jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Kaarjel K. Narayanasamy | Joshua C. Price | Marwan M. Merkhan | Ajile Elttayef | Jon Dobson | Neil D. Telling
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2019-04-24)
Field: Materials Science — Materials Chemistry

Effect of PEI-coated MNPs on the Regulation of Cellular Focal Adhesions and Actin Stress Fibres ABSTRACT The biocompatibility of surface coated/functionalised magnetic nanoparticles (MNPs) is key to their successful incorporation and application in biological systems. Polyethylene imine (PEI) -coated MNPs provide improved in vitro transfection efficiency compared to conventional chemical methods such as Lipofectamine and cationic polymers, and are also safer than viral transduction. Commercial cell toxicity assays are useful for end-point and high-throughput screening, providing fast results and an overview of cell health. However these assays only take into account cells that have undergone an extreme toxic response leading to cell death. Cell toxicity is a complex process which can be expressed in many forms, through morphological, metabolic, and epigenetic changes. A common indicator of cell stress and toxic response is increased cell adhesion and stress fibre formation. It is important to identify these changes in cells as it may affect downstream results and applications in biomedicine. This study explores the effect of the nanomagnetic transfection agent PEI-coated MNPs (MNP-PEIs) and an external magnetic field on cell behaviour, by studying particle internalization, changes in cellular morphology, and cell adhesion. We found that MNP-PEIs induced cell stress through a dose-dependent increase in cell adhesion via the overexpression of vinculin and formation of actin stress fibres. While the presence of PEI was the main contributor to increased cell stress, free PEI polyplexes induced higher toxicity compared to PEI bound to MNPs. MNPs without PEI coating however did not adversely affect cells suggesting a chemical effect instead of a mechanical one. In addition, genes identified as being associated with actin fibre regulation and cell adhesion, showed significant increases in expression due to the internalization of the MNP-PEI complex. From these results, we identify anomalous cell behaviour, morphology, and gene expression after interaction with MNP-PEIs, as well as a safe dosage to reduce acute cell toxicity. Chemistry ; Cell adhesion ; Cell ; Biophysics ; Transfection ; Focal adhesion ; Viability assay ; Cell biology ; Adhesion ; Nanotechnology ; Materials science ; Biochemistry ; Biology Nanoparticles: synthesis and applications ; Microplastics and Plastic Pollution ; Cellular Mechanics and Interactions
Authors: Benjamin Schneiderman
Source: Digital Collections of Colorado (Colorado State University) (article, 2019-12-31)
Field: Materials Science — General Materials Science

Solidification mechanisms of a multi-principal-component alloy for filler applications Multi-principal-component alloys (MPCAs) represent an emerging material class.These alloys have garnered substantial attention for their tendencies to retain solid solution crystal structures at high temperatures, and to potentially experience sluggish diffusion.To date, the study of MPCAs has been focused on their development as structural or refractory materials.However, the same proposed characteristics of MPCAs render them an attractive class for the advent of novel fillers and interlayers used for dissimilar or advanced metallurgical joining.To accelerate the development of MPCA fillers, a comprehensive down-selection approach was developed.This approach employed a three-part process, first targeting appropriate phase selection, then solidification temperature range, and finally assessing fillersubstrate interactions.Previous work has demonstrated the feasibility of an MPCA with the nominal composition Mn35Fe5Co20Ni20Cu20 as a filler for brazing Ni-base Alloy 600 at 1200C.Examining the MnFeCoNiCu system using the down-selection model revealed that further compositional optimization is possible to decrease the brazing temperature by approximately 50C.The solidification mechanism in Mn35Fe5Co20Ni20Cu20 filler was investigated using insitu synchrotron radiography and diffraction methods and postmortem characterizations.Diffraction data on laser-melted pure filler revealed that Fe-and Co-rich FCC dendrites emerge from the melt slightly before Mn-and Cu-rich FCC interdendritic material solidifies.Dendrites occupy approximately 30% of the filler volume at the termination of solidification, before coarsening upon cooling to a volume fraction above 50%.These compositions do not represent two phases in equilibrium, as the filler can be readily homogenized through heat treatment at 950C.Brazing experiments revealed similar dendritic solidification in columnar grains in joints with a fixed clearance.Joints where the clearance was not fixed displayed an equiaxed filler grain morphology with Cu and Mn concentrated at the centerline.Mn was found to diffuse into the Ni-base substrate nearly 100 times slower than its reported diffusion rate in a binary couple with Ni.Preliminary results from in-situ synchrotron experiments on a complete braze setup showed that substantial but incomplete solidification occurs during isothermal holding.Isothermal solidification is driven by element partitioning within the filler, rather than interdiffusion with the substrate. Component (thermodynamics) ; Filler (materials) ; Principal component analysis ; Alloy ; Materials science ; Metallurgy ; Composite material ; Computer science ; Thermodynamics ; Artificial intelligence ; Physics Material Properties and Applications ; Aluminum Alloy Microstructure Properties ; Additive Manufacturing Materials and Processes
Authors: Moilton R. Franco | Nattácia Rodrigues de Araújo Felipe Rocha | Warley Augusto Pereira | Nadine Pereira Merlo | Michelle M. Gomes | Patrisia O. Rodrigues | J Chickos | W Acree | J Marrero | R Gani | J Dyekjaer | S Jonsdottir | S Puri | W Welsh | C Kim | K Lee | K Hyun | H Park | I Kwack | H Lee | B Lee | M Goodarzi | T Chen | M Freitas | F Gharagheizi | M Gohar | M Vayeghan | L Zong | S Ramanathan | C Chen | M Keshavarz | H Pouretedal | R Alamdari | S Zakinejad | K Esmailpour | A Jain | S Yalkowsky | G Salehi | D Hesse | J Liebman | C Barton | R Dannenfelser | G Yang | N Carareto | M Costa | M Rolemberg | M Krhenbhl | A Meirelles | Y Sun | Z Li | C Xie | W Chen | C Zhang | J Van Miltenburg | G Van Den Berg | M Ramirez | C Mosselman | H Dekker | L Ventol | T Calvet | M Cuevas-Diarte | H Oonk | D Mondieig | Ph Negrier | L Ventola | H Gabrielov | K Ruzicka | D Kulikov | S Verevkin | A Heintz | J N'guimbi | H Kasehgari | I Mokbel
Source: International journal of advanced research in chemical sciences (article, 2019-01-01)
Field: Chemistry — Organic Chemistry

The Published Fusion Enthalpy and its Influence on Solubility Estimation for Alcohols This paper aims to compare two different methods of estimating enthalpy of fusion and identify the one which is closer to the already published value. The n-long chain alcohols such asn-octanol(C8), dodecanol(C12), tridecanol(C13), tetradecanol(C14), pentadecanol(C15), hexadecanol(C16), heptadecanol(C17), octadecanol(C18), nonadecanol(C19)and eicosanol(C20)were the systems used for testing the methods. The experimental or estimateddata was available in the literature, and comparisons enabled the determination of the relative deviations for the compounds studied. It was expected that the enthalpy of fusion could be well evaluated by using sublimation and vaporization enthalpy as well as with the use of liquid and solid enthalpies of formation for the compound. However, when the results were compared with the literature ones, it was found that there are problems with the data published (experimental or not) because of the high relative deviations presented. Then, the prediction of solid-liquid equilibrium (SLE)had errors due to the high inconsistencepresented by this thermophysical property specially for C14, C15, C16 and C18. Thefirst method, which used the liquid and solid enthalpy of formationcan be used without restrictions and the second one had a better estimative of fusion enthalpy justfor some of the alcohols tested. Solubility ; Estimation ; Enthalpy of fusion ; Enthalpy ; Fusion ; Thermodynamics ; Chemistry ; Organic chemistry ; Philosophy ; Engineering ; Physics ; Systems engineering Chemical Thermodynamics and Molecular Structure ; Crystallization and Solubility Studies ; Analytical Chemistry and Chromatography
Authors: Thomas Bonnal | Élodie Prud’homme | S. Tadier | Geneviève Foray
Source: Chemometrics and Intelligent Laboratory Systems (article, 2019-02-21)
Field: Chemistry — Analytical Chemistry

Infrared mapping of inorganic materials: a supervised method to select relevant spectra Hyperspectral imaging ; Computer science ; Outlier ; Data mining ; Process (computing) ; Residual ; Spectral line ; Set (abstract data type) ; Artificial intelligence ; Pattern recognition (psychology) ; Machine learning ; Database ; Remote sensing ; Algorithm ; Geology Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Advanced Chemical Sensor Technologies
Authors: Patchimaporn Udomkun | Bhundit Innawong | Wantakan Sopa
Source: Journal of Food Quality (article, 2019-07-10)
Field: Chemistry — Organic Chemistry

Can the Image Processing Technique Be Potentially Used to Evaluate Quality of Frying Oil? The objective of this study was to investigate the feasibility of a computer vision system (CVS) for assessing the contact angle of frying oil. The oil was used to fry carbohydrate- and protein-based foods for 40 h, and the oil was collected for measuring free fatty acids (FFA), peroxide value (PV), total polar materials (TPMs), and FOS reading (dielectric constant). The results showed that FFA linearly increased with frying time ( R 2 &gt; 0.95) while the polynomial correlation between TPMs and FOS reading as a result of time was observed ( R 2 &gt; 0.97). The contact angle obtained from CVS was highly correlated with all chemical qualities ( R 2 &gt; 0.94), except PV. In addition, the contact angle models could be used to adequately predict FFA, TPMs, and FOS reading of frying oil ( R 2 &gt; 0.91). This result suggested that the image processing technique through CVS could be an appropriate alternative to chemical analysis, especially for small- and medium-scale industrial frying. Peroxide value ; Contact angle ; Chemistry ; Food science ; Reading (process) ; Biological system ; Mathematics ; Materials science ; Composite material ; Biology Edible Oils Quality and Analysis ; Advanced Chemical Sensor Technologies ; Fermentation and Sensory Analysis
Authors: Y. F. Long | Amber Bassett | Karen A. Cichy | Addie Thompson | Daniel Morris
Source:  (preprint, 2019-06-01)
Field: Chemistry — Analytical Chemistry

Bean Split Ratio for Dry Bean Canning Quality and Variety Analysis Splits on canned beans appear in the process of preparation and canning. Researchers are studying how they are influenced by cooking environment and genotype. However, there is no existing method to automatically quantify or to characterize the severity of splits. To solve this, we propose two measures: the Bean Split Ratio (BSR) that quantifies the overall severity of splits, and the Bean Split Histogram (BSH) that characterizes the size distribution of splits. We create a pixel-wise segmentation method to automatically estimate these measures from images. We also present a bean dataset of recombinant inbred lines of two genotypes, use the BSR and BSH to assess canning quality, and explore heritability of these properties. Dry bean ; Histogram ; Segmentation ; Heritability ; Mathematics ; Statistics ; Computer science ; Artificial intelligence ; Agronomy ; Biology ; Image (mathematics) ; Cultivar ; Genetics Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Genetic Mapping and Diversity in Plants and Animals
Authors: Koffi Alexis | Respect Kouassi | Anoubilé Benié | Wacothon Karime Coulibaly | Affoué Bédé | Mamadou Guy- | Mamadou Guy-Richard Koné | Adenidji Ganiyou | Mamadou Guy-Richard | Kon | V Agrawal | R Sohgaura | P Khadikar | V Buha | D Rana | M Chhabria | K Chikhalia | B Mahajan | P Brahmkshatriya | N Shah | P Chattaraj | A Cedillo | R Parr | M Connolly | W Coulibaly | L Paquin | A Bni | Y.-A Bekro | E Durieux | L Meijer | R Le Guvel | A Corlu | J.-P Bazureau | I Csizmadia | R Enriz | L Eriksson | J Jaworska | A Worth | M Cronin | R Mcdowell | P Gramatica | E Esposito | A Hopfinger | J Madura | S Free | J Wilson | Z Ghanbari | M Housaindokht | M Izadyar | M Bozorgmehr | H Eshtiagh-Hosseini | A Bahrami | M Matin | M Khoshkholgh | A Golbraikh | A Tropsha | C Hansch | T Fujita | B Johnson | P Gill | J Pople | S Kamchonwongpaisan | R Quarrell | N Charoensetakul | R Ponsinet | T Vilaivan | J Vanichtanankul | B Tarnchompoo | W Sirawaraporn | G Lowe | Y Yuthavong | J Kapp | M Remko | P Schleyer | T Koopmans | B Mattioni | P Jurs | Alexis Koffi | Kouassi | O Ouattara | A Thomas Sopi | M Kone | .-R | K Bamba | Z Nahoss | R Donnelly | M Levy | W Palke | C Rcker | G Rcker | M Meringer | D Simon | E Sohn
Source: AUSTRALIAN JOURNAL OF BASIC AND APPLIED SCIENCES (article, 2019-01-01)
Field: Chemistry — Organic Chemistry

Predictive study of human colon (CaCo2) and pulmonary tumor lines (NCI-h727) of a series of bis- (5-arylidene-rhodanine-3-yl) diamine Cancer is a disease characterized by cell proliferation, or malignant tumor, abnormally important formed from mutation transformation or genetic instability of an initially normal cell. This disease is a major problem worldwide and is the leading cause of death in developed countries One of the most difficult problems to solve during cancer treatment is the invasion of cancer cells responsible for the spread of tumor cells in the body Despite several efforts in the treatment of cancer, this disease has become a big problem for society's health. The goal is to develop drugs with greater anticancer activity and less toxicity than current drugs The search for new drugs, offering broad prospects for evolution and eradication, remains a subject of interest for the scientific, academic and industrial world. In this context, the discovery of selective inhibitors vis-a-vis protein kinases, has become the key point for research of new therapeutic agents. Computational chemistry currently plays an important role in the rational design of drugs Quantitative Structure-Activity Relationship (QSAR) is one of the best methods used to design new therapeutic agents It makes it possible to correlate quantitatively through a mathematical model, the structure or the properties of the compounds with their biological activities. It is increasingly used to reduce the excessive number of experiments, sometimes long, expensive and the cost of drug production by pharmaceutical companies Rhodanine ; Diamine ; Chemistry ; Series (stratigraphy) ; Biology ; Biochemistry ; Organic chemistry Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity
Authors: Baskaran Krishnan | Rathi Muthaiyan Ahalliya | N. Nirmaladevi | Narayanasamy Kandasamay | Sudarmani Gayathri Nehru | Ashly George | Vinuchakravarthi Subaramanian
Source: Advance Pharmaceutical Journal (article, 2019-09-01)
Field: Chemistry — Analytical Chemistry

Phytochemical investigations of Tribulus terrestris and Solanum torvum by FT-IR analysis Medicinal plant research includes much more than the discovery of new drugs. This field has been expanded to also include diverse subjects as negotiation of power based on medicinal plant knowledge (Garro,1986). Plants generally contain both primary metabolites as well as secondary metabolites. The different phytoconstituents present in plants include anthraglycosides, arbutin, bitter drugs, flavonoids, alkaloids, saponins, coumarins, phenol carboxylic acids, terpenes and valepotriates. These phytoconstituents confer specific characteristics and properties of plants. Therefore, the analysis of these constituents would help in determining various biological activities of plants. Natural products, either as pure compounds or as standardized plant extracts, provide unlimited opportunities for new drug It is one of the most widely used methods to identify the chemical constituents and elucidate the structural compounds and has been used as a requisite method to identify medicines in pharmacopoeia of many countries. However, some adulterants come out in the medicinal market along with the high value medicinal materials. At present, the chromatography is the main tool used to identify the adulterants from the medicinal materials and extract products based on the chemical profile. It is well known that the medicinal materials comprise hundreds of components, and produce their curative effects through mutual effects of many ingredients, so the limited numbers of specific components cannot availably reflect the real qualities of the herbal Tribulus terrestris ; Phytochemical ; Biology ; Traditional medicine ; Botany ; Medicine Spectroscopy and Chemometric Analyses ; Phytochemical and Pharmacological Studies
Authors: Brunella Biscussi | María Alejandra Sequeira | Ana Paula Murray
Source:  (article, 2019-11-14)
Field: Chemistry — Organic Chemistry

Photochromic Azoderivatives for Acetylcholinesterase Inhibition We present microwave-assisted synthesis and in vitro acetylcholinesterase inhibition of di-PRLC4OAzo, a new azoderivative designed on the basis of aza-stilbene active compounds, already reported by the group. From the total series of azoderivatives synthetized, di-PRLC4OAzo showed the powerful in vitro enzymatic response for its (E) isomer (IC50: 1.08 µM) by Ellman’s assay, beside a stable photostationary state monitored by UV/Vis absorption spectroscopy, indicating it might be an efficient photo-responsible probe to remote control the activity of the enzyme. Acetylcholinesterase ; Photochromism ; Chemistry ; In vitro ; IC50 ; Enzyme ; Enzyme inhibition ; Absorption (acoustics) ; Combinatorial chemistry ; Biochemistry ; Stereochemistry ; Organic chemistry ; Materials science Carbohydrate Chemistry and Synthesis ; Photochromic and Fluorescence Chemistry ; Synthesis of Organic Compounds
Authors: Sean M. Collins | Demie Kepaptsoglou | Keith T. Butler | Louis Longley | Jingwei Hou | Thomas D. Bennett | Quentin M. Ramasse | Paul A. Midgley
Source: Microscopy and Microanalysis (article, 2019-08-01)
Field: Chemistry — Electrochemistry

Local Coordination in Metal-Organic Frameworks Probed in the Vibrational and Optical Regime by EELS Journal Article Local Coordination in Metal-Organic Frameworks Probed in the Vibrational and Optical Regime by EELS Get access Sean M Collins, Sean M Collins Department of Materials Science and Metallurgy, University of Cambridge, Cambridge, UK Corresponding author: smc204@cam.ac.uk Search for other works by this author on: Oxford Academic Google Scholar Demie M Kepaptsoglou, Demie M Kepaptsoglou SuperSTEM, Daresbury, UK and Department of Physics, University of York, York, UK Search for other works by this author on: Oxford Academic Google Scholar Keith Butler, Keith Butler ISIS Facility, Rutherford Appleton Laboratory, Harwell Oxford, Didcot, UK Search for other works by this author on: Oxford Academic Google Scholar Louis Longley, Louis Longley Department of Materials Science and Metallurgy, University of Cambridge, Cambridge, UK Search for other works by this author on: Oxford Academic Google Scholar Jingwei Hou, Jingwei Hou Department of Materials Science and Metallurgy, University of Cambridge, Cambridge, UK Search for other works by this author on: Oxford Academic Google Scholar Thomas D Bennett, Thomas D Bennett Department of Materials Science and Metallurgy, University of Cambridge, Cambridge, UK Search for other works by this author on: Oxford Academic Google Scholar Quentin Ramasse, Quentin Ramasse SuperSTEM, Daresbury, UK and School of Chemical and Process Engineering and School of Physics, University of Leeds, Leeds, UK Search for other works by this author on: Oxford Academic Google Scholar Paul Midgley Paul Midgley Department of Materials Science and Metallurgy, University of Cambridge, Cambridge, UK Search for other works by this author on: Oxford Academic Google Scholar Microscopy and Microanalysis, Volume 25, Issue S2, 1 August 2019, Pages 606–607, https://doi.org/10.1017/S1431927619003763 Published: 01 August 2019 Library science ; Art history ; Media studies ; Sociology ; History ; Computer science Electrochemical Analysis and Applications ; Electronic and Structural Properties of Oxides ; Electron and X-Ray Spectroscopy Techniques
Authors: Samridhi Thakral | Vikramjeet Singh
Source: Asian Journal of Pharmaceutical and Clinical Research (article, 2019-02-19)
Field: Chemistry — Organic Chemistry

BIOLOGICAL EVALUATION, QSAR AND MOLECULAR MODELING STUDIES OF 2,4-DICHLOROBENZOIC ACID DERIVATIVES AS ANTIMICROBIAL AGENTS Objective: The aim of this study was to evaluate 2,4-dichlorobenzoic acid derivatives as antimicrobial agents through in vitro, QSAR and molecular docking studies.&#x0D; Methods: The compounds were subjected to in vitro antimicrobial screening by test tube dilution method and the structural characteristics governing the antimicrobial potential were studied using QSAR methodology. These compounds were also screened for docking simulation to find out binding confirmation of reported compounds with PDB 1aj0 and 5fsa using AutoDock tools and discovery studio.&#x0D; Results: The antimicrobial evaluation data indicated that compounds 13 and 18 were found to be the most effective against all the bacterial strains and Aspergillus niger while compounds 1 and 14 exhibited more antifungal potential against Candida albicans. QSAR studies confirmed the role of molar refractivity and Balaban index (J) as controlling parameters for antimicrobial potential. Molecular modeling study revealed that compounds interact with the active site of PDB by hydrophobic, hydrogen bonding, and Van der Wall interactions.&#x0D; Conclusion: These test compounds were identified as potent candidates for the control of microbial strains tested, and structural relationship with activity may provide valuable information for further design and synthesis of compounds with antimicrobial potential. Quantitative structure–activity relationship ; Antimicrobial ; AutoDock ; Chemistry ; Docking (animal) ; Candida albicans ; Protein Data Bank (RCSB PDB) ; Stereochemistry ; Hydrogen bond ; Combinatorial chemistry ; Organic chemistry ; Biochemistry ; Biology ; Molecule ; Microbiology Synthesis and biological activity ; Computational Drug Discovery Methods ; Inorganic and Organometallic Chemistry