jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Cristina Martínez-Hernández | Mariana del Carmen Aguilera‐Puga | Fabien Plisson
Source: ChemRxiv (preprint, 2023-01-25)
Field: Materials Science — Biomaterials

Deconstructing the potency and cell-line selectivity of membranolytic anticancer peptides Current cancer treatments damage healthy cells and tissues, causing short-term and long-term side effects. New treatments are desired that show greater selectivity toward cancer cells and evade the common mechanisms of multidrug resistance. Membranolytic anticancer peptides (mACPs) hold promise against cancer and multidrug resistance. The amphipathicity, hydrophobicity, and net charge of mACPs are all known to play a role in their respective interactions with cell membranes and the overall biological inhibition of cancer cells, but they are insufficient to explain their cell-line selectivity. To support the design of cell-line selective mACPs, we investigated the relationships that peptide features (amino acid composition, physicochemical properties, sequence motifs and sequence homology) could have with their potency and selectivity towards several healthy and cancer cell lines. Hydrophobicity, net charge and the presence of small and aliphatic residues influenced the potency and selectivity of mACPs across cancer cell lines in a cell-specific manner. Potency ; Cell culture ; Multiple drug resistance ; Cell ; Selectivity ; Cancer cell ; Biology ; Peptide ; Cytotoxicity ; Biochemistry ; In vitro ; Chemistry ; Cancer ; Genetics Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Antimicrobial Peptides and Activities
Authors: Anil Vishnu G. K. | Gayatri Gogoi | Midhun C. Kachappilly | Annapoorni Rangarajan | Hardik J. Pandya
Source: Journal of Biological Engineering (article, 2023-11-13)
Field: Chemistry — Physical and Theoretical Chemistry

Label-free multimodal electro-thermo-mechanical (ETM) phenotyping as a novel biomarker to differentiate between normal, benign, and cancerous breast biopsy tissues The work presents a novel strategy to characterize the multi-modal biophysical phenotype of breast biopsy tissues to aid in cancer diagnosis from small-sized tumour samples. The methodology envisions to supplement the existing technology gap in the analysis of breast tissue samples in the pathology laboratories to aid the diagnostic workflow. Biomarker ; Breast cancer ; Biopsy ; Biomedical engineering ; Medicine ; Pathology ; Computer science ; Biology ; Cancer ; Internal medicine thermodynamics and calorimetric analyses ; Thermography and Photoacoustic Techniques ; Cellular Mechanics and Interactions
Authors: Rajiv Khadka
Source: OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (article, 2023-01-19)
Field: Materials Science — Materials Chemistry

Mobile Hot Cell Digital Twin: End-of-life Management of Disused High Activity Radioactive Sources Sealed radioactive sources are utilized for a wide range of applications across nuclear facilities, universities, hospitals, and industry. When these sources reach the end of serviceable life, they become waste. As waste, this radioactive material then goes through a process of recapture and then transfer to long term storage. With the advancement of technology in conjunction with better accessibility of technology, industries are exploring the use of digital automation to enhance productivity, efficiency, and safety while minimizing operation and maintenance costs, health and environmental risks, and uncertainty in the project life cycles. One area for exploration is the use of a digital twin to help design a robust, versatile, and safe solution for recapturing spent sources. We believe this avenue can also provide further advantages in the operations aspect of end-of-life management of spent radioactive sources by reducing the deployment time, increasing operator safety, and reducing operation & maintenance cost. We present a novel digital twin framework for end-of-life management of disused high activity radioactive sources. We have designed and developed a framework that houses a digital twin for visualizing and monitoring the recapture process to inform the engineering and design of a new Mobile Hot Cell. Furthermore, we demonstrate the feasibility of the proposed framework by providing a prototypical implementation, supporting the Mobile Hot Cell and human-machine interface's virtual replication. Hot cell ; Environmental science ; Engineering ; Waste management Nuclear Materials and Properties ; Graphite, nuclear technology, radiation studies
Authors: Thierry Bastin | J. I. Martı́n
Source: arXiv (Cornell University) (preprint, 2023-07-12)
Field: Chemistry — Spectroscopy

Permutationally invariant processes in open multiqudit systems We establish the comprehensive theoretical framework for an exact description of the open system dynamics of permutationally invariant (PI) states in arbitrary $N$-qudit systems when this dynamics preserves the PI symmetry over time. Thanks to the powerful Schur-Weyl duality formalism, we unveil the internal links between the canonical time-local Lindblad-like master equation and the Markovian or non-Markovian dynamics of each permutationally-invariant degree of freedom (Schur subspaces). Our approach does not require one to compute the Schur transform as it operates directly within the restricted PI operator subspace of the Liouville space, whose dimension only scales polynomially with the number of qudits. We introduce the concept of $3ν$-symbol matrix, where $ν$ here denotes an integer partition, that proves to be very useful in this context. Orthonormal basis ; Subspace topology ; Invariant (physics) ; Formalism (music) ; Invariant subspace ; Operator (biology) ; Dimension (graph theory) ; Linear subspace ; Pure mathematics ; Algebra over a field ; Physics ; Mathematical physics ; Mathematics ; Mathematical analysis ; Quantum mechanics Molecular spectroscopy and chirality ; Random Matrices and Applications ; Spectroscopy and Quantum Chemical Studies
Authors: Sudaporn Wongwan | Nithima Kharomprat | Suporn Charumanee | Nantaka Khorana
Source: The Thai Journal of Pharmaceutical Sciences (article, 2023-10-01)
Field: Chemistry — Analytical Chemistry

A validated stability-indicatinghigh-performance liquidchromatography-photodiodearray method for the evaluationof extemporaneous compoundedformulations prepared from isoniazidsubstances and tablets Objectives: The objectives of the study are to develop and validate a stability-indicating method for evaluating the stability of extemporaneous oral liquid formulations containing 50 mg/mL isoniazid (INH) prepared from INH drug substances and INH tablets. Materials and Methods: The optimized high-performance liquid chromatography (HPLC) conditions included a C18 column (250 mm × 4.6 mm, 5 μm), a flow rate of 1 mL/min, a column temperature of 30°C, and a detection wavelength of 254 nm. The separations were performed using a gradient HPLC system, employing acetonitrile and water as the mobile phases. The method was validated according to ICH Q2(R1) guidelines. The validated method was applied to assess the INH concentration in extemporaneous oral liquid preparations stored under refrigerated conditions (4 ± 2°C) for duration of 180 days. Results: The optimized method enabled the simultaneous determination of INH and its degradation products in lactose-containing samples. The peak purity index of INH was 1.0000. The linearity assessment over a concentration range of 10–150 μg/mL yielded correlation coefficients (r) surpassing 0.999. Accuracy was observed within the range of 99.24%–100.53%, and the relative standard deviations for intra-day and inter-day precision remained below 1.0%. The investigated formulations contained >93% of the labeled amount of INH throughout the study period, indicating acceptable stability. In addition, no significant changes in pH or color were detected. It was also discovered that the examined commercially available INH tablets are lactose-free formulas. Conclusion: The study reveals that the use of INH substances and lactose-free tablets for oral liquid formulations results in a prolonged stability period than indicated by previous research. This study not only contributes to the validation of a reliable stability-indicating method but it also provides stability data for an extended shelf life of the extemporaneous INH oral liquids, which can improve patient convenience and consequently patient compliance. Isoniazid ; Photodiode ; Chromatography ; High-performance liquid chromatography ; Chemistry ; Materials science ; Medicine ; Optoelectronics Analytical Methods in Pharmaceuticals ; Computational Drug Discovery Methods ; Pharmaceutical Quality and Counterfeiting
Authors: Emel Ceyhun Sabır | Ertan Özgür
Source: Çukurova Üniversitesi Mühendislik Fakültesi Dergisi (article, 2023-07-27)
Field: Materials Science — Polymers and Plastics

Investigation of Performance Properties of Dyed and Raised Twill Woven PES/VIS Fabrics by Full Factorial and Taguchi Experiment Design Methods In this study, full factorial experimental design and Taguchi experimental design for the optimization of selected fabric quality parameters were examined comparatively with an experimental study. The aim of the study is to show that Taguchi Experimental Design can be used instead of Full Factorial Experimental Design, which is a classical experiment plan in textile engineering studies. In the experimental study developed in outerwear woven fabric dyeing-finishing enterprises; The woven fabric in three different twill forms, having the same blend, was dyed at three different rates and produced in three different raising conditions. The fabrics were woven 100 m in factory conditions and dyed and raised under the same conditions. The selected twill texture is 3/1, 2/1, 2/2, dyeing ratio, 1%, 3%, 5% and raising status-no raising, single passage raising, two passage raising (shearing process is included in all raising). Selected woven fabric performance tests were applied to the fabrics. In the study, 27 fabric samples were used for the Full Factorial Experiment Design and 9 fabric samples were used according to the Taguchi Experiment Design. The results of the performance tests obtained according to both experimental designs were compared. As a result, it has been shown with this study that 9 samples according to the Taguchi method can be used instead of 27 samples according to the full factorial experimental design for optimum results. Experimental design based on Taguchi Method can be used effectively with less experiments in experimental studies where production is very difficult and costly in the field of textile engineering. Taguchi methods ; Factorial experiment ; Design of experiments ; Raising (metalworking) ; Fractional factorial design ; Factorial ; Experimental research ; Dyeing ; Orthogonal array ; Engineering ; Engineering drawing ; Structural engineering ; Materials science ; Composite material ; Mechanical engineering ; Mathematics ; Statistics Textile materials and evaluations ; Dyeing and Modifying Textile Fibers ; Color Science and Applications
Authors: Lucas ZhongMing Hu | Tal Hirschhorn | Eugene F. Douglass | Diana Murray | Stephen J. Trudeau | Mikko Turunen | Sergey Pampou | Adina Grunn | Ron Realubit | Albert A. Antolín | Alexander L.E. Wang | Hai Li | Prem S. Subramaniam | Prabhjot S. Mundi | Charles Karan | Mariano J. Alvarez | Barry Honig | Brent R. Stockwell | Andrea Califano
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-10-10)
Field: Chemistry — Spectroscopy

Elucidating Compound Mechanism of Action and Polypharmacology with a Large-scale Perturbational Profile Compendium Drug Mechanism of Action (MoA) is generally represented as a small repertoire of tissue-independent, high-affinity binding targets. Yet, drug activity and polypharmacology are associated with a broad range of off-target and tissue-specific effector proteins. To address this challenge, we have generated a compendium of drug perturbation profiles for >700 oncology drugs in cell lines representing high-fidelity models of 23 aggressive tumor subtypes and developed an integrative computational framework for the proteome-wide assessment of drug-mediated, tissue-specific differential protein activity. This allows systematic, mechanism-based elucidation of tissue context-specific compound MoA and polypharmacology, including discovery and experimental validation of post-translationally-mediated inhibition of undruggable oncoproteins-such as MYC, CTNNB1, CENPF and UHRF1-as well as previously unknown inhibitors of MAPK, PI3K, and folate pathways, among others, as further suggested by protein structure analysis. This framework can help characterize the MoA of discovery compound libraries, thus supporting more systematic and quantitative approaches to precision oncology. Druggability ; Computational biology ; Drug discovery ; Proteome ; Drug ; Drug development ; Small molecule ; Biology ; Computer science ; Bioinformatics ; Pharmacology ; Genetics Advanced Proteomics Techniques and Applications ; Protein Degradation and Inhibitors ; Monoclonal and Polyclonal Antibodies Research
Authors: Abdul Rohman
Source: Journal of Oil Palm Research (article, 2023-09-08)
Field: Chemistry — Analytical Chemistry

THE PROGRESS OF AUTHENTICATION ANALYSIS OF FATS AND OILS USING VIBRATIONAL SPECTROSCOPY AND CHEMOMETRICS ANALYSIS: NARRATIVE REVIEW Food authenticity, including edible oils and fats (EOFs), is an interesting issue since unethical players try to adulterate high priced EOFs with lower priced oils to gain the economical profits.Vibrational spectroscopy (VS) is considered a fingerprinting analytical tool capable of differentiating authentic and unauthentic fats and oils.Combined with multivariate data analysis or chemometrics, VS has been reported as the common method used for the authentication of EOFs.Chemometrics has been defined as the science providing the extraction of chemical data to get the maximum information employing statistics and mathematical methods.VS of EOFs involved very large chemical data and therefore the use of chemometrics is a must.The main objective of this review was to highlight the employment of VS in combination with chemometrics for the authentication of EOFs.In order to achieve this purpose, a search strategy using databases of SCOPUS, PubMed and DOAJ along with several keywords was carried out.VS such as Fourier transform infrared (FTIR), near infrared (NIR), and Raman spectroscopy in conjunction with chemometrics offered the most reliable outcome for the authentication analysis of EOFs.In addition, the combination of VS and chemometrics is a rapid and reliable analytical method with minimum sample preparation.Among those techniques, FTIR and NIR spectroscopy combined with chemometrics offer a more effective and efficient technique for the authentication of EOFs. Chemometrics ; Narrative ; Spectroscopy ; Analytical Chemistry (journal) ; Chemistry ; Environmental chemistry ; Chromatography ; Art ; Literature ; Physics Spectroscopy and Chemometric Analyses
Authors: Qiang Zhang
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-01-19)
Field: Chemistry — Spectroscopy

Mzion enables deep and precise identification of peptides in data-dependent acquisition proteomics Abstract Sensitive and reliable identification of proteins and peptides pertains the basis of proteomics. We introduce Mzion, a new database search tool for data-dependent acquisition (DDA) proteomics. Our tool utilizes an intensity tally strategy and achieves generally a higher performance in terms of depth and precision across twenty datasets, ranging from large-scale to single-cell proteomics. Compared to several other search engines, Mzion matches on average 20% more peptide spectra at tryptic enzymatic specificity and 80% more at no enzymatic specificity from six large-scale, global datasets. Mzion also identifies more phosphopeptide spectra that can be explained by fewer proteins, demonstrated by six large-scale, local datasets corresponding to the global data. Our findings highlight the potential of Mzion for improving proteomic analysis and advancing our understanding of protein biology. Identification (biology) ; Proteomics ; Computational biology ; Computer science ; Data acquisition ; Data science ; Chemistry ; Biology ; Biochemistry Advanced Proteomics Techniques and Applications ; Glycosylation and Glycoproteins Research
Authors: Akhlis Rahman Sari Nurhidayat | Nur Akhlis Sarihidaya Laksana | Yurianto Yurianto
Source: Infotekmesin (article, 2023-01-09)
Field: Materials Science — Materials Chemistry

Peranan Parameter Quench dan Temper Pada Ketangguhan Carbon-Manganese Steel The use of material that is specified as armor steel has a high resistant value. The quenching and tempering process is done to improve the toughness of the material. The process uses a temperature of 900oC on the quenching process with water medium and tempering temperatures of 125oC and 175oC holding time for 30 minutes. The tests include the impact test to determine the increase in the material and fractography to determine the ductility of the material. There is a decrease in the value of the impact that occurs after the quenching process. The impact value is increasing due to the tampering impact of 32 J during the quenching process to 50 J. The fractography shows brittle fractures with ridges as a feature of brittle fractures. Rapid cooling rate processes in the quenching process cause cracks in the quenching specimens.&#x0D; Tempering ; Fractography ; Quenching (fluorescence) ; Materials science ; Brittleness ; Metallurgy ; Ductility (Earth science) ; Manganese ; Composite material ; Toughness ; Armour ; Ultimate tensile strength Material Selection and Properties ; Metal Forming Simulation Techniques ; Metallurgy and Material Forming
Authors: Sophia K. Stuber | Eva Schinnerer | Thomas G. Williams | M. Querejeta | Sharon E. Meidt | Éric Emsellem | Ashley T. Barnes | R. S. Klessen | Adam K. Leroy | Justus Neumann | Mattia C. Sormani | Frank Bigiel | Mélanie Chevance | Daniel A. Dale | Christopher M. Faesi | Simon C. O. Glover | Kathryn Grasha | J. M. Diederik Kruijssen | Daizhong Liu | Hsi-An Pan | J. Pety | Francesca Pinna | Toshiki Saito | A. Usero | Elizabeth J. Watkins
Source: arXiv (Cornell University) (preprint, 2023-05-26)
Field: Chemistry — Spectroscopy

The Gas Morphology of Nearby Star-Forming Galaxies The morphology of a galaxy stems from secular and environmental processes during its evolutionary history. Thus galaxy morphologies have been a long used tool to gain insights on galaxy evolution. We visually classify morphologies on cloud-scales based on the molecular gas distribution of a large sample of 79 nearby main-sequence galaxies, using 1'' resolution CO(2-1) ALMA observations taken as part of the PHANGS survey. To do so, we devise a morphology classification scheme for different types of bars, spiral arms (grand-design, flocculent, multi-arm and smooth), rings (central and non-central rings) similar to the well-established optical ones, and further introduce bar lane classes. In general, our cold gas based morphologies agree well with the ones based on stellar light. Both our bars as well as grand-design spiral arms are preferentially found at the higher mass end of our sample. Our gas-based classification indicates a potential for misidentification of unbarred galaxies in the optical when massive star formation is present. Central or nuclear rings are present in a third of the sample with a strong preferences for barred galaxies (59%). As stellar bars are present in 45$\pm$5% of our sample galaxies, we explore the utility of molecular gas as tracer of bar lane properties. We find that more curved bar lanes have a shorter radial extent in molecular gas and reside in galaxies with lower molecular to stellar mass ratios than those with straighter geometries. Galaxies display a wide range of CO morphology, and this work provides a catalogue of morphological features in a representative sample of nearby galaxies. Astrophysics ; Physics ; Galaxy ; Star formation ; Spiral galaxy ; Bar (unit) ; Astronomy ; Barred spiral galaxy ; Peculiar galaxy ; Lenticular galaxy ; Disc galaxy ; Stellar mass ; Elliptical galaxy Spectroscopy and Laser Applications ; Phase Equilibria and Thermodynamics ; Pharmacological Effects and Assays
Authors: Veri Akhmal Ramadhan Syah | Din Aswan Amran Ritonga | Yulfitra Yulfitra | Junaidi Junaidi
Source: Buletin Utama Teknik. (article, 2023-02-27)
Field: Materials Science — Materials Chemistry

MEKANISME PEMBENTUKAN CHIP PROSES PEMBUBUTAN KERING MENGGUNAKAN PAHAT PVD DAN CVD BERLAPIS Dalam studi pemesinan, sisa dari pemotongan yang dikerjakan dalam pemesinan disebut chip (geram), chip yang dihasilkan dari proses pemesinan memiliki bentuk dan ketebalan yang berbeda, bentuk chip yang dihasilkan pada proses pembubutan memiliki karakteristik yang sangat berkaitan dengan mode aus pahat. penting untuk mengenal mekanisme dasar yang mempengaruhi pembentukan chip untuk mengembangkan cutting tools (pahat potong) yang efisien. Penyelidikan pembentukan chip dimulai sekitar Perang Dunia II dengan peningkatan penggunaan mesin pemotong yang kuat dan lebih bertenaga, umumnya untuk pemotongan logam dengan munculnya pemotong baja kecepatan tinggi baru. Parameter pembubutan utama yaitu kecepatan potong, laju pemakanan, kedalaman potong ,geometri pahat dan bahan pahat memiliki pengaruh yang signifikan untuk mengontrol pembentukan chip.Benda kerja yang digunakan pada penelitian ini adalah Baja AISI 4340 (48 ± 1 HRC) dan pahat yang digunakan adalah pahat PVD dan CVD berlapis.Alat yang digunakan untuk mengukur ketebalan chip pada penelitian ini adalah software Micro Capture Plus.Pada proses pembubutan dilakukan 8 kondisi pemotongan menggunakan mesin bubut CNC.Pada hasil akhir penelitian pembubutan kering ini didapatkan variabel-variabel yang paling signifikan terhadap ketebalan chip adalah dengan kondisi pemotongan optimal yaitu V =180 m/min , vf =352,4 mm/min maka mendapatkan karakteristik ketebalan chip senilai a =0,934 mm. Materials science ; Chip ; Composite material ; Computer science Material Selection and Properties ; Engineering and Technology Innovations ; Arduino and IoT Applications
Authors: Denitsa Darzhanova | Ilona Iatcheva
Source: Energies (article, 2023-06-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Investigation of the Temperature Field Distribution in an EI Type Iron-Cored Coil Using 3D FEM Modeling at Different Load Conditions In this present paper, results for the temperature distribution in electromagnetic construction in the form of coil coupled with EI-type ferromagnetic core are presented. This construction is typical for small electric transformers (AC operation mode) or chokes—DC or AC operation mode. Investigation has been provided using 3D finite element method computer modeling at various load conditions to simulate power dissipation both in the coil and the core volumes. The results obtained were used to calculate overall thermal resistances toward ambient free air and the thermal resistance between the coil and the core. These results show the important role the thermal resistance between the coil and the core may play for both steady-state and transient device operation. Electromagnetic coil ; Finite element method ; Magnetic core ; Dissipation ; Thermal ; Transformer ; Overheating (electricity) ; Materials science ; Electrical engineering ; Mechanics ; Thermal resistance ; Engineering ; Voltage ; Structural engineering ; Heat transfer ; Physics ; Thermodynamics Magnetic Properties and Applications ; Power Transformer Diagnostics and Insulation ; High voltage insulation and dielectric phenomena