, which enables automated execution and analysis of assays. This workflow is experimentally demonstrated, with modest to excellent yields of products obtained in each instance on the first attempt. Workflow ; Computer science ; Coupling (piping) ; Yield (engineering) ; Software ; Throughput ; Coupling reaction ; Combinatorial chemistry ; Amide ; Artificial intelligence ; Chemistry ; Programming language ; Catalysis ; Materials science ; Database ; Organic chemistry Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation ; Computational Drug Discovery Methods
Authors: José Marcos Moreira Ferreira | Eduardo Falabella Sousa‐Aguiar | Donato Alexandre Gomes Aranda
Source: Catalysts (article, 2023-04-21)
Field: Chemistry — Inorganic Chemistry

FCC Catalyst Accessibility—A Review Fluid catalytic cracking (FCC) is a critical process in the petroleum-refining industry, designed to break down large hydrocarbon molecules into smaller, more valuable products. Fluid-cracking catalyst accessibility dramatically influences the efficiency of the FCC process. Accessibility is a catalyst feature related to the ease with which large feedstock molecules can penetrate the catalyst particle to reach the internal active sites where reactions occur—and the ease with which products desorb and leave the catalyst. Accessibility plays a vital role in the activity, selectivity, and life of the catalyst, and various techniques can be applied during the manufacturing process to accomplish its increase. This work reviews FCC catalyst accessibility, its characterization, and the ways to increase it, covering the past three decades of technical paper and patent literature. Bibliometric results of a literature search are presented, and a search strategy is described, encompassing database identification, keyword selection, refinement terms, search criteria, and result evaluation. Fluid catalytic cracking ; Catalysis ; Raw material ; Process (computing) ; Refining (metallurgy) ; Process engineering ; Materials science ; Computer science ; Biochemical engineering ; Chemistry ; Engineering ; Metallurgy ; Organic chemistry Zeolite Catalysis and Synthesis ; Catalysis and Hydrodesulfurization Studies ; Catalysis for Biomass Conversion
Authors: Vivian Zhang | Joseph V. Accardo | Ilia Kevlishvili | Eliot Woods | Steven J. Chapman | Christopher T. Eckdahl | Charlotte L. Stern | Heather J. Kulik | Julia A. Kalow
Source: Chem (article, 2023-06-07)
Field: Materials Science — Materials Chemistry

Tailoring dynamic hydrogels by controlling associative exchange rates Self-healing hydrogels ; Reactivity (psychology) ; Associative property ; Acceptor ; Materials science ; Chemistry ; Decoupling (probability) ; Chemical physics ; Organic chemistry ; Physics ; Mathematics Luminescence and Fluorescent Materials ; Supramolecular Self-Assembly in Materials ; Hydrogels: synthesis, properties, applications
Authors: Konstantinos G. Papanikolaou | Jiayang Wu | George W. Huber | Manos Mavrikakis
Source: Journal of Polymer Research (article, 2023-01-25)
Field: Materials Science — Polymers and Plastics

Mechanistic insights into the pyrolysis of poly (vinyl chloride) Materials science ; Pyrolysis ; Vinyl chloride ; Chloride ; Chemical engineering ; Organic chemistry ; Polymer science ; Polymer ; Composite material ; Copolymer ; Metallurgy ; Chemistry Polymer Science and PVC ; Polymer crystallization and properties ; Lignin and Wood Chemistry
Authors: Qaisar Abbas | Hafsa Khurshid | Rahana Yoosuf | J. Lawrence | Bashar Issa | Mohammad Ali Abdelkareem | A.G. Olabi
Source: Scientific Reports (article, 2023-09-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Engineering of nickel, cobalt oxides and nickel/cobalt binary oxides by electrodeposition and application as binder free electrodes in supercapacitors Cobalt oxide, nickel oxide and cobalt/nickel binary oxides were synthesised by electrodeposition. To fine tune composition of CoNi alloys, growth parameters including voltage, electrolyte pH/concentration and deposition time were varied. These produced nanomaterials were used as binder free electrodes in supercapacitor cells and tested using three electrode setup in 2 MKOH aqueous electrolyte. Cyclic voltammetry and galvanostatic charge/discharge were used at different scan rates (5-100 mV/s) and current densities (1-10 A/g) respectively to investigate the capacitive behaviour and measure the capacitance of active material. Electrochemical impedance spectroscopy was used to analyse the resistive/conductive behaviours of these electrodes in frequency range of 100 kHz to 0.01 Hz at applied voltage of 10 mV. Binary oxide electrode displayed superior electrochemical performance with the specific capacitance of 176 F/g at current density of 1 A/g. This hybrid electrode also displayed capacitance retention of over 83% after 5000 charge/discharge cycles. Cell displayed low solution resistance of 0.35 Ω along with good conductivity. The proposed facile approach to synthesise binder free blended metal electrodes can result in enhanced redox activity of pseudocapacitive materials. Consequently, fine tuning of these materials by controlling the cobalt and nickel contents can assist in broadening their applications in electrochemical energy storage in general and in supercapacitors in particular. Supercapacitor ; Materials science ; Nickel ; Cyclic voltammetry ; Cobalt ; Electrode ; Electrolyte ; Cobalt oxide ; Capacitance ; Electrochemistry ; Dielectric spectroscopy ; Chemical engineering ; Oxide ; Inorganic chemistry ; Metallurgy ; Chemistry Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Advanced battery technologies research
Authors: Xin Zhang | Yi Li | Jian‐Rong Li
Source: Trends in Chemistry (article, 2023-11-30)
Field: Chemistry — Inorganic Chemistry

