jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hiroshi Inami | Jun‐ichi Shishikura | Tomoyuki Yasunaga | Masaaki Hirano | Takenori Kimura | Hiroshi Yamashita | K Ohno | Shuichi Sakamoto
Source: Chemical and Pharmaceutical Bulletin (article, 2019-06-30)
Field: Chemistry — Organic Chemistry

Synthesis and Pharmacological Evaluation of 3-[(4-Oxo-4&lt;i&gt;H&lt;/i&gt;-pyrido[3,2-&lt;i&gt;e&lt;/i&gt;][1,3]thiazin-2-yl)(phenyl)amino]propanenitrile Derivatives as Orