jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Amandine Roux | Zaynab Alsalman | Tao Jiang | Jean‐Christophe Mulatier | Delphine Pitrat | Élise Dumont | François Riobé | Natacha Gillet | Éric Girard | Olivier Maury
Source: ChemRxiv (preprint, 2024-02-12)
Field: Materials Science — Materials Chemistry

Influence of chemical modifications of the crystallophore on protein nucleating properties and supramolecular interactions network. Crystallophores are lanthanide complexes that have demonstrated outstanding induction of crystallization for various proteins. This article explores the effect of tailored modifications of the crystallophore first generation and studies their impact on the nucleating properties, and protein crystal structures. Through high-throughput crystallization experiments and dataset analysis, we evaluated the effectiveness of these variants, in comparison to the first crystallophore generation G1. In particular, the V1 variant, featuring a propyl-3-ol pendant arm, demonstrated the ability to produce new crystallization conditions for the proteins tested (hen-egg white lysozyme, proteinase K and thaumatin). Structural analysis performed in the case of hen egg-white lysozyme along with Molecular Dynamics simulations, highlights V1's unique behavior, taking advantage of the flexibility of its propyl-3-ol arm to explore different protein surfaces and form versatile supramolecular interactions. Thaumatin ; Crystallization ; Lysozyme ; Supramolecular chemistry ; Protein crystallization ; Chemistry ; Flexibility (engineering) ; Nucleation ; Crystallography ; Materials science ; Crystal structure ; Biochemistry ; Organic chemistry Enzyme Structure and Function ; Protein Structure and Dynamics ; Computational Drug Discovery Methods
Authors: Łukasz Uram | Magdalena Twardowska | Żaneta Szymaszek | Maria Misiorek | Andrzej Łyskowski | Zuzanna Setkowicz | Zuzanna Rauk | Stanisław Wołowiec
Source: Molecules (article, 2024-09-10)
Field: Materials Science — Polymers and Plastics

The Importance of Biotinylation for the Suitability of Cationic and Neutral Fourth-Generation Polyamidoamine Dendrimers as Targeted Drug Carriers in the Therapy of Glioma and Liver Cancer In this study, we hypothesized that biotinylated and/or glycidol-flanked fourth-generation polyamidoamine (PAMAM G4) dendrimers could be a tool for efficient drug transport into glioma and liver cancer cells. For this purpose, native PAMAM (G4) dendrimers, biotinylated (G4B), glycidylated (G4gl), and biotinylated and glycidylated (G4Bgl), were synthesized, and their cytotoxicity, uptake, and accumulation in vitro and in vivo were studied in relation to the transport mediated by the sodium-dependent multivitamin transporter (SMVT). The studies showed that the human temozolomide-resistant glioma cell line (U-118 MG) and hepatocellular carcinoma cell line (HepG2) indicated a higher amount of SMVT than human HaCaT keratinocytes (HaCaTs) used as a model of normal cells. The G4gl and G4Bgl dendrimers were highly biocompatible in vitro (they did not affect proliferation and mitochondrial activity) against HaCaT and U-118 MG glioma cells and in vivo (against <i>Caenorhabditis elegans</i> and Wistar rats). The studied compounds penetrated efficiently into all studied cell lines, but inconsistently with the uptake pattern observed for biotin and disproportionately for the level of SMVT. G4Bgl was taken up and accumulated after 48 h to the highest degree in glioma U-118 MG cells, where it was distributed in the whole cell area, including the nuclei. It did not induce resistance symptoms in glioma cells, unlike HepG2 cells. Based on studies on Wistar rats, there are indications that it can also penetrate the blood-brain barrier and act in the central nervous system area. Therefore, it might be a promising candidate for a carrier of therapeutic agents in glioma therapy. In turn, visualization with a confocal microscope showed that biotinylated G4B penetrated efficiently into the body of <i>C. elegans,</i> and it may be a useful vehicle for drugs used in anthelmintic therapy. Biotinylation ; Dendrimer ; Drug ; Chemistry ; Pharmacology ; Cationic polymerization ; Cancer research ; Cancer therapy ; Cancer ; Biochemistry ; Medicine ; Internal medicine ; Organic chemistry Dendrimers and Hyperbranched Polymers ; Click Chemistry and Applications ; Chemical Synthesis and Analysis
Authors: Tarza Hasan Abdullah
Source: Mesopotamian Journal of Computer Science (article, 2024-11-03)
Field: Chemistry — Analytical Chemistry