Metal-organic frameworks for multicomponent gas separation Separation (statistics) ; Gas separation ; Metal-organic framework ; Process engineering ; Materials science ; Separation method ; Chromatographic separation ; Binary number ; Nanotechnology ; Computer science ; Biochemical engineering ; Chromatography ; Chemistry ; Adsorption ; Engineering ; Membrane ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Gas Sensing Nanomaterials and Sensors ; Inorganic Fluorides and Related Compounds
Authors: Xue‐Hua Ding | Chuanxin Wei | Lizhi Wang | Jing Yang | Wenxin Huang | Yongzheng Chang | Changjin Ou | Jinyi Lin | Wei Huang
Source: SmartMat (article, 2023-05-08)
Field: Materials Science — Materials Chemistry

Multicomponent flexible organic crystals Abstract Flexible organic crystals are emerging as a potential candidate for smart materials and have aroused great interest over the past decade. In view of multicomponent supramolecular synthesis with a distinct advantage over single‐component approach on the control of molecular arrangements and physicochemical properties, we take note of various multicomponent flexible organic crystals in the range from organic co‐crystals, supramolecular salts, solvates, doping organic crystals to solid solution crystals, showing a great diversity of supramolecular architectures such as one‐dimensional columns, two‐dimensional layer packing, and three‐dimensional interlocked structures. Some of them serve as promising multifunctional materials with both flexibility and photoelectric properties such as fluorescence, optical waveguide, and ferroelectricity. In this review, we focus on the packing structures of multicomponent flexible organic crystals and their related mechanical properties, highlight typical research works, and point out the main possible directions that remain to be developed in this field. From the perspectives of crystal engineering and supramolecular chemistry, the flexible crystals outlined here should offer helpful information for further design and investigation on the elusive class of mechanically compliant crystalline compounds. Supramolecular chemistry ; Nanotechnology ; Flexibility (engineering) ; Materials science ; Crystal engineering ; Crystal (programming language) ; Crystal structure ; Chemistry ; Crystallography ; Computer science Luminescence and Fluorescent Materials ; Supramolecular Self-Assembly in Materials ; Advanced Sensor and Energy Harvesting Materials
Authors: Rui Wang | Qiangbing Wei | Wenbo Sheng | Bo Yu | Feng Zhou | Bin Li
Source: Angewandte Chemie (article, 2023-03-23)
Field: Materials Science — Surfaces, Coatings and Films

Driving Polymer Brushes from Synthesis to Functioning Abstract The great success of controlled radical polymerizations has encouraged researchers to develop more facile and robust approaches for surface‐initiated polymerizations (SIPs) to fabricate polymer brushes, even for non‐experts. In recent years, external‐stimuli‐mediated radical polymerization methods have come to the fore as SIPs because of their less rigorous synthetic procedures and high controllability, which expand the opportunities for synthesizing macromolecules with desired chemical compositions and structures, as well as tailor‐made polymers and bioconjugates that show broad applicability and physiological compatibility. This review discusses the latest developments in surface‐initiated polymerization methods, in particular, external‐stimuli mediated atom transfer radical polymerization (ATRP), photo‐induced polymerizations, and reversible addition‐fragmentation chain transfer (RAFT) polymerization, as well as other methods and their combination for the application in surface grafting. The implementation of these methods is of great interest due to their unique possibilities to temporally control a polymerization process, fast and straightforward polymerization, and environmentally benign features, which lead to established and emerging applications in biolubrication, antifouling, and biosensing. Chain transfer ; Polymerization ; Atom-transfer radical-polymerization ; Reversible addition−fragmentation chain-transfer polymerization ; Radical polymerization ; Polymer ; Materials science ; Nanotechnology ; Raft ; Living free-radical polymerization ; Polymer chemistry ; Chemistry ; Polymer science Polymer Surface Interaction Studies ; Marine Biology and Environmental Chemistry ; Advanced Polymer Synthesis and Characterization