jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Gulsah Evyapan | Umit Luleyap | Gamze Comertpay | Gulsevinc Aksoy | H. Mahir Kaplan | Hale Oksuz | M. Bertan Yilmaz | Percin Pazarci
Source: Indian Journal of Experimental Biology (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Combination treatment with ornidazole and dacarbazine inhibits proliferation, cell migration and induces DNA damage in melanoma cells Metastatic cancers are responsible for 90% of cancer related deaths and melanoma is known as one of the deadliest cancers. Dacarbazine (DTIC) for metastatic melanoma has become an approved first-line treatment in routine clinical practice. However, response rates to single-drug therapy with dacarbazine are quite low. Therefore, combination drug therapy as a method of treatment that combines two or more therapeutic agents is the cornerstone of cancer therapy. Here, we examined the effects of the combination of ornidazole, a derivative of 5-nitroimidazole which is active against protozoa and anaerobic bacteria, and DTIC on melanoma cells to investigate novel advanced combination therapies for melanoma. Doses in this study are 0, 800 and 1200µg/mL for ornidazole, 0, 5, 25, 50, 100, 200, 300, 600, 1200μM/L for DTIC and 800µg/mL+100μM/L, 800µg/mL+200μM/L, 1200µg/mL+100μM/L, 1200µg/mL+200μM/L for ornidazole+DTIC combination. Treatment effect of ornidazole and DTIC as a single-agents and in combination on cell viability was investigated with crystal violet and MTT assays. As well as the effect of them on migration ability was assessed by wound healing assay, the effect of them on DNA damage induction was evaluated by comet assay in B16F10 melanoma cells in vitro. Our data showed that combination treatment with ornidazole and DTIC markedly inhibited cancer cell proliferation and migration. DNA damage was also significantly induced by this combination treatment. Our study showed that ornidazole/DTIC combination drug therapy has more effective therapeutic potential for melanoma compared to DTIC therapy alone. In conclusion, our findings suggest that combination therapy with ornidazole/ DTIC could serve as a new and valuable approach for melanoma treatment. Dacarbazine ; Melanoma ; Cancer research ; Cell growth ; Ornidazole ; DNA ; Cell ; DNA damage ; Chemistry ; Medicine ; Pharmacology ; Internal medicine ; Biochemistry Synthesis and biological activity ; Beetle Biology and Toxicology Studies ; bioluminescence and chemiluminescence research
Authors: Gagu Leoca Violeta
Source: Annals of Dunarea de Jos University of Galati Fascicle I Economics and Applied Informatics (article, 2024-08-30)
Field: Chemistry — Analytical Chemistry

Sensory Data Aggregation Using Fuzzy Sensory Analysis for Evaluation of the Quality of Cow Cheese Fortified with Spirulina Platensis A sensory evaluation method using the fuzzy method was proposed in this paper. The method applied to evaluate the sensory quality of the cow's cheese fortified with Spirulina platensis. Sensory analysis is an essential method for evaluating the quality of foods, including Spirulina platensis-fortified cottage cheese. It involves using the human senses (taste, smell, sight, touch) to evaluate and characterize the attributes of a food product. For the innovative food product cow's cheese with added Spirulina platensis, sensory analysis can provide valuable information on consumer acceptability and perception. Spirulina (dietary supplement) ; Sensory system ; Food science ; Sensory analysis ; Quality (philosophy) ; Biology ; Physics ; Neuroscience ; Ecology Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Meat and Animal Product Quality
Authors: Serge Dzo Mawuefa Afenyiveh | Assiongbon Adanlété Adjanoh | Tchilabalo Pakam | Yogoubé Goudo | Mohamadou Tchakpi | Akiza bidjagare | Katchegbélé Yawovi Kable | Bila Gnoate Yenteme
Source: Journal of materials physics and chemistry (article, 2024-03-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Magnetostatic Modeling and Thermal Losses Estimation in a Nickel-based Curie Wheel This article introduces a method to evaluate the magnetic interaction between permanent magnets and active materials, comprised of nickel pellets, within a Curie wheel. Additionally, an approach to estimate thermal losses is presented to control heat dissipation, thereby mitigating heat accumulation in the active material. Curie temperature ; Nickel ; Thermal ; Estimation ; Curie ; Materials science ; Mechanics ; Environmental science ; Physics ; Metallurgy ; Condensed matter physics ; Thermodynamics ; Ferromagnetism ; Engineering Magnetic Properties and Applications ; Characterization and Applications of Magnetic Nanoparticles ; Magnetic Field Sensors Techniques
Authors: Jinrong Xu | Zhenyu Zhang | Ping Cui
Source: npj Quantum Materials (article, 2024-12-19)
Field: Materials Science — Materials Chemistry

Coexistence and interplay of pseudomagnetism and flexoelectricity in few-layer rippled graphene The mechanical strain has been widely exploited as an effective knob to induce various intriguing phenomena in two-dimensional materials, notably the emergence of pseudomagnetism and flexoelectricity. Here, using tight-binding model calculations supplemented with selective crosschecks within first-principles theory, we present the first demonstration of coexisting pseudo magnetism and flexoelectricity in both rippled graphene monolayer and bilayer and further reveal the interplay of the strain-induced phenomena. For a rippled monolayer, lattice distortion induces the emergence of a synchronously modulated pseudomagnetic field, which in turn breaks the charge neutrality of the sublattices, as manifested by the concomitant presence of in-plane flexoelectricity. For a rippled bilayer, pseudomagnetism substantially enhances in some regions of the bottom layer and disappears in the corresponding regions of the top layer due to pronounced interlayer coupling, or vice versa, accompanied by simultaneous in-plane and out-of-plane polarizations with opposite directions. Collectively, these findings offer new opportunities for developing graphene-based multiferroic devices. Flexoelectricity ; Graphene ; Layer (electronics) ; Materials science ; Condensed matter physics ; Nanotechnology ; Physics ; Liquid crystal Nonlocal and gradient elasticity in micro/nano structures ; Graphene research and applications ; Advanced Materials and Mechanics
Authors: Andy Jiang | Henry F. Schaefer | Justin M. Turney
Source: ChemRxiv (preprint, 2024-12-23)
Field: Chemistry — Spectroscopy

Linear-Scaling Local Natural Orbital-based Full Triples Treatment in Coupled-Cluster Theory We present an efficient, asymptotically linear-scaling implementation of the canonically O(N^8) coupled-cluster method with singles, doubles, and full triples excitations (CCSDT) method. We apply the domain-based local pair natural orbital (DLPNO) approach for computing CCSDT amplitudes. Our method, called DLPNO-CCSDT, uses the converged coupled-cluster amplitudes from a preceding DLPNO-CCSD(T) computation as a starting point for the solution of the CCSDT equations in the local natural orbital basis. To simplify the working equations, we t1-dress our two-electron integrals and Fock matrices, allowing our equations to take on the form of CCDT. With appropriate parameters, our method can recover more than 99.99% of the total canonical CCSDT correlation energy. In addition, we demonstrate that our method consistently yields sub-kJ mol^-1 errors in relative energies when compared to canonical CCSDT, and, likewise, when computing the difference between CCSDT and CCSD(T). Finally, to highlight the low scaling of our algorithm, we present timings on linear alkanes (up to 30 carbons and 730 basis functions) and water clusters (up to 131 water molecules and 3144 basis functions). Cluster (spacecraft) ; Scaling ; Coupled cluster ; Linear scale ; Physics ; Mathematics ; Computer science ; Geometry ; Geography ; Quantum mechanics ; Molecule ; Geodesy Molecular spectroscopy and chirality ; Algebraic structures and combinatorial models ; X-ray Diffraction in Crystallography
Authors: Yi Sun
Source: ChemRxiv (preprint, 2024-04-21)
Field: Chemistry — Spectroscopy

Density Fitted Fragment Embedding – Principles and Applications We demonstrate how deterministic, stochastic and semistochastic density fitted fragment embedding can be constructed using both non-overlapping fragments and overlapping fragments to perform energy evaluations. We then implement the frameworks to first perform energy calculations on water clusters using a polarised 3-zeta basis set to demonstrate the observed scaling of the algorithms, which is $\mathcal{O}(N_{AO,\text{mol}}^{2.62})$ and stochastic algorithms can help to reduce the pre-factor. We then perform numerical structural optimisations on cyclic water and hydrogen fluoride clusters using the deterministic algorithm. The optimised structures' hydrogen bonding energies are then compared with results using the corresponding correlated all-electron solver, which is CCSD in this work. It turns out that if each interacting molecule is chosen as a fragment, d-BE1-DF-CCSD is able to recover almost all of the hydrogen bonding energy in both water and hydrogen fluoride clusters calculated using all-electron DF-CCSD. This work therefore provides foundations for the efficient generation and quality of fragment embedding energy data in large, weakly interacting systems. Fragment (logic) ; Embedding ; Computer science ; Mathematics ; Algorithm ; Artificial intelligence Mass Spectrometry Techniques and Applications
Authors: Yi Sun
Source: ChemRxiv (preprint, 2024-04-22)
Field: Chemistry — Spectroscopy

Density Fitted Fragment Embedding – Principles and Applications We demonstrate how deterministic, stochastic and semistochastic density fitted fragment embedding can be constructed using both non-overlapping fragments and overlapping fragments to perform energy evaluations. We then implement the frameworks to first perform energy calculations on water clusters using a polarised 3-zeta basis set to demonstrate the observed scaling of the algorithms, which is $\mathcal{O}(N_{AO,\text{mol}}^{2.62})$ and stochastic algorithms can help to reduce the pre-factor. We then perform numerical structural optimisations on cyclic water and hydrogen fluoride clusters using the deterministic algorithm. The optimised structures' hydrogen bonding energies are then compared with results using the corresponding correlated all-electron solver, which is CCSD in this work. It turns out that if each interacting molecule is chosen as a fragment, d-BE1-DF-CCSD is able to recover almost all of the hydrogen bonding energy in both water and hydrogen fluoride clusters calculated using all-electron DF-CCSD. This work therefore provides foundations for the efficient generation and quality of fragment embedding energy data in large, weakly interacting systems. Fragment (logic) ; Embedding ; Computer science ; Mathematics ; Algorithm ; Artificial intelligence Mass Spectrometry Techniques and Applications
Authors: Rabindra Basnet | Jin Hu
Source: arXiv (Cornell University) (preprint, 2024-07-31)
Field: Materials Science — Materials Chemistry

Understanding and Tuning Magnetism in van der Waals-type Metal Thiophosphates Over the past two decades, significant progress in two-dimensional (2D) materials has invigorated research in condensed matter and material physics in low dimensions. While traditionally studied in three-dimensional systems, magnetism has now been extended to the 2D realm. Recent breakthroughs in 2D magnetism have captured substantial interest from the scientific community, owing to the stable magnetic order achievable in atomically thin layers of the van der Waals (vdW)-type layered magnetic materials. These advances offer an exciting platform for investigating related phenomena in low dimensions and hold promise for spintronic applications. Consequently, vdW magnetic materials with tunable magnetism have attracted significant attention. Specifically, antiferromagnetic metal thiophosphates MPX3 (M = transition metal, P = phosphorus, X = chalcogen) have been investigated extensively. These materials exhibit long-range magnetic orders spanning from bulk to the 2D limit. The magnetism in MPX3 arises from localized moments associated with transition metal ions, making it tunable via substitutions and intercalations. In this review, we focus on such tuning by providing a comprehensive summary of various metal- and chalcogen-substitution and intercalation studies, along with the mechanism of magnetism modulation, and a perspective on the development of this emergent material family. Magnetism ; van der Waals force ; Type (biology) ; Metal ; Chemistry ; Materials science ; Condensed matter physics ; Physics ; Metallurgy ; Organic chemistry ; Geology ; Molecule 2D Materials and Applications ; Inorganic Chemistry and Materials ; Polyoxometalates: Synthesis and Applications
Authors: William E. Hackett | Deborah Chang | Luís Carvalho | Joseph Zaia
Source: Bioinformatics Advances (article, 2024-01-01)
Field: Chemistry — Spectroscopy

RAMZIS: a bioinformatic toolkit for rigorous assessment of the alterations to glycoprotein composition that occur during biological processes https://github.com/WillHackett22/RAMZIS. Glycoproteomics ; Computer science ; Glycosylation ; Similarity (geometry) ; Computational biology ; Data mining ; Glycoprotein ; Chemistry ; Artificial intelligence ; Biology ; Glycan ; Biochemistry Advanced Proteomics Techniques and Applications ; Glycosylation and Glycoproteins Research ; Machine Learning in Bioinformatics
Authors: С. В. Анахов | А. В. Матушкин | G.V. Kharina
Source:  (article, 2024-12-19)
Field: Materials Science — General Materials Science

ANALYSIS OF THE EFFICIENCY OF PLASMA AFTERBURNING FOR GASEOUS PRODUCTS OF HAZARDOUS WASTE PROCESSING These Conference Proceedings combine materials of the conferenceresearch papers and thesis reports of scientific workers.They examines tecnical and sociological issues of research issues.Some articles deal with theoretical and methodological approaches and principles of research questions of personality professionalization. Hazardous waste ; Waste management ; Plasma processing ; Plasma ; Process engineering ; Environmental science ; Engineering ; Physics Material Properties and Applications ; Engineering and Environmental Studies ; Surface Treatment and Coatings
Authors: M.I. Vagif | Michael Michail | V Belyaeva Irina | V.G. Galimat
Source:  (article, 2024-12-19)
Field: Chemistry — Spectroscopy

CLINICAL PROTEOMICS: NEW TECHNOLOGICAL PLATFORM FOR DIAGNOSTICS OF DIABETIC KIDNEY DISEASE Proteomics ; Disease ; Computer science ; Medicine ; Internal medicine ; Chemistry Advanced Proteomics Techniques and Applications
Authors: chuan Liu | Yanqiu Chen | Hao Lin | Peiyu Shi | Wenlin Wu | Quan-Wei Xiao | Qin Dai
Source: Research Square (preprint, 2024-03-15)
Field: Chemistry — Organic Chemistry

Two flavors in adulterated sesame oil: Discovery, Confirmation, and Content Regularity Study <title>Abstract</title> Gas chromatography-mass spectrometry (GC-MS) was utilized to identify the 5-(2-hydroxyethyl)-4-methylthiazole and γ-Nonanolactone in adulterated sesame oil. Liquid chromatography-tandem mass spectrometry (LC-MS/MS) was then employed for qualitative analysis of these flavors. A quantitative analysis method was successfully developed using methanol extraction and vanillin-D3 as an internal standard, with analyte recoveries ranging from 88.5–102.2% and relative standard deviations between 2.6% and 10.5% (n = 6). Subsequently, 31 batches of sesame oil from the market were tested, revealing that all samples contained the identified flavors within a relatively consistent range. However, some samples exhibited unusually high concentrations of these flavors, suggesting a potential risk of adulteration. Food science ; Sesame oil ; Mathematics ; Chemistry ; Horticulture ; Sesamum ; Biology Edible Oils Quality and Analysis ; Sesame and Sesamin Research ; Spectroscopy and Chemometric Analyses
Authors: Asato Seshita | Aichi Yamashita | Takeshi Fujita | Takayoshi Katase | Akira Miura | Yuki Nakahira | Chikako Moriyoshi | Yoshihiro Kuroiwa | Yoshikazu Mizuguchi
Source: arXiv (Cornell University) (preprint, 2024-04-01)
Field: Materials Science — Materials Chemistry

Stabilization and high thermoelectric performance of high-entropy-type cubic AgBi(S, Se, Te)2 As thermoelectric generators can convert waste heat into electricity, they play an important role in energy harvesting. The metal chalcogenide AgBiSe2 is one of the high-performance thermoelectric materials with low lattice thermal conductivity (klat), but it exhibits temperature-dependent crystal structural transitions from hexagonal to rhombohedral, and finally a cubic phase as the temperature rises. The high figure-of-merit ZT is obtained only for the high-temperature cubic phase. In this study, we utilized the high-entropy-alloy (HEA) concept for AgBiSe2 to stabilize the cubic phase throughout the entire temperature range with enhanced thermoelectric performance. We synthesized high-entropy-type AgBiSe2-2xSxTex bulk polycrystals and realized the stabilization of the cubic phase from room temperature to 800 K for x &gt; 0.6. The ultra-low klat at of 0.30 Wm^-1K^-1 and the high peak ZT 0.9 at around 750 K were realized for cubic AgBiSe2-2xSxTex without carrier tuning. In addition, the average ZT value of x = 0.6 and 0.7 for the temperature range of 360-750 K increased to 0.38 and 0.40, respectively, which are comparable to the highest previously reported values. Thermoelectric effect ; Materials science ; Condensed matter physics ; Thermodynamics ; Physics ; Mathematics Advanced Thermoelectric Materials and Devices ; Optical properties and cooling technologies in crystalline materials ; Chalcogenide Semiconductor Thin Films
Authors: Di Zhao
Source: Transactions on Materials Biotechnology and Life Sciences (article, 2024-03-24)
Field: Chemistry — Spectroscopy

Advancements in the Application of Proteogenomic in Assisting the Discovery of Novel Cancer Antigens Over 18.1 million patients worldwide affected by more than 100 different types of cancer. Cancer is one of the critical focuses of medical research today. Researchers have discovered numerous types of cancer, with many patients and a lack of effective unified treatment methods. Therefore, it is urgent to study the pathogenesis and treatment methods. Proteogenomic is an interdisciplinary field focusing on genomics, transcriptomics, and proteomics, which has shown significant effectiveness in tumor analysis and treatment development. Its comprehensive analysis capabilities can help scientists and physicians accurately discover, predict, and treat cancer. This article summarizes the relevant content of using proteogenomic in analyzing and treating various cancers in recent years. It explores the role of proteogenomic in assisting the discovery of new antigens for cancer immunotherapy. This review highlights the latest advancements in proteogenomic and its significant findings in cancer analysis and treatment, suggesting a promising future for its integration into clinical practice. Proteogenomics ; Computational biology ; Antigen ; Cancer ; Computer science ; Medicine ; Biology ; Immunology ; Internal medicine ; Genetics ; Genomics ; Genome ; Gene Advanced Proteomics Techniques and Applications ; Advanced Biosensing Techniques and Applications ; Cancer Research and Treatments
Authors: Andrei Tudor Durnescu | Sotero Pedro Romero Morón | C. König | Joerg R. Jinschek
Source: BIO Web of Conferences (article, 2024-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Automated Detection of Material Defects for High-throughput Electron Micrographs Analysis The scope of our developed approach is more comprehensive any currently available tool can offer.The aim of this development is to make defect analysis more transparent and reliable by providing a unifying platform. Electron micrographs ; Micrograph ; Throughput ; Materials science ; Nanotechnology ; Computer science ; Electron microscope ; Optics ; Scanning electron microscope ; Composite material ; Physics Electron and X-Ray Spectroscopy Techniques ; Advancements in Photolithography Techniques ; Machine Learning in Materials Science
Authors: Dário Grattapaglia | Wellington Bruno dos Santos Alves | Cleso Antônio Patto Pacheco
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2024-02-01)
Field: Chemistry — Inorganic Chemistry

High density linkage to physical mapping in a unique Tall x Dwarf Coconut ( <i>Cocos nucifera</i> L.) outbred F <sub>2</sub> uncovers a major QTL for flowering time colocalized with the <i>FLOWERING LOCUS T (FT)</i> Abstract Introduction The coconut tree crop ( Cocos nucifera L.) provides vital resources for millions of people worldwide. Coconut germplasm is largely classified into ‘Tall’ (Typica) and ‘Dwarf’ (Nana) types. While Tall coconuts are outcrossing, more productive, stress tolerant and late flowering, Dwarf coconut are inbred, flower early with a high rate of bunch emission. Precocity determines earlier production of a plantation and facilitates management and harvest. Methods We used a unique outbred F 2 population generated by intercrossing F 1 hybrids between Brazilian Green Dwarf from Jiqui (BGDJ) and West African Tall (WAT) cultivars. SNP markers fixed for alternative alleles in the two varieties, segregating in an F 2 configuration were used to build a high-density linkage map with ∼3,000 SNPs, anchored to the existing chromosome-level genome assemblies, and a QTL mapping analysis was carried out. Results The linkage map established the chromosomes numbering correspondence between the two reference genome versions and the relationship between recombination rate, physical distance and gene density in the coconut genomes. Leveraging the strong segregation for precocity inherited from the Dwarf cultivar in the F 2 , a major effect QTL with incomplete dominance was mapped for flowering time. FLOWERING LOCUS T ( FT ) gene homologs of coconut previously described as putatively involved in flowering time by alternative splice variant analysis, were colocalized within a ∼200kb window of the major effect QTL (LOD=11.86). Discussion Our work provides strong phenotype-based evidence for the role of the FT locus as the putative underlying functional variant for the flowering time difference between Dwarf and Tall coconuts. Major effect QTLs were also detected for developmental traits of the palm, plausibly suggesting pleiotropism of the FT locus for other precocity traits. Haplotypes of the two SNPs flanking the flowering time QTL inherited from the Dwarf parent BGDJ caused a reduction in the time to flower of around 400 days. These SNPs could be used for high throughput marker assisted selection of early flowering and higher productivity recombinant lines, providing innovative genetic material to the coconut industry. Cocos nucifera ; Linkage (software) ; Biology ; Quantitative trait locus ; Botany ; Horticulture ; Genetics ; Gene Coconut Research and Applications ; Advances in Cucurbitaceae Research ; Cocoa and Sweet Potato Agronomy
Authors: А.А. Середа | А.А. Суханова | Н.Л. Ертилецкая | Ю.А. Прокопчук
Source:  (article, 2024-09-17)
Field: Materials Science — Biomaterials

ВЛИЯНИЕ НЕЙТРАЛИЗУЮЩИХ АГЕНТОВ НА МОРФОЛОГИЮ ГРИБА RHIZOPUS ORYZAE F-814 И ПРОДУКЦИЮ МОЛОЧНОЙ КИСЛОТЫ Из-за присутствия как гидроксильной, так и карбоксильной групп молочная кислота может участвовать в самых разнообразных химических реакциях (этерификация, конденсационная полимеризация, гидратация и замещение), что обеспечивает ее огромный потенциал при использовании в качестве предшественника для целого ряда промышленных продуктов и изготовления потребительских товаров [1]. Rhizopus oryzae ; Computer science ; Food science ; Chemistry biodegradable polymer synthesis and properties ; Biopolymer Synthesis and Applications