Potato disease identification using transfer learning approaches Potato crop is one of the prominent consumed foods by human beings. When potato crops are infected by diseases it affects farmers negatively and to run in a loss. Therefore, early detection of the potato crop disease can play a vital role in minimizing the loss of the farmers. Nowadays, artificial intelligence technologies, more specifically deep learning techniques, provide solutions to many crops disease-related problems. However, training deep learning models requires a high computational power and huge amount of data as they are data hungry models. Also, designing a custom CNN models a difficult task and there are some variations to be considered. To avoid these difficulties, we adopted two pretrained models of DenseNet121 and VGG19 through transfer learning approaches. The achieved accuracy for DenseNet121 and VGG19 models are 82.6% and 98.56% respectively. DenseNet121 model obtained the average precision, sensitivity, and F1-score of 88.19%, 82.53, and 82.04%, respectively. Whereas VGG19 yields 98.39% of precision, 98.39% of sensitivity, and 97.26% of F1-score in ternary 3-class classification (early blight vs healthy vs late blight). Identification (biology) ; Transfer of learning ; Disease ; Computer science ; Artificial intelligence ; Medicine ; Biology ; Pathology ; Botany Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Smart Agriculture and AI
Authors: Sarva Mangala Praveena | K. Senthilnathan
Source: Research Square (preprint, 2024-02-21)
Field: Materials Science — Materials Chemistry

Performance Enhancement of Gold Coated D-shaped PCF Sensor using Monolayer MoS2 <title>Abstract</title> In this paper, we theoretically propose a surface plasmon resonance (SPR)-based D-shaped photonic crystal fiber (PCF) sensor with gold coating and an overlayer of molybdenum disulfide (MoS<sub>2</sub>) 2D material. We design the PCF sensor using the square lattice arrangement of airholes for sensing the analytes of refractive index ranging from 1.33 to 1.42, which includes most of the bio-samples. Further, we optimize the proposed sensor in terms of two different air hole radii, pitch distance, thickness of the gold layer, and 2D material. The details numerical results corroborate that the sensor exhibits a wavelength sensitivity of 20,200 nm/RIU without coating of MoS<sub>2</sub> layer. However, it does exhibit an enhanced wavelength sensitivity of 22,800 nm/RIU with a high spectral resolution of 4.38 × 10<sup>− 6</sup> RIU when a monolayer of MoS<sub>2</sub> is coated onto the gold layer. In addition to wavelength sensitivity, we also compute the amplitude sensitivity and is 752 RIU<sup>− 1</sup> with a resolution of 1.34×10<sup>− 6</sup> RIU. Besides, we carry out the tolerance studies to ensure the robustness of the proposed sensor. Finally, we also analyze the linearity of the sensor through the R<sup>2</sup> value and the same is 0.9688. Thus, the proposed D-shaped MoS<sub>2</sub> coated PCF sensor may find potential application in the detection of chemical and biological samples. Monolayer ; Materials science ; Nanotechnology ; Optoelectronics ; Composite material ; Business 2D Materials and Applications ; Perovskite Materials and Applications ; Plasmonic and Surface Plasmon Research
Authors: Pavel A. Galenko-Yaroshevsky | I. Yu. Torshin | А. Н. Громов | Ivan A. Reyer | О. А. Громова | Tereza R. Glechyan | Константин Ф. Суздалев | Andrey V. Zadorozhniy | A. V. Zelenskaya
Source: Research Results in Pharmacology (article, 2024-07-19)
Field: Chemistry — Organic Chemistry

