jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Oliver M. Crook | Colin Davies | Lisa M. Breckels | Josie A. Christopher | Laurent Gatto | Paul Kirk | Kathryn S. Lilley
Source: Nature Communications (article, 2022-10-10)
Field: Chemistry — Spectroscopy

Inferring differential subcellular localisation in comparative spatial proteomics using BANDLE The steady-state localisation of proteins provides vital insight into their function. These localisations are context specific with proteins translocating between different subcellular niches upon perturbation of the subcellular environment. Differential localisation, that is a change in the steady-state subcellular location of a protein, provides a step towards mechanistic insight of subcellular protein dynamics. High-accuracy high-throughput mass spectrometry-based methods now exist to map the steady-state localisation and re-localisation of proteins. Here, we describe a principled Bayesian approach, BANDLE, that uses these data to compute the probability that a protein differentially localises upon cellular perturbation. Extensive simulation studies demonstrate that BANDLE reduces the number of both type I and type II errors compared to existing approaches. Application of BANDLE to several datasets recovers well-studied translocations. In an application to cytomegalovirus infection, we obtain insights into the rewiring of the host proteome. Integration of other high-throughput datasets allows us to provide the functional context of these data. Proteomics ; Computational biology ; Differential (mechanical device) ; Computer science ; Biology ; Biochemistry ; Physics Advanced Proteomics Techniques and Applications ; Genomics and Phylogenetic Studies ; Single-cell and spatial transcriptomics
Authors: Davide D’Amato | Jelena Loncarski | Vito Giuseppe Monopoli | Francesco Cupertino | Luigi Pio Di Noia | Andrea Del Pizzo
Source: Energies (article, 2022-02-15)
Field: Materials Science — Materials Chemistry

Impact of PWM Voltage Waveforms in High-Speed Drives: A Survey on High-Frequency Motor Models and Partial Discharge Phenomenon The insulation system’s dielectric of the electric motor is very often subjected to severe electrical stress generated by the high dv/dt seen at the machine’s terminals. The electrical stress and high reflected wave transient overvoltage are even more evident in case of high-speed machines fed by high-frequency (HF) converters featuring very fast wide-bandgap devices. They are promoting the occurrence of partial discharges and consequently accelerate ageing. As this is serious issue and the main cause of the drive failure, it is important to analyse and characterise the surges at the motor terminals. Several HF models of motors have been proposed in the literature for this purpose. This article presents a survey on HF motor models, which is crucial in understanding and studying the most critical parameter identification and overvoltage mitigation techniques. Moreover, it offers a comparison of the models’ main features as well as a comparison with the experimental voltage waveform at motor terminals. A general overview of the partial discharge (PD) phenomenon is also provided, as it is favoured by HF operation and together with HF motor modelling provides key insights to the insulation ageing issue. In particular, an analysis of the effects of PWM waveform affecting insulation is given, as well as useful methods for developing strategies for the inspection and maintenance of winding insulation. Overvoltage ; Partial discharge ; Waveform ; Transient (computer programming) ; Adjustable-speed drive ; Motor drive ; Voltage ; Converters ; High voltage ; Transient voltage suppressor ; Engineering ; Computer science ; Electrical engineering ; Electronic engineering ; Induction motor ; Mechanical engineering High voltage insulation and dielectric phenomena ; Electrostatic Discharge in Electronics ; Electromagnetic Compatibility and Noise Suppression
Authors: Wenqi Diao | Qiuhui Qian | Guangyao Sheng | Anfei He | Jin Yan | Randy A. Dahlgren | Xuedong Wang | Huili Wang
Source: Journal of Hazardous Materials (article, 2022-02-24)
Field: Chemistry — Organic Chemistry

Triclosan targets miR-144 abnormal expression to induce neurodevelopmental toxicity mediated by activating PKC/MAPK signaling pathway Triclosan ; MAPK/ERK pathway ; Signal transduction ; Protein kinase C ; Toxicity ; Chemistry ; Cell biology ; Pharmacology ; Biology ; Medicine ; Pathology Click Chemistry and Applications ; Photochromic and Fluorescence Chemistry ; RNA Interference and Gene Delivery
Authors: Titouan Gadeyne | Pengju Zhang | Axel Schild | Hans Jakob Wörner
Source: Chemical Science (article, 2022-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Low-energy electron distributions from the photoionization of liquid water: a sensitive test of electron mean free paths The availability of accurate mean free paths for slow electrons (<50 eV) in water is central to the understanding of many electron-driven processes in aqueous solutions, but their determination poses major challenges to experiment and theory alike. Here, we describe a joint experimental and theoretical study demonstrating a novel approach for testing, and, in the future, refining such mean free paths. We report the development of Monte-Carlo electron-trajectory simulations including elastic and inelastic electron scattering, as well as energy loss and secondary-electron production to predict complete photoelectron spectra of liquid water. These simulations are compared to a new set of photoelectron spectra of a liquid-water microjet recorded over a broad range of photon energies in the extreme ultraviolet (20-57 eV). Several previously published sets of scattering parameters are investigated, providing direct and intuitive insights on how they influence the shape of the low-energy electron spectra. A pronounced sensitivity to the escape barrier is also demonstrated. These simulations considerably advance our understanding of the origin of the prominent low-energy electron distributions in photoelectron spectra of liquid water and clarify the influence of scattering parameters and the escape barrier on their shape. They moreover describe the reshaping and displacement of low-energy photoelectron bands caused by vibrationally inelastic scattering. Our work provides a quantitative basis for the interpretation of the complete photoelectron spectra of liquids and opens the path to fully predictive simulations of low-energy scattering in liquid water. Photoionization ; Electron ; Spectral line ; Atomic physics ; X-ray photoelectron spectroscopy ; Free electron model ; Liquid water ; Energy (signal processing) ; Molecular physics ; Chemistry ; Materials science ; Physics ; Ionization ; Nuclear magnetic resonance ; Ion ; Thermodynamics ; Nuclear physics ; Quantum mechanics Electron and X-Ray Spectroscopy Techniques ; Spectroscopy and Quantum Chemical Studies ; Iron oxide chemistry and applications
Authors: Ali Ahmed Salem | Kwan Yiew Lau | Wan Rahiman | Zulkurnain Abdul‐Malek | Samir A. Al-Gailani | Rahisham Abd Rahman | Salem Mgammal Al-Ameri
Source: Scientific Reports (article, 2022-09-02)
Field: Materials Science — Materials Chemistry

Leakage current characteristics in estimating insulator reliability: experimental investigation and analysis The monitoring of leakage current (LC) and voltage characteristics in transmission line insulators is regarded as a good technique for anticipating the physical state of in-service insulators. In the current work, the temporal and frequency characteristics of LC and voltage under various situations were derived for assessing the health condition of porcelain, glass, and silicone rubber insulators. The contamination severity indicated by soluble deposit density, wetting level (Wt), non-soluble deposit density, and uneven pollution distribution (P<sub>u</sub>/P<sub>L</sub>) were chosen as the environmental factors that impact the insulators. Six criteria were utilized to evaluate the physical state of the insulators, with four of those derived from the LC signal in the time domain, namely, the LC signal peak (C<sub>1</sub>), the phase shift between applied voltage and LC (C<sub>2</sub>), the LC signal slope between two consecutive peaks (C<sub>3</sub>), and the crest factor (C<sub>4</sub>). The remaining two indices, namely, the total harmonics distribution (C<sub>5</sub>) and the harmonics ratio indicator (C<sub>6</sub>), were obtained from the frequency domain of the LC signal. In addition, the flashover voltage index (C<sub>7</sub>) was also employed. The LC indicators were then classified based on the laboratory test results to reflect the physical state of the insulators. The findings revealed that the proposed indicators had an important impact in determining the physical state of the insulators. Furthermore, a confusion matrix was created for the test and prediction data using the suggested indicators to determine the effectiveness of each indicator. Insulator (electricity) ; Silicone rubber ; Materials science ; Time domain ; Harmonics ; Voltage ; Frequency domain ; Environmental science ; Transmission line ; Test method ; Acoustics ; Electrical engineering ; Composite material ; Computer science ; Engineering ; Statistics ; Mathematics ; Physics High voltage insulation and dielectric phenomena ; Power Transformer Diagnostics and Insulation ; Thermal Analysis in Power Transmission
Authors: Manli Sun | Qiang Sun | Chuanliang Zhao | Yaoyao Huang | Junyi Jiang | Wei Ding | Huaili Zheng
Source: Separation and Purification Technology (article, 2022-03-01)
Field: Materials Science — Materials Chemistry

Degradation of diclofenac sodium with low concentration from aqueous milieu through polydopamine-chitosan modified magnetic adsorbent-assisted photo-Fenton process Adsorption ; Chemistry ; Aqueous solution ; Chitosan ; Chemical engineering ; Diclofenac Sodium ; Degradation (telecommunications) ; Diffusion ; Inorganic chemistry ; Organic chemistry ; Chromatography Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Adsorption and biosorption for pollutant removal
Authors: Y. Ngiam | Zhen Cao | Mingxin Huang
Source: Materials Science and Engineering A (article, 2022-01-06)
Field: Materials Science — Metals and Alloys

Understanding hydrogen embrittlement in press-hardened steel by coupling phase field and hydrogen diffusion modeling Hydrogen embrittlement ; Materials science ; Martensite ; Hydrogen ; Lath ; Austenite ; Embrittlement ; Microstructure ; Diffusion ; Dislocation ; Metallurgy ; Coupling (piping) ; Phase (matter) ; Hydrostatic stress ; Stress field ; Grain boundary ; Thermodynamics ; Composite material ; Chemistry ; Corrosion ; Physics ; Finite element method Hydrogen embrittlement and corrosion behaviors in metals ; Microstructure and Mechanical Properties of Steels ; High Temperature Alloys and Creep
Authors: K Muralishwara | Y.N. Sudhakar | Achutha U Kini | Sathyashankara Sharma | B M Gurumurthy
Source: Polymer Bulletin (article, 2022-04-05)
Field: Materials Science — Polymers and Plastics

Moisture absorption and spectroscopic studies of epoxy clay nanocomposite Abstract Epoxy resins are prone to serious moisture absorption inspite of their inherent advantages, which can be mitigated by the incorporation of montmorillonite nanoclay that provide tortuous path to flow of moisture. Moisture absorption studies of epoxy clay nanocomposites is carried out, to analyse the effect of nanoclay content, immersion media and immersion temperature. Nanocomposites prepared in 0.5, 1 and 1.5 wt% using magnetic stirring and ultrasonication and neat epoxy specimen were immersed in distilled water and artificial seawater maintained at 28 and 38 °C till saturation. Fick’s and Langmuir’s models were applied to calculate the kinetic parameters from the water absorption graphs. Atomic force microscopy (AFM), X-ray diffraction spectroscopy (XRD), Fourier transform infrared spectroscopy (FTIR) and scanning electron microscope with energy dispersive X-ray (SEM–EDX) characterizations were performed. Diffusivity is least for nanocomposite containing 0.5 wt% nanoclay at both temperatures in both medium. However, it is least when the medium is distilled water. As the temperature of immersion medium increases, the diffusivity also increases. Saturation moisture uptake increased with increase in nanoclay content, because of the residual hydrophilic nature of nanoclay. AFM and XRD analysis revealed better dispersion and exfoliated structure of nanoclay respectively at 0.5 wt% loading. FTIR spectroscopy was applied to identify the chemical bonds that helped in proposing the reaction mechanism of the nanocomposite synthesis. Spectra comparison of dry and wet specimens complimented the moisture absorption data by showing lower infrared transmittance in wet specimens. With Increase in nanoclay content, the transmittance decreased corresponding to increase in saturation moisture uptake for distilled water immersed specimens. SEM–EDX analysis distinguished between the cations entered from the artificial seawater and cations that were still present in the nanoclay. Materials science ; Nanocomposite ; Fourier transform infrared spectroscopy ; Distilled water ; Epoxy ; Moisture ; Composite material ; Absorption of water ; Scanning electron microscope ; Infrared spectroscopy ; Chemical engineering ; Analytical Chemistry (journal) ; Chemistry ; Organic chemistry ; Chromatography Polymer Nanocomposites and Properties ; Epoxy Resin Curing Processes ; Polymer Nanocomposite Synthesis and Irradiation
Authors: Kan Ma | B. Décamps | Liangzhao Huang | R. Schäublin | Jörg F. Löffler | Anna Fraczkiewicz | Maylise Nastar | F. Prima | Marie Loyer-Prost
Source: Acta Materialia (article, 2022-12-25)
Field: Materials Science — Materials Chemistry

Impact of micro-alloying in ion-irradiated nickel: From the inhibition of point-defect cluster diffusion by thermal segregation to the change of dislocation loop nature Materials science ; Burgers vector ; Vacancy defect ; Dislocation ; Irradiation ; Crystallographic defect ; Stacking fault ; Void (composites) ; Crystallography ; Ion ; Transmission electron microscopy ; Chemical physics ; Molecular physics ; Nanotechnology ; Composite material ; Physics Fusion materials and technologies ; Ion-surface interactions and analysis ; Nuclear Materials and Properties
Authors: Endale Mulugeta | Yoseph Samuel
Source: Biochemistry Research International (review, 2022-04-05)
Field: Chemistry — Organic Chemistry

Synthesis of Benzimidazole-Sulfonyl Derivatives and Their Biological Activities Currently, the synthesis of new compounds with potential bioactivities has become a central issue in the drug discovery arena. Among these new compounds, benzimidazole-sulfonyl scaffolds have vital applications in the fields of pharmaceuticals industries. Benzimidazole and sulfonyl compounds have remarkable biological activities, such as antibacterial, antifungal, anti-inflammatory, antiproliferative, carbonic anhydrase inhibitory, and <i>α</i>-amylase inhibitory activities. Furthermore, recent literature mentions the synthesis and bioactivities of some benzimidazole-sulfonyl hybrids. In this review, we focus on reviewing the synthesis of these hybrid scaffolds and their various types of biological activities of the compounds. Benzimidazole ; Sulfonyl ; Antifungal ; Chemistry ; Combinatorial chemistry ; Carbonic anhydrase ; Pharmacology ; Biochemistry ; Medicine ; Biology ; Organic chemistry ; Microbiology ; Enzyme Synthesis and biological activity ; Sulfur-Based Synthesis Techniques ; Synthesis and Biological Evaluation
Authors: Hiba Najeh Al-Saad | Ammar Kubba | Lubna H. Tahtamouni | Ali H. Hamzah
Source: Pharmacia (article, 2022-05-11)
Field: Chemistry — Organic Chemistry

Synthesis, docking study, and structure activity relationship of novel anti-tumor 1, 2, 4 triazole derivatives incorporating 2-(2, 3- dimethyl aminobenzoic acid) moiety A series of 1,2,4 triazole derivatives (H7-12) have been synthesized by reacting an excess of hydrazine hydrate with carbothioamide derivatives (H1-6). The final compounds (HB1-HB6) were synthesized by reacting the triazole derivatives with mefenamic acid using DCC as a coupling agent. The chemical structures were confirmed by FT-IR, 1 H, and 13 C-NMR spectra, and some physicochemical properties were determined. The cytotoxicity of the different compounds (HB1-HB6) was evaluated by the MTT assay against two human epithelial cancer cell lines, A549 lung carcinoma and Hep G2 hepatocyte carcinoma, and one normal human cell line WI-38 lung fibroblasts. The mode of cell killing (apoptosis versus necrosis), as well as the effect on cell cycle phases were evaluated via flow cytometry. Additionally, EGFR tyrosine kinase inhibition assay was performed. The results presented in the current study indicate that the six tested compounds exhibited cytotoxicity against both cancer cell lines, and the lowest IC 50 was achieved with compound HB5 against Hep G2 cancer cells which was found to be highly selective against cancer cells. HB5-treated Hep G2 cells were arrested at the S and G2/M cell cycle phases. Compound HB5 caused cell killing via apoptosis rather than necrosis, and this was achieved by inhibiting EGFR tyrosine kinase activity needed for cell proliferation, and cell cycle progression. In silico pre -ADMET studies confirmed all final compounds don’t cause CNS side effects, with little liver dysfunction effect. Cytotoxicity ; Apoptosis ; Chemistry ; Cell cycle ; MTT assay ; Hep G2 ; Cell culture ; Cell growth ; Flow cytometry ; Stereochemistry ; Biochemistry ; Cancer research ; Molecular biology ; Biology ; In vitro Click Chemistry and Applications ; Synthesis and biological activity ; Quinazolinone synthesis and applications
Authors: Lesly Dasilva Wandji Djouonkep | Arnaud Kamdem Tamo | Ingo Doench | Naomie Beolle Songwe Selabi | Emmanuel Monga Ilunga | Arnaud Régis Kamgue Lenwoue | Mario Gauthier | Zhengzai Cheng | Anayancy Osorio‐Madrazo
Source: Molecules (article, 2022-01-05)
Field: Materials Science — Biomaterials

Synthesis of High Performance Thiophene–Aromatic Polyesters from Bio-Sourced Organic Acids and Polysaccharide-Derived Diol: Characterization and Degradability Studies In this work, the feasibility of replacing petroleum-based poly(ethylene terephthalate) (PET) with fully bio-based copolyesters derived from dimethyl 2,5-thiophenedicarboxylate (DMTD), dimethyl 2,5-dimethoxyterephthalate (DMDMT), and polysaccharide-derived 1,6-hexanediol (HDO) was investigated. A systematic study of structure-property relationship revealed that the properties of these poly(thiophene-aromatic) copolyesters (PHS(20-90)) can be tailored by varying the ratio of diester monomers in the reaction, whereby an increase in DMTD content noticeably shortened the reaction time in the transesterification step due to its higher reactivity as compared with DMDMT. The copolyesters had weight-average molar masses (Mw) between 27,500 and 38,800 g/mol, and dispersity Đ of 2.0-2.5. The different polarity and stability of heterocyclic DMTD provided an efficient mean to tailor the crystallization ability of the copolyesters, which in turn affected the thermal and mechanical performance. The glass transition temperature (T<sub>g</sub>) could be tuned from 70-100 °C, while the tensile strength was in a range of 23-80 MPa. The obtained results confirmed that the co-monomers were successfully inserted into the copolyester chains. As compared with commercial poly(ethylene terephthalate), the copolyesters displayed not only enhanced susceptibility to hydrolysis, but also appreciable biodegradability by lipases, with weight losses of up to 16% by weight after 28 weeks of incubation. Copolyester ; Transesterification ; Dispersity ; Materials science ; Monomer ; Polyester ; Thermal stability ; Glass transition ; Ultimate tensile strength ; Ethylene ; Reactivity (psychology) ; Biodegradation ; Polymer chemistry ; Organic chemistry ; Hydrolysis ; Crystallization ; Thiophene ; Diol ; Polymer ; Chemistry ; Catalysis ; Composite material biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Polymer crystallization and properties
Authors: Sifiso S. Makhathini | Sipho Mdanda | Pariksha J. Kondiah | Moosa E. Kharodia | Karl Rumbold | Paul Alagidede | Yashwant Pathak | Zain Bulbulia | Thankhoe A. Rants’o | Pierre P. D. Kondiah
Source: Pharmaceutics (review, 2022-12-18)
Field: Materials Science — Biomaterials

Biomedicine Innovations and Its Nanohydrogel Classifications As one of the most cutting-edge and promising polymer crosslinked network nanoparticle systems. Polymer nano-sized hydrogels (nanogels) have been a hot topic in the biomedical field over the last few decades. Due to their unique characteristics, which include their relatively high drug encapsulation efficiency, ease of preparation, high tunability, low toxicity, high stability in serum and responsive behavior to a range of stimuli to facilitate drug release. Nanogels are thought to be the next generation of drug delivery systems that can completely change the way that drug delivery systems have an impact on patients' lives. Nanogels have demonstrated significant potential in a variety of fields, including chemotherapy, diagnosis, organ targeting, and delivery of bioactive molecules of different dimensions. However, the lack of substantial clinical data from nanogels becomes one of the major barriers to translating the nanogel concept into a practical therapeutic application for many disease conditions. In addition, nanogel safety profiles have been the major concern that hinders it advancement to the clinical trial phase. This review aims to emphasize the unique properties of nanogels as delivery systems for a variety of bioactive molecules over other nano-delivery systems. Also, this review attempts to give insight into the recent progress in nanogels as a carrier in the field of nanomedicine to overcome complex biological barriers. Relevant scientific data and clinical rationale for the development and the potential use of nanogel as a carrier for targeted therapeutic interventions are discussed. Finally, the concluding points of this review highlight the importance of understanding the long-term toxicity profile of nanogel within the biological system to fully understand their biocompatibility. Nanogel ; Drug delivery ; Nanotechnology ; Nanomedicine ; Computer science ; Materials science ; Nanoparticle Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Graphene and Nanomaterials Applications
Authors: Duoli Xie | Zhuqian Wang | Jie Li | Dean Guo | Aiping Lü | Chao Liang
Source: Frontiers in Oncology (review, 2022-03-04)
Field: Materials Science — Biomaterials

Targeted Delivery of Chemotherapeutic Agents for Osteosarcoma Treatment Since osteosarcoma (OS) is an aggressive bone cancer with unknown molecular pathways of etiology and pathophysiology, improving patient survival has long been a challenge. The conventional therapy is a complex multidisciplinary management that include radiotherapy, chemotherapy which followed by surgery and then post-operative adjuvant chemotherapy. However, they have severe side effects because the majority of the medicines used have just a minor selectivity for malignant tissue. As a result, treating tumor cells specifically without damaging healthy tissue is currently a primary goal in OS therapy. The coupling of chemotherapeutic drugs with targeting ligands is a unique therapy method for OS that, by active targeting, can overcome the aforementioned hurdles. This review focuses on advances in ligands and chemotherapeutic agents employed in targeted delivery to improve the capacity of active targeting and provide some insight into future therapeutic research for OS. Medicine ; Osteosarcoma ; Chemotherapy ; Radiation therapy ; Targeted therapy ; Chemotherapeutic drugs ; Adjuvant ; Cancer ; Oncology ; Cancer research ; Bioinformatics ; Pharmacology ; Internal medicine ; Biology Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery ; Dendrimers and Hyperbranched Polymers