jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Stephen Crossley | Logan Tenney | Vanha N. Pham | Xiao Xie | Michelle Zhao | Christopher J. Chang
Source: ChemRxiv (preprint, 2023-09-12)
Field: Chemistry — Inorganic Chemistry

A Transfer Hydrogenation Approach to Activity-Based Sensing of Formate in Living Cells Formate is a major reactive carbon species in one-carbon metabolism, where it serves as an endogenous precursor for amino acid and nucleic acid biosynthesis and a cellular source of NAD(P)H. On the other hand, aberrant elevations in cellular formate are connected to progression of serious diseases, including cancer and Alzheimer’s disease. Traditional methods for formate detection in biological environments often rely on sample destruction and/or extensive processing, resulting in a loss of spatiotemporal information. To help address these limitations, here we present the design, synthesis, and biological evaluation of a first-generation activity-based sensing system for live-cell formate imaging that relies on iridium transfer hydrogenation catalysis. Formate facilitates an aldehyde-to alcohol conversion on various fluorophore scaffolds to enable fluorescence detection of this one-carbon unit, including through a two-color ratiometric response with internal calibration. The resulting two-component probe system can detect changes in formate levels in living cells with high selectivity over potentially competing biological analytes. Moreover, this activity-based sensing system can visualize changes in endogenous formate fluxes through alterations of one-carbon pathways in cell-based models of human colon cancer, presaging the potential utility of this chemical approach to probe the continuum between one-carbon metabolism and signaling in cancer and other A Transfer Hydrogenation Approach to Activity-Based Sensing of Formate in Living Cellsdiseases. Formate ; Chemistry ; Fluorophore ; Endogeny ; Combinatorial chemistry ; Biochemistry ; Fluorescence ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Epigenetics and DNA Methylation ; Amino Acid Enzymes and Metabolism
Authors: Constantin Hoch
Source: Crystals (article, 2023-07-10)
Field: Chemistry — Inorganic Chemistry

Compounds with Polar Metallic Bonding—Reloaded In June 2019 the first volume of a Special Edition of Crystals with the subject Compounds with Polar Metallic Bonding was presented [...] Polar ; Metal ; Materials science ; Chemistry ; Metallurgy ; Physics ; Astronomy Inorganic Chemistry and Materials ; Inorganic Fluorides and Related Compounds ; X-ray Diffraction in Crystallography
Authors: State Institution " | M. M. Didenko | , Kyiv | N. A. Melnyk | Т.И. Патыка | V. M. Zinchenko
Source: Ukrainian Journal of Occupational Health (article, 2023-06-30)
Field: Materials Science — Materials Chemistry

Morphofunctional manifestations of the acute effects of lead sulfide (PbS) nanoparticles upon different methods of their administration into the organism of laboratory animals (rats) Morphofunctional manifestations of the acute effects of lead sulfide (PbS) nanoparticles upon different methods of their administration into the organism of laboratory animals (rats): ISSN 2223-6775 Ukrainian journal of occupational health Vol.19, No 2, 2023https://doi.org/10.33573/ujoh2023.02.133 Morphofunctional manifestations of the acute effects of lead sulfide (PbS) nanoparticles upon different methods of their administration into Pace ; Nanotechnology ; Business ; Organism ; Biochemical engineering ; Medicine ; Engineering ; Materials science ; Biology ; Geography Nanoparticles: synthesis and applications ; Air Quality and Health Impacts ; Pesticide Exposure and Toxicity
Authors: Yohei Shimizu | Motomu Kanai
Source: Institutional Repositories DataBase (IRDB) (article, 2023-07-01)
Field: Chemistry — Organic Chemistry

Boron-Catalyzed alpha-Functionalizations of Carboxylic Acids Catalytic, chemoselective, and asymmetric alpha-functionalizations of carboxylic acids promise up-grading simple feedstock materials to value-added functional molecules, as well as late-stage structural diversifications of multifunctional molecules, such as drugs and their leads. In this personal account, we describe boron-catalyzed alpha-functionalizations of carboxylic acids developed in our group (five reaction types). The reversible boron carboxylate formation is key to the acidification of the alpha-protons and enolization using mild organic bases, allowing for chemoselective and asymmetric bond formations of carboxylic acids. The ligand effects on reactivity and stereoselectivity, substrate scopes, and mechanistic insights are summarized. Carboxylic acid ; Reactivity (psychology) ; Carboxylate ; Substrate (aquarium) ; Ligand (biochemistry) ; Boron Organoboron and organosilicon chemistry ; Radical Photochemical Reactions ; Asymmetric Synthesis and Catalysis
Authors: Yen‐Ju Wu | Kazuto Akagi | Masahiro Goto | Yibin Xu
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Materials Science — Materials Chemistry

Topological Data Analysis of Tem-Based Structural Features Affecting Thermal Conductivity in Amorphous Ge Thermal conductivity ; Amorphous solid ; Materials science ; Conductivity ; Topology (electrical circuits) ; Thermal ; Crystallography ; Physics ; Composite material ; Mathematics ; Chemistry ; Thermodynamics ; Combinatorics ; Quantum mechanics Phase-change materials and chalcogenides ; Theoretical and Computational Physics ; Photonic Crystals and Applications
Authors: Fernando Gomes de Souza | Maria Veronica Freitas
Source: Brazilian Journal of Experimental Design Data Analysis and Inferential Statistics (article, 2023-12-29)
Field: Chemistry — Analytical Chemistry

Comparative Analysis of Sibutramine Concentration Determination This paper underscores the practical implications of employing FTIR RMSE analysis in pharmaceutical research. It highlights the method's rapid and non-destructive nature for quantifying drug concentration in complex formulations, emphasizing its significance in pharmaceutical quality assurance. The study advocates for integrating FTIR RMSE with conventional gravimetric and volumetric methods to enhance the analytical toolkit for pharmaceutical compound analysis. Furthermore, it elucidates the potential of FTIR RMSE in expediting analytical processes and improving estimation accuracy. The paper accentuates the synergy between classical gravimetric techniques and modern spectroscopic methods, providing valuable insights into pharmaceutical compound analysis within heterogeneous formulations. In terms of contributions, this paper advances analytical methods in pharmaceutical research by comprehensively exploring traditional gravimetric/volumetric techniques alongside Fourier Transform Infrared Spectroscopy (FTIR) coupled with Root Mean Square Error (RMSE) analysis. It assesses their effectiveness in determining drug concentrations, mainly focusing on sibutramine quantification, a complex active pharmaceutical ingredient. The results indicate a strong correlation (R² = 0.987) between the two methodologies, with FTIR RMSE consistently yielding slightly higher results due to its sensitivity to molecular structural fluctuations and component interactions. In conclusion, this study advocates for integrating FTIR RMSE into pharmaceutical research practices. It emphasizes the need for calibration and refinement of this technique to further enhance estimation accuracy and analytical precision. It underscores the pivotal role of advanced analytical methods in various applications, including pharmaceutical and biomedical fields. Mean squared error ; Fourier transform infrared spectroscopy ; Active ingredient ; Gravimetric analysis ; Biochemical engineering ; Chemistry ; Biological system ; Computer science ; Mathematics ; Statistics ; Engineering ; Medicine ; Organic chemistry ; Pharmacology ; Chemical engineering Analytical Methods in Pharmaceuticals ; Pesticide Residue Analysis and Safety ; Pharmacological Effects and Assays
Authors: Xuanchi Zhou | Yuchen Cui | Yanlong Shang | Haifan Li | Jiaou Wang | Meng Ye | Xiaoguang Xu | Yong Jiang | Nuofu Chen | Jikun Chen
Source: arXiv (Cornell University) (preprint, 2023-01-02)
Field: Materials Science — Polymers and Plastics

Non-Equilibrium Spark Plasma Reactive Doping Enables Highly Adjustable Metal to Insulator Transitions and Improved Mechanical Stability for VO2 Although vanadium dioxide (VO2) exhibits the most abrupt metal to insulator transition (MIT) properties near room-temperature, the present regulation of their MIT functionalities is insufficient owing to the high complexity and susception associated with V4+. Herein, we demonstrate a spark plasma assisted reactive sintering (SPARS) approach to simultaneously achieve in situ doping and sintering of VO2 within largely short period (~10 minutes). This enables high convenience and flexibility in regulating the electronic structure of VO2 via dopant elements covering Ti, W, Nb, Mo, Cr and Fe, leading to a wide adjustment in their metal to insulator transition temperature (TMIT) and basic resistivity. Furthermore, the mechanical strengths of the doped-VO2 were meanwhile largely improved via the compositing effect of high melting-point dopant oxide. The high adjustability in MIT properties and improved mechanical properties further paves the way towards practical applications of VO2 in power electronics, thermochromism and infrared camouflage. Materials science ; Spark plasma sintering ; Dopant ; Doping ; Metal–insulator transition ; Optoelectronics ; Ceramic ; Insulator (electricity) ; Oxide ; Plasma ; Nanotechnology ; Composite material ; Metal ; Metallurgy Transition Metal Oxide Nanomaterials ; ZnO doping and properties ; Gas Sensing Nanomaterials and Sensors
Authors: Sunay Güler | Sibel Yenikaya
Source: Pamukkale University Journal of Engineering Sciences (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Parametric study on shielding effectiveness of graphene based bilayer structure Bu çalışmada elektromanyetik ekranların ekranlama etkinliğini grafen plakayla kaplayarak artırmak amaçlanmıştır.Öncelikle tek katmanlı grafen nümerik olarak modellenmiş ve analitik bulgularla uyumlu olduğu görülmüştür.Sonra, bir alüminyum levhanın Electromagnetic shielding ; Parametric statistics ; Graphene ; Materials science ; Bilayer graphene ; Bilayer ; Computer science ; Nanotechnology ; Composite material ; Chemistry ; Mathematics ; Membrane Graphite, nuclear technology, radiation studies ; Radiation Effects in Electronics ; Radiation Shielding Materials Analysis
Authors: Sunay Güler | Sibel Yenikaya
Source: Pamukkale University Journal of Engineering Sciences (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Parametric study on shielding effectiveness of graphene based bilayer structure Bu çalışmada elektromanyetik ekranların ekranlama etkinliğini grafen plakayla kaplayarak artırmak amaçlanmıştır. Öncelikle tek katmanlı grafen nümerik olarak modellenmiş ve analitik bulgularla uyumlu olduğu görülmüştür. Sonra, bir alüminyum levhanın arka yüzeyine grafen plaka kaplanarak oluşturulan çift katmanlı ekranın yansıma kaybı analitik ve nümerik olarak analiz edilmiştir. Son olarak, iç yüzeyleri grafen plaka kaplı bir ekranlama kutusu modellenmiş olup, grafen plakanın kimyasal potansiyel ve sıcaklık değerlerine göre ekranlama kutusunun ekranlama etkinliğinin değişimi incelenmiştir. Sıcaklık parametresi sabit kalıp, grafen plakanın kimyasal potansiyeli artırıldığında, ekranlama kutusunun ekranlama etkinliğinin azaldığı elde edilmiştir. Kimyasal potansiyel sabit kalıp, grafen plakanın sıcaklık parametresi artırıldığında ise 300 K ve üzeri sıcaklıklarda ekranlama etkinliği değerleri birbirine yakın olarak elde edilmiştir. Electromagnetic shielding ; Parametric statistics ; Bilayer ; Graphene ; Bilayer graphene ; Materials science ; Nanotechnology ; Composite material ; Chemistry ; Mathematics ; Membrane Graphite, nuclear technology, radiation studies ; Radiation Effects in Electronics ; Radiation Shielding Materials Analysis
Authors: Vimal D. Doshi | Priyanka Jhalora
Source: African Journal of Biomedical Research (article, 2023-11-24)
Field: Materials Science — Polymers and Plastics

Studies on Polyurethane Coating Based on Modified Castor Oil, Commercial Acrylate Polyols and Polysiloxane The polycondensation reaction of commercial acrylate polyols (AP), 2,4-Tolylene diisocyanate (TDI) and modified castor oil (MCO) [Castor oil-succinic anhydride-pena erythritol reaction product] at various proportions was carried out and afforded polyurethanes (PUs). To neutralize end –NCO groups, these PUs reacted with monocarbinol terminated polydimethyl siloxane (MTPS). The resultant PU coatings were applied on MS steel panels at room temperature. All the PU coatings were characterized by physical, chemical and mechanical properties. Castor oil ; Polyurethane ; Acrylate ; Coating ; Materials science ; Composite material ; Organic chemistry ; Chemistry ; Polymer ; Copolymer Polymer composites and self-healing
Authors: Shicheng Zhao | Xiaoming Song | Renjie Zhang
Source: E3S Web of Conferences (article, 2023-01-01)
Field: Materials Science — Biomaterials

Investigation of Chemical Mechanical Polishing Slurry of magnesium alloy To improve the surface roughness of magnesium alloy, we researched and developed a chemical mechanical polishing (CMP) solution for magnesium alloy, and the effect of sodium tartrate on the surface quality of magnesium alloy and the mechanism of action were investigated. Through orthogonal experiments, the composition of the chemical mechanical polishing solution for magnesium alloy was determined as 50 nm particle size, 6 wt.% Al 2 O 3 abrasive, malic acid adjusted pH=5, 1 wt.% sodium tartrate and deionized water. The polished magnesium alloy flakes were characterized by 3D white light interference profilometer and the corrosion inhibition mechanism of sodium tartrate was analysed by X-ray photoelectron spectroscopy (XPS). The surface roughness of magnesium alloy was reduced to 4.626 nm after chemical mechanical polishing in the scan range of 70 μm × 50 μm. By evaluating the valence changes of Mg and O on the surface of magnesium alloy wafers after the original surface, malic acid and sodium tartrate soaking, the reaction equation of magnesium alloy flakes in polishing solution was summarised. Magnesium alloy ; Materials science ; Magnesium ; Polishing ; Alloy ; Surface roughness ; Tartrate ; Metallurgy ; X-ray photoelectron spectroscopy ; Abrasive ; Chemical engineering ; Inorganic chemistry ; Composite material ; Chemistry Magnesium Alloys: Properties and Applications ; Aluminum Alloys Composites Properties ; Aluminum Alloy Microstructure Properties
Authors: Bingqian Li | Piotr Breitkopf | Ludovic Cauvin | Balaji Raghavan
Source: SPIRE - Sciences Po Institutional REpository (article, 2023-11-22)
Field: Materials Science — Materials Chemistry

Model reduction in the context of polycrystalline plasticity International audience Reduction (mathematics) ; Context (archaeology) ; Plasticity ; Crystallite ; Computer science ; Materials science ; Geology ; Composite material ; Mathematics ; Metallurgy Material Properties and Failure Mechanisms ; Metallurgy and Material Forming ; Fatigue and fracture mechanics
Source: Lab on a Chip (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Contents list Permissions Request permissions Contents list Lab Chip, 2023, 23, 3899 DOI: 10.1039/D3LC90082G This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given. Read more about how to correctly acknowledge RSC content. Acknowledgement ; Attribution ; Chromatin structure remodeling (RSC) complex ; Computer science ; Library science ; Engineering ; Chemistry ; Computer security ; Psychology ; Social psychology Radioactive element chemistry and processing
Authors: Zaynab Alsalman
Source: SPIRE - Sciences Po Institutional REpository (preprint, 2023-04-14)
Field: Materials Science — Materials Chemistry

Development and characterisation of lanthanide complexes for structural biology Considered as one of the most productive method for obtaining highly accurate structural information about biological macromolecules, X-ray crystallography still faces two major hurdles, despite tremendous technological advances that this method have encountered: production of high-quality/well diffracting crystals and solving the phase problem inherent to the method,. Therefore, mono-cationic lanthanide complex with nucleating and phasing properties, known as “Crystallophore” (Xo4), has been developed.Despite the important advantages that TbXo4 provides, the different studies undergone on it show that it is not 100% successful, in particular in term of crystallization, hence the importance of increasing its success. The objective of this thesis was to better understand the interaction and nucleation properties of TbXo4 and its behaviour on the protein surface.To this end, we have addressed the question by a two-fold approach. The first approach has consisted in exploring the chemistry offered by lanthanide complexes by evaluating the nucleating properties of thirteen crystallophore variants, provided by our collaborators at ENS Lyon, on a panel of three commercial proteins. This approach has enabled us to select a new variant of crystallophore, TbXo4-OH, characterized by a propanol extension on the free nitrogen of the triazacyclononane macrocycle which provides similar nucleating properties compared to the reference molecule TbXo4. We have also developed a new protocol of use of these molecules.The second approach was a biological approach that has consisted in analysing the interaction sites between TbXo4 and the protein target. This analysis was combined with mutagenesis (point mutation), on two protein models, in order to confirm amino acids or groups of residues that are related in the binding of the molecule.Also, the present work has demonstrated the complementarity between molecular dynamics and crystal structure analysis. Lanthanide ; Computational biology ; Chemistry ; Biology ; Organic chemistry Lanthanide and Transition Metal Complexes
Authors: Bhavini K Gharia | B. N. Suhagia | Vineet Jain
Source: International Journal of Pharmaceutical Chemistry and Analysis (article, 2023-12-15)
Field: Chemistry — Organic Chemistry

Synthesis, crystal structure studies, characterization and study of novel heterocyclic thiadiazoles as caspase 3 inhibitors for anticancer activity In the present study we have reported the synthesis of some novel heterocyclic derivatives comprising imidazole and 1,3,4-thiadiazole containing cyclopropyl moiety. Imidazothiadiazoles are of interest because of their diverse biological activities and clinical applications. Primarily docking studies are carried out with reference structure Pdb code:2DKO. We have reported the new series of 5,6 diaryl substituted with imidazo[2,1- b], , thiadiazoles analogs to target caspase family cysteine proteases. The reaction was monitored by Thin-layer chromatography using suitable mobile phase. The Rf values were compared and determined the melting point of synthesized compounds. Further these derivatives were characterized and confirmed by IR, 1H-NMR, 13C-NMR, and Mass spectral (MS) studies. For anticancer activity, all the selected compounds submitted to National Cancer Institute (NCI) for in vitro anticancer assay were evaluated for their anticancer activity. Primary one dose anticancer assay was performed in full NCI 60 cell panel in accordance with the protocol of the NCI, USA. The compounds and showed good activity against all cancer cell lines. The synthesized drugs were monitored with Caspase 3 inhibitor kit.(CASP3C-1KT)using colorimeteric assay. Thiadiazoles ; Chemistry ; Moiety ; Protein Data Bank (RCSB PDB) ; Stereochemistry ; In vitro ; Caspase ; Carbon-13 NMR ; Cysteine ; Docking (animal) ; Combinatorial chemistry ; Apoptosis ; Biochemistry ; Enzyme ; Programmed cell death ; Organic chemistry ; Medicine Synthesis and biological activity ; Computational Drug Discovery Methods ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Johanna Naumann | Nicole Bohn | Oleg Birkholz | Matthias Neumann | Marcus Müller | Joachim R. Binder | Marc Kamlah
Source: arXiv (Cornell University) (preprint, 2023-07-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Morphology-Dependent Influences on the Performance of Battery Cells with a Hierarchically Structured Positive Electrode The rising demand for high-performing batteries requires new technological concepts. To facilitate fast charge and discharge, hierarchically structured electrodes offer short diffusion paths in the active material. However, there are still gaps in understanding the influences on the cell performance of such electrodes. Here, we employed a cell model to demonstrate that the morphology of the hierarchically structured electrode determines which electrochemical processes dictate the cell performance. The potentially limiting processes include electronic conductivity within the porous secondary particles, solid diffusion within the primary particles, and ionic transport in the electrolyte surrounding the secondary particles. Our insights enable a goal-oriented tailoring of hierarchically structured electrodes for high-power applications. Electrode ; Electrolyte ; Battery (electricity) ; Materials science ; Limiting ; Nanotechnology ; Diffusion ; Electrochemistry ; Ionic conductivity ; Ionic bonding ; Computer science ; Power (physics) ; Ion ; Chemistry ; Mechanical engineering ; Engineering Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Advanced Battery Materials and Technologies
Authors: Xuanhe Li | Tal Cohen
Source: arXiv (Cornell University) (preprint, 2023-10-02)
Field: Chemistry — Organic Chemistry

Mechanical Forces Quench Frontal Polymerization: Experiments and Theory Frontal polymerization is a promising energy-saving method for rapid fabrication of polymer components with good mechanical properties. In these systems, a small energy input is sufficient to convert monomers, from a liquid or soft solid state, into a stiff polymer component. Once the reaction is initiated, it propagates as a self-sustaining front that is driven by the heat released from the reaction itself. While several studies have been proposed to capture the coupling between thermodynamics and extreme chemical kinetics in these systems, and can explain experimentally observed thermo-chemical instabilities, only few have considered the potential influence of mechanical forces that develop in these systems during fabrication. Nonetheless, some experiments do indicate that local volume changes induced by the competing effects of thermal expansion and chemical shrinkage, can lead to significant deformation or even failure in the resulting component. In this work, we present a unique experimental approach to elucidate the effect of mechanics on the propagation. Our experiments reveal that residual stresses that arise in frontal polymerization are not only a potential cause of undesired deformations in polymer products, but can also quench the reaction front. This thermo-chemo-mechanically coupled effect is captured by our theoretical model, which explains the mechanical limitations on frontal polymerization and can guide future fabrication. Overall, the findings of this work suggest that mechanical coupling needs to be taken into consideration to enable industrial applications of frontal polymerization at large scales. Polymerization ; Work (physics) ; Materials science ; Polymer ; Front velocity ; Coupling (piping) ; Fabrication ; Deformation (meteorology) ; Shrinkage ; Thermal ; Thermodynamics ; Mechanics ; Mechanical energy ; Composite material ; Front (military) ; Mechanical engineering ; Physics ; Engineering Photopolymerization techniques and applications ; Dyeing and Modifying Textile Fibers ; Pigment Synthesis and Properties