Chemoproteomic analysis of the promising candidate molecule of the indole derivative with lab code SV-1010 and other non-steroidal anti-inflammatory drugs Introduction: For effective and safe pharmacotherapy of pain, it is important to evaluate the mechanisms and spectrum of action of non-steroidal anti-inflammatory drugs (NSAIDs), including their effect on the proteom, central effect, as well as pain relieving and anti-inflammatory effects. The aim of the study was to evaluate the complex of differences between the promising candidate-molecule of indole derivative SV-1010 and the well-known NSAIDs. Materials and Methods: Chemoproteomic moduling of pharmacological effects of SV-1010 and NSAID diclofenac, nimesulide and ketorolac on the rat proteom by means of topological analysis of chemographs. Results: The significant differences in the effects of the studied molecules were found for 820 proteins of the rat proteom. SV-1010, to a lesser degree than the other molecules, can inhibit dopamine D1- and D2-type receptors and, at the same time, stimulate the release of dopamine in the neostriatum (EC50 = 27 nM). SV-1010, to a greater extent than the other molecules, can inhibit the GABA conveyor (EC50 = 65 nM) and the NMDA receptors Grin1/Grin2b (IC50 175 nM). SV-1010 can activate Cannabinoid CB2 receptors, inhibit enzymes of leukotriene biosynthesis, CC receptors of pro-inflammatory chemokines and leukotrienes. Conclusion: The chemoreactomic and chemoproteomic profiling of SV-1010 indicated its potential central effect through dopaminergic and GABA-neurotransmission and additional anti-inflammatory mechanisms, which can help increase pain-relieving effects. Indole test ; Derivative (finance) ; Code (set theory) ; Computational biology ; Computer science ; Programming language ; Chemistry ; Combinatorial chemistry ; Stereochemistry ; Biology ; Business ; Set (abstract data type) Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity ; Synthesis and Reactions of Organic Compounds
Authors: Rajeev Ranjan
Source: Journal of Engineering Science and Technology Review (article, 2024-02-01)
Field: Materials Science — Materials Chemistry

An Overview on Enhancing Materials’ Tribological and Mechanical Characteristics by Using Gas Metal Arc Weld Hardfacing Due to outstanding mechanical characteristics and corrosion resistance, gas metal arc weld (GMAW) hardfacing is popular in both industry and research domains and also contributes to extending the life of machine components in the manufacturing sector.It is described as a method for creating a thick coating on structural materials with relatively poor qualities and a low cost, referred to as substrate materials, to get the required surface attributes by utilising welding procedures.The weld hardfacing assists in two crucial ways in the improvement of material characteristics: first, it improves features of the material that depend on the surface, such as corrosion and wear resistance.Second, characteristics like toughness, durability, and others that rely on the mass.Numerous sectors, including chemical, mining, power plants, and many more, may benefit from it.This article reviews several studies that have been done so far on various substrates to improve the microstructure, prevent corrosion, and improve mechanical characteristics in the context of gas metal arc weld hardfacing.The findings of this work will be helpful to current and future researchers as well as to other industries utilising weld hardfacing techniques. Hardfacing ; Materials science ; Metallurgy ; Welding ; Tribology ; Gas metal arc welding ; Arc (geometry) ; Arc welding ; Composite material ; Mechanical engineering ; Engineering Metal Alloys Wear and Properties ; High Entropy Alloys Studies ; Additive Manufacturing Materials and Processes
Authors: Christos Gioldasis | Απόστολος Γκάμας | Costas Vlahos
Source: Preprints.org (preprint, 2024-03-20)
Field: Chemistry — Organic Chemistry

Impact of Copolymer Architecture on Demicellization and Cargo Release via Head-to-Tail Depolymerization of Hydrophobic Moieties Motivated by experimental success in designing linear amphiphilic copolymers with selective demicellization capabilities through head-to-tail depolymerization triggered by specific stimuli, we advanced the design paradigm by increasing the number of triggering groups on the copolymer chain through architectural modifications. Utilizing molecular dynamics simulations, we explored the demicellization and cargo release dynamics of linear and miktoarm copolymers, featuring one, two and three hydrophobic block or branches, each capable for head-to-tail depolymerization. Our findings revealed that, under stoichiometric trigger molecule concentrations, miktoarms with three branches exhibited consistently faster depolymerization rates than those with two branches and linear copolymers. Conversely, at constant trigger molecule concentrations, the depolymerization rates of copolymers exhibited more complex behavior influenced by two opposing factors: the excess of trigger molecules, which increased with a decrease in the number of hydrophobic branches or blocks, and simultaneous head-to-tail depolymerization, which intensified with an increasing number of branches. Our study elucidates the intricate interplay between copolymer architecture, trigger molecule concentrations, and depolymerization dynamics, providing valuable insights for the rational design of amphiphilic copolymers with tunable demicellization and cargo release properties. Depolymerization ; Copolymer ; Architecture ; Polymer chemistry ; Polymer science ; Head (geology) ; Chemistry ; Materials science ; Polymer ; Organic chemistry ; Geology ; Art Advanced Polymer Synthesis and Characterization ; Polymer Nanocomposites and Properties ; Surface Modification and Superhydrophobicity
Authors: Hirotaka Okabe | M. Hiraishi | A. Koda | Yoshitaka Matsushita | Takeo Ohsawa | Naoki Ohashi | R. Kadono
Source: Physical Review Materials (article, 2024-02-13)
Field: Materials Science — Polymers and Plastics

Nanoscale dynamics of hydrogen in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>VO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math> studied by <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>μ</mml:mi><mml:mi>SR</mml:mi></mml:mrow></mml:math> Hydrogen dynamics in the nanoscale region of <a:math xmlns:a="http://www.w3.org/1998/Math/MathML"><a:msub><a:mi>VO</a:mi><a:mn>2</a:mn></a:msub></a:math> was investigated by muon spin rotation/relaxation (<b:math xmlns:b="http://www.w3.org/1998/Math/MathML"><b:mrow><b:mi>μ</b:mi><b:mi>SR</b:mi></b:mrow></b:math>) technique. Positively charged muon acts as a light radioisotope of protons and can be used as a probe to explore the inside of materials from an atomic perspective. By analyzing the muon hopping rate and the spatial distribution of the <c:math xmlns:c="http://www.w3.org/1998/Math/MathML"><c:mmultiscripts><c:mi mathvariant="normal">V</c:mi><c:mprescripts/><c:none/><c:mn>51</c:mn></c:mmultiscripts></c:math> nuclear magnetic moments, we have identified two types of diffusion paths in <e:math xmlns:e="http://www.w3.org/1998/Math/MathML"><e:msub><e:mi>VO</e:mi><e:mn>2</e:mn></e:msub></e:math> (via oxygen-muon bonds or defects) and the potential of a high diffusion coefficient in the <f:math xmlns:f="http://www.w3.org/1998/Math/MathML"><f:mrow><f:msup><f:mn>10</f:mn><f:mrow><f:mo>−</f:mo><f:mn>10</f:mn></f:mrow></f:msup><f:mspace width="4pt"/><f:msup><f:mrow><f:mi>cm</f:mi></f:mrow><f:mn>2</f:mn></f:msup><f:mo>/</f:mo><f:mi mathvariant="normal">s</f:mi></f:mrow></f:math> range at ambient temperature. Our results provide valuable information for developing hydrogen-driven <i:math xmlns:i="http://www.w3.org/1998/Math/MathML"><i:msub><i:mi>VO</i:mi><i:mn>2</i:mn></i:msub></i:math>-related electronic devices. Published by the American Physical Society 2024 Materials science Transition Metal Oxide Nanomaterials ; Catalysis and Oxidation Reactions ; Luminescence Properties of Advanced Materials
Authors: Faris M. AL‐Oqla | Mohammed T. Hayajneh
Source: Heliyon (article, 2024-09-01)
Field: Materials Science — Polymers and Plastics

Influential reinforcement parameters, elemental mapping, topological analysis and mechanical performance of lignocellulosic date palm/epoxy composites for improved sustainable materials The value of biomaterials for green products has begun to develop more ecofriendly and renewable sustainable materials for a better circular economy and to reduce carbon footprints. This work presents integrated investigations of the lignocellulosic date palm/epoxy composites at various reinforcement condition parameters for sustainable structural materials where elemental mapping, topological analysis, and mechanical performance have been performed. Mapping energy dispersive X-ray spectroscopy was utilized to assess the composite composition properly. Elemental mapping and a scanning electron microscope were employed to evaluate the chemical composition of the composites. The mechanical performance of the produced composites was also explored in terms of ultimate tensile strength, tensile modulus, elongation at break, and impact energy properties. The effects of fiber loading, fiber length, and fiber width (as long fiber, short fiber, and long-thin fiber) were investigated for the date palm fiber/epoxy composites. Results have revealed that the composite behavior was affected by several influential reinforcement parameters. The energy dispersive X-ray spectroscopy maps by C-K, O-K, Si-K, K-K, and Ca-K demonstrated that the composites contain mainly carbon, silicon, and oxygen. It was evident that the modulus of elasticity property of short fiber composites exhibits an increasing trend with higher fiber content, even at 35 wt%. Moreover, the enhancement of tensile strength for the short fiber size composites reached 72.5 %. However, such tensile strength of thin fiber size/epoxy composites achieved 135.7 % at 25 wt% indicating superior development of this mechanical property. The long date palm fiber composites demonstrated the best value of modulus of elasticity and the maximum impact energy of 15.3 kJ/m<sup>2</sup> attained at 25 wt%, which is about 112.5 % enhancement. Scan electron microscope was capable of confirming that broken fibers were not separated from the matrix indicating the good adhesion between the fiber and the matrix that supports their good mechanical performance. Epoxy ; Composite material ; Materials science ; Reinforcement Natural Fiber Reinforced Composites ; Nanocomposite Films for Food Packaging ; Textile materials and evaluations
Authors: Siqi Liang | Faming Liang
Source: Statistics and Its Interface (article, 2024-01-01)
Field: Chemistry — Analytical Chemistry

A double regression method for graphical modeling of high-dimensional nonlinear and non-Gaussian data Graphical models have long been studied in statistics as a tool for inferring conditional independence relationships among a large set of random variables. The most existing works in graphical modeling focus on the cases that the data are Gaussian or mixed and the variables are linearly dependent. In this paper, we propose a double regression method for learning graphical models under the high-dimensional nonlinear and non-Gaussian setting, and prove that the proposed method is consistent under mild conditions. The proposed method works by performing a series of nonparametric conditional independence tests. The conditioning set of each test is reduced via a double regression procedure where a model-free sure independence screening procedure or a sparse deep neural network can be employed. The numerical results indicate that the proposed method works well for high-dimensional nonlinear and non-Gaussian data. Mathematics ; Statistics ; Regression ; Graphical model ; Nonlinear regression ; High dimensional ; Gaussian ; Regression analysis ; Computer science ; Data mining ; Pattern recognition (psychology) ; Econometrics ; Artificial intelligence ; Physics Spectroscopy and Chemometric Analyses
Authors: Sathi Das | Jean‐Claude Tinguely | Sybil Obuobi | Nataša Škalko‐Basnet | Kanchan Saxena | Balpreet Singh Ahluwalia | Dalip Singh Mehta
Source: Biomedical Optics Express (article, 2024-02-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Plasmonic nano-bowls for monitoring intra-membrane changes in liposomes, and DNA-based nanocarriers in suspension Programmable nanoscale carriers, such as liposomes and DNA, are readily being explored for personalized medicine or disease prediction and diagnostics. The characterization of these nanocarriers is limited and challenging due to their complex chemical composition. Here, we demonstrate the utilization of surface-enhanced Raman spectroscopy (SERS), which provides a unique molecular fingerprint of the analytes while reducing the detection limit. In this paper, we utilize a silver coated nano-bowl shaped polydimethylsiloxane (PDMS) SERS substrate. The utilization of nano-bowl surface topology enabled the passive trapping of particles by reducing mobility, which results in reproducible SERS signal enhancement. The biological nanoparticles' dwell time in the nano-trap was in the order of minutes, thus allowing SERS spectra to remain in their natural aqueous medium without the need for drying. First, the geometry of the nano-traps was designed considering nanosized bioparticles of 50-150 nm diameter. Further, the systematic investigation of maximum SERS activity was performed using rhodamine 6 G as a probe molecule. The potential of the optimized SERS nano-bowl is shown through distinct spectral features following surface- (polyethylene glycol) and bilayer- (cholesterol) modification of empty liposomes of around 140 nm diameter. Apart from liposomes, the characterization of the highly crosslinked DNA specimens of only 60 nm in diameter was performed. The modification of DNA gel by liposome coating exhibited unique signatures for nitrogenous bases, sugar, and phosphate groups. Further, the unique sensitivity of the proposed SERS substrate displayed distinct spectral signatures for DNA micelles and drug-loaded DNA micelles, carrying valuable information to monitor drug release. In conclusion, the findings of the spectral signatures of a wide range of molecular complexes and chemical morphology of intra-membranes in their natural state highlight the possibilities of using SERS as a sensitive and instantaneous characterization alternative. Materials science ; Nanocarriers ; Nanotechnology ; Liposome ; Surface-enhanced Raman spectroscopy ; Colloidal gold ; Nanoparticle ; Raman spectroscopy ; Raman scattering ; Optics Gold and Silver Nanoparticles Synthesis and Applications ; Protein Interaction Studies and Fluorescence Analysis ; Advanced biosensing and bioanalysis techniques