jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ravi Dutt Sharma | Jainendra Jain | Ratan Lal Khosa
Source: Journal of Applied Pharmaceutical Science (article, 2019-08-01)
Field: Chemistry — Organic Chemistry

Short chain linear and cyclic cationic peptide designed from cecropin B: Synthesis and anticancer activity In the present work, we have designed short chain -helical linear and cyclic peptide from cecropin B having same charge, hydrophobicity, and helicity. The designed compounds were synthesized by using solution phase method. Elucidation of structure of newly synthesized peptides was done by proton nuclear magnetic resonance, Carbon-13 nuclear magnetic resonance, Fourier-transform infrared spectroscopy, Fast atom bombardment mass spectrometry, and elemental analysis. Furthermore, the 3-[4,5-dimethylthiazol-2-yl]-2,5-diphenyltratrazolium bromide assay was performed for cytotoxicity of synthesized compounds against Dalton's lymphoma ascites (DLA), Ehrlich's ascites carcinoma (EAC), and Michigan Cancer Foundation-7 cell lines using 5-FU as a reference compound. Biological evaluation showed that short chain cyclicpeptides were more potent than linear peptides against EAC and DLA cell lines. Cecropin ; Cationic polymerization ; Peptide ; Cytotoxic T cell ; Stereochemistry ; Antibacterial peptide ; Chemistry ; Cyclic peptide ; Chain (unit) ; Combinatorial chemistry ; Biology ; Biochemistry ; Antibacterial activity ; Bacteria ; In vitro ; Physics ; Organic chemistry ; Genetics ; Antimicrobial peptides Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Biopolymer Synthesis and Applications
Authors: Martina Palomba | Francesca Mangiavacchi | Francesca Marini
Source: ARKIVOC (article, 2019-11-05)
Field: Chemistry — Inorganic Chemistry

Recent advances in selenium promoted or catalyzed electrophilic aminations of alkenes and alkynes In the last decades, synthetic methods for the construction of carbon-nitrogen bonds rapidly grew, due to the important applications of amino compounds in fine chemicals, biological and pharmaceutical sciences. The aminoselenylations of alkenes and alkynes are versatile reactions that usually occur with high regio-and stereo-control under mild reaction conditions. Linear and cyclic compounds can be prepared with wide functional and structural diversity using stoichiometric or catalytic amounts of electrophilic selenium reagents. This review collects recent advances in this attractive and fruitful research field. Chemistry ; Electrophile ; Selenium ; Catalysis ; Electrophilic addition ; Combinatorial chemistry ; Organic chemistry Asymmetric Hydrogenation and Catalysis ; Catalytic C–H Functionalization Methods ; Synthesis and Catalytic Reactions
Authors: Karunakar Baikadi | Anil Talakokkula | A. Venkat Narsaiah
Source: SynOpen (article, 2019-01-01)
Field: Chemistry — Organic Chemistry

Stereoselective Total Synthesis of Macrolide Sch-725674 and C-7-epi-Sch-725674 The stereoselective total synthesis of Sch-725674 in 14 ­linear synthetic steps with 10.3% overall yield is described. The synthesis started from commercially available starting materials, d-ribose and (R)-benzyl glycidol. The key reactions involved CBS reduction, Julia–­Kocienski olefination, Horner–Wadsworth–Emmons reaction, and ­Shiina macrolactonization. Stereoselectivity ; Glycidol ; Total synthesis ; Yield (engineering) ; Chemistry ; Stereochemistry ; Combinatorial chemistry ; Organic chemistry ; Catalysis ; Materials science Synthetic Organic Chemistry Methods ; Asymmetric Synthesis and Catalysis ; Advanced Synthetic Organic Chemistry
Authors: Yukari Katsura | Masaya Kumagai | Takushi Kodani | Mitsunori Kaneshige | Yuki Ando | Sakiko Gunji | Y. Imai | Hideyasu Ouchi | Kazuki Tobita | Kaoru Kimura | Koji Tsuda
Source: SHILAP Revista de lepidopterología (article, 2019-05-01)
Field: Materials Science — Materials Chemistry

Data-driven analysis of electron relaxation times in PbTe-type thermoelectric materials Data mining from published papers can generate large experimental datasets that have been overlooked in computational materials informatics. We developed an open web system Starrydata2 to accelerate a comprehensive digitization of data of materials from as-reported plot images in published papers, without sample selection based on performance. By plotting results obtained from our dataset on experimental thermoelectric properties of 434 samples of rock-salt-type (PbTe-type) thermoelectric materials, we revealed differences in electronic structure of parent compounds PbTe, PbSe, PbS, and SnTe from just experimental data. We observed that the calculated Seebeck coefficients were fairly consistent with experimental data for n-type PbTe but not for p-type PbTe, indicating possible modifications in its valence-band electronic structure. We evaluated the electron relaxation time τel from 207 reported samples of n-type PbTe by combining calculations and experimental data. We found that τel is not a constant but varies by at least two orders of magnitude. Achieving long τel was suggested to be critical in increasing the thermoelectric figure of merit ZT. Electron ; Thermoelectric effect ; Type (biology) ; Condensed matter physics ; Relaxation (psychology) ; Materials science ; Thermoelectric materials ; Physics ; Nuclear physics ; Thermodynamics ; Geology ; Psychology Machine Learning in Materials Science ; Advanced Thermoelectric Materials and Devices ; Neural Networks and Applications
Authors: Bahdışen Gezer | Utku Köse | Dmytro Zubov | Ömer Deperlioğlu | Pandian Vasant
Source: Wireless Networks (article, 2019-06-04)
Field: Materials Science — Biomaterials

Determining optimum carob powder adsorbtion for cleaning wastewater: intelligent optimization with electro-search algorithm Computer science ; Adsorption ; Wastewater ; Optimization algorithm ; Algorithm ; Process engineering ; Mathematical optimization ; Chemical engineering ; Pulp and paper industry ; Environmental science ; Chemistry ; Mathematics ; Organic chemistry ; Environmental engineering Advanced Cellulose Research Studies ; Polysaccharides Composition and Applications ; Extraction and Separation Processes
Authors: GULBANU BAISAROVA | R T Brzhanov | О. Г. Киквидзе | Valeriy Lakhno | Volodymyr Buriachok | Vitalii Chubaievskyi
Source: Borys Grinchenko Kyiv University Institutional repository (Borys Grinchenko Kyiv University) (article, 2019-01-01)
Field: Materials Science — Materials Chemistry

Computer simulation of large displacements of thermoelastic rods This paper presents the results of research, including elements of theoretical calculation, computer simulation and experimental study of displacements, internal force factors and temperature fields during plane deformation of rods. The temperature problem for a bar of rectangular cross section was studied. The differential equation of one-dimensional unsteady heat conduction is solved in the Mathcad system for boundary conditions of the first and third kind, including for non-stationary boundary conditions established experimentally. The results of numerical calculations in Mathcad are in good agreement with the results of the experiment. The maximum error is 17% at the end of heating at t =440 с. The coordinates of the reduced center of gravity with uneven temperature distribution are determined. It has been established that an increase in the temperature gradient affects the coordinates of the reduced center of gravity and, in fact, does not depend on the law of temperature change. The calculations were carried out in the Mathcad system. The simulation experiments carried out in the Mathcad system reduced the laboriousness of work by about 20% to study factors that influence internal stresses and temperature fields during plane deformation of rods. Thermoelastic damping ; Rod ; Work (physics) ; Thermal conduction ; Mechanics ; Deformation (meteorology) ; Temperature gradient ; Bar (unit) ; Boundary value problem ; Plane (geometry) ; Boundary (topology) ; Differential equation ; Physics ; Classical mechanics ; Geometry ; Mathematical analysis ; Thermal ; Mathematics ; Thermodynamics Structural mechanics and materials ; Engineering and Environmental Studies ; Industrial Engineering and Technologies
Authors: Grayson W. Marshall | Sally J. Marshall | Stephen C. Bayne
Source: Dental Materials (article, 2019-11-01)
Field: Materials Science — Materials Chemistry

The Academy of Dental Materials: Providing roots and wings Officer ; Service (business) ; Library science ; Management ; Science and engineering ; Engineering ethics ; Political science ; Public relations ; Medical education ; Engineering ; Medicine ; Law ; Computer science ; Business ; Marketing Machine Learning in Materials Science
Authors: Arif Caglar Konukcu | Jilei Zhang
Source: BioResources (article, 2019-04-05)
Field: Materials Science — Polymers and Plastics

Effects of full-size panel width on cutting yield of wood-based composites as upholstery furniture frame stocks In the competitive market, many furniture manufacturers are improving their process efficiency, eliminating unnecessary costs, and improving quality by using wood-based composite panels in frames. Currently, upholstery furniture frames are made by using over 70% wood-based composite panels, which causes material utilization to be the most important area of improvement. Many furniture manufacturers have realized that increased design and production efficiencies using wood-based panel products as their frame stocks combined with computer numerical control (CNC) technology is beneficial for the manufacturing process. However, manufacturers are continuously looking for alternatives to improve the bottom line of the manufacturing process, which includes optimization of the assumed panel width to maximize the cutting yield. In this case study, the effects of increasing the width of full-size wood-based composite panel products (1219-mm-wide × 2438-mm-long) on the cutting yield of parts for two upholstered frame models were investigated using computer simulation software with an optimization capacity. The results of the simulation indicated that increasing the width of the full-size wood-based composite panel products to 1371 mm and 1524 mm could yield better material cutting yields compared with the 1219-mm-wide panel products. Yield (engineering) ; Frame (networking) ; Composite number ; Materials science ; Process (computing) ; Process engineering ; Composite material ; Engineering ; Computer science ; Mechanical engineering Textile materials and evaluations ; Structural Analysis of Composite Materials ; Architecture and Computational Design
Authors: Agnieszka Kosoń-Schab | J. Smoczek | Janusz Szpytko
Source: Journal of KONES Powertrain and Transport (article, 2019-06-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Magnetic Memory Inspection of an Overhead Crane Girder – Experimental Verification Abstract The safety and efficiency of material handling systems involve periodical inspections and evaluation of transportation device technical conditions. That is particularly important in case of industrial cranes, since they are subjected to a large impact load and mechanical stresses acting on the crane's structure and equipment. The paper considers the possibility of a crane structure inspection using the metal magnetic memory (MMM) method. As an advanced non-destructive technique, this method can be employed for inspection of crane structure during operation, which leads to reduce the down time costs and increase the safety confidence in the monitoring process. The MMM technique is effective for early identification of the possible defect location and detecting the micro-damage in ferromagnetic structures through detecting the stress concentration areas. The basic principle of MMM method is the self-magnetic flux leakage signal that correlates with the degree of stress concentration. This method allows detecting early damage of ferromagnetic material through performing measurement in the earth magnetic field, without the use of a special magnetizing device. The paper presents the experimental results carried out on the double-girder overhead travelling crane with hoisting capacity 1000 kg. The influence of the load variation and duration time on the intensity of the self-magnetic flux leakage signal is analysed and discussed. Magnetic flux leakage ; Girder ; Overhead crane ; Overhead (engineering) ; Structural engineering ; Engineering ; Process (computing) ; SIGNAL (programming language) ; Magnetic field ; Leakage (economics) ; Magnetic flux ; Magnet ; Automotive engineering ; Computer science ; Mechanical engineering ; Electrical engineering Magnetic Properties and Applications ; Non-Destructive Testing Techniques ; Electromagnetic Effects on Materials
Authors: Ursula J. Williams
Source: Journal of Chemical Education (article, 2019-12-05)
Field: Chemistry — Physical and Theoretical Chemistry

Chemical Weapons Education in the Analytical Chemistry Curriculum: A Case-Based, Active-Learning Approach The Organisation for the Prohibition of Chemical Weapons (OPCW) has identified education and outreach as vital to global efforts that emphasize the responsible use of chemicals. To promote students’ exposure to broad-reaching applications of analytical chemistry, a chemical-weapons-themed project was implemented in an upper-level analytical chemistry course. In this project, students developed laboratory and data analysis skills needed to complete organic structure analysis, professionally communicated their data and conclusions, and considered chemical analysis in an applied context. This project grounds the topic of multiuse chemicals in a case-based, active-learning context. Context (archaeology) ; Outreach ; Curriculum ; Chemistry education ; Chemical warfare ; Chemistry ; Engineering ethics ; Engineering ; Pedagogy ; Psychology ; Political science ; Quality (philosophy) ; Epistemology Various Chemistry Research Topics ; Chemistry and Chemical Engineering ; Chemical Safety and Risk Management
Authors: Shiho Numanoi | Makiko Hashimoto | Sonoko Hashimoto | Katsunori Kazawa | Ryo Sakaguchi | Kota Miyata | Rino Iwakami | Takahiro Mitome | Shintaro Anju | Ryo Shinotsuka | Toru Oba
Source: Journal of Chemical Education (article, 2019-02-26)
Field: Chemistry — Physical and Theoretical Chemistry

Synthesis of Green Fluorescent Protein Chromophore Analogues for Interdisciplinary Learning for High School Students Interdisciplinary outreach activities with easy-to-implement experiments have been developed to enhance high school students’ interest in chemistry and their inquisitive minds with active learning strategies. The synthesis of a model chromophore of the green fluorescent protein was employed as a key motif. Students simply enjoyed observing changes in the substances as well as witnessing a variety of fluorescent emissions. They gradually realized the importance of molecular design in the understanding and development of chemistry, biology, physics, and medicine. Outreach ; Chromophore ; Chemistry ; Green fluorescent protein ; Mathematics education ; Fluorescence ; Nanotechnology ; Biochemistry ; Psychology ; Materials science ; Organic chemistry ; Physics ; Optics Various Chemistry Research Topics ; Synthesis and Reactions of Organic Compounds
Authors: Christina Lee | Nay Chi P. Naing | Daisy Herrera | Gerardo Aguirre | Brandon Rodriguez | Jared Ashcroft
Source: PubMed (article, 2019-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Light up My Life: An Active Learning Lab to Elucidate Conductive Properties of Electrolytes. Understanding molecular structure and its influence on chemical reactivity is a fundamental component in Chemistry curriculum. For example, acidic protons ionize, or ionic solids dissociate to form charge, inducing electrolyte properties depending on molecular structure. An active learning lab is designed to demonstrate connection between electrolyte behavior and structure of various molecules. Experiments are shared to show interdisciplinary aspect of electrolytes within biology and chemistry. Specifically, how biomolecules exhibit electrolyte behavior due to chemical composition. Electrolyte ; Biomolecule ; Chemistry ; Ionic bonding ; Molecule ; Chemical physics ; Nanotechnology ; Chemical engineering ; Materials science ; Ion ; Organic chemistry ; Physical chemistry ; Electrode Various Chemistry Research Topics ; Innovative Teaching Methods ; Science Education and Pedagogy
Authors: Mine Kaya | Shima Hajimirza
Source:  (article, 2019-08-18)
Field: Materials Science — Materials Chemistry

Using Bayesian Optimization With Knowledge Transfer for High Computational Cost Design: A Case Study in Photovoltaics Abstract Engineering design is usually an iterative procedure where many different configurations are tested to yield a desirable end performance. When the design objective can only be measured by costly operations such as experiments or cumbersome computer simulations, a thorough design procedure can be limited. The design problem in these cases is a high cost optimization problem. Meta model-based approaches (e.g. Bayesian optimization) and transfer optimization are methods that can be used to facilitate more efficient designs. Transfer optimization is a technique that enables using previous design knowledge instead of starting from scratch in a new task. In this work, we study a transfer optimization framework based on Bayesian optimization using Gaussian Processes. The similarity among the tasks is determined via a similarity metric. The framework is applied to a particular design problem of thin film solar cells. Planar multilayer solar cells with different sets of materials are optimized to obtain the best opto-electrical efficiency. Solar cells with amorphous silicon and organic absorber layers are studied and the results are presented. Bayesian optimization ; Computer science ; Metric (unit) ; Similarity (geometry) ; Mathematical optimization ; Optimization problem ; Photovoltaic system ; Organic solar cell ; Computer engineering ; Artificial intelligence ; Algorithm ; Engineering ; Mathematics Machine Learning in Materials Science ; Advanced Multi-Objective Optimization Algorithms
Authors: Daniel B. Fried | Pablo P. L. Tinio | Aaron A. Gubi | Jean P. Gaffney
Source: European Journal of Science and Mathematics Education (article, 2019-04-15)
Field: Chemistry — Physical and Theoretical Chemistry

Enhancing elementary science learning through organic chemistry modeling and visualization The scientists of the future will need to begin studying science in great depth, much earlier in life, in order to keep up with the accelerating pace of discovery and technological innovation. For this to be possible, engaging and child-friendly pedagogical approaches need to be developed that leverage the natural enthusiasm of young science learners, as many students lose interest in science well before they encounter the rich subject matter of high school and college. This study provides evidence that a specially-designed chemistry curriculum can allow students 8-11 years old to rapidly learn advanced material while motivating them. The curriculum adhered to a backward design strategy and utilized a visual approach to chemistry learning. It also featured extensive use of hand-held organic chemistry model building and computerized molecular modeling activities. The 5-session study involved 63 students from grades 3-5 from an economically disadvantaged urban school in New Jersey. Despite the technical nature of the program, student motivation for chemistry learning was high, and assessment results showed students’ high-level understanding of the material. Curriculum ; Science education ; Mathematics education ; Enthusiasm ; Chemistry ; Pace ; Chemistry education ; Disadvantaged ; Psychology ; Pedagogy Various Chemistry Research Topics ; Science Education and Pedagogy ; Problem and Project Based Learning
Authors: Po‐Chia Chen | Paweł Masiewicz | Kathryn Perez | Janosch Hennig
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2019-07-31)
Field: Materials Science — Materials Chemistry

Structure-based screening of binding affinities via small-angle X-ray scattering ABSTRACT Protein-protein and protein-ligand interactions can alter the scattering properties of participating molecules, and thus be quantified by solution small-angle X-ray scattering (SAXS). In such cases, scattering reveals structural details of the bound complex, number of species involved, and in principle strength of the interaction. However, determining binding affinities from SAXS-based titrations is not yet an established procedure with well-defined performance expectations. We thus used periplasmic binding proteins and in particular histidine-binding protein as a standard reference, then examined precision and accuracy of affinity prediction at multiple concentrations and exposure times. By analyzing several structural and comparative scattering metrics, we found that the volatility of ratio between titrated scattering curves and a common reference most reliably quantifies ligand-triggered changes. This ratio permits the determination of affinities at low signal-to-noise ratios and without pre-determining the complex scattering, demonstrating that SAXS-based ligand screening is a promising alternative biophysical method for drug discovery pipelines. SIGNIFICANCE Solution X-ray scattering can be used to screen a set of biomolecular interactions, which yields quantitative information on both structural changes and dissociation constants between binding partners. However, no common benchmarks yet exist for the application of SAXS within drug discovery workflows. Thus, investigations into its performance limitations are currently needed to make SAXS a reliable source for high-throughput screening. This study establishes a generalizable protocol based on protein-ligand interactions, and demonstrates its reproducibility across several beamline setups. In the simplest case, the micromolar binding affinities can be determined directly from measured intensities without knowledge of the molecular structure, with material consumption that is competitive with other biophysical screening techniques. Small-angle X-ray scattering ; Scattering ; Chemistry ; Affinities ; Ligand (biochemistry) ; Binding affinities ; Crystallography ; Drug discovery ; Chemical physics ; Physics ; Stereochemistry ; Biochemistry ; Optics ; Receptor Enzyme Structure and Function ; Protein Structure and Dynamics ; Protein purification and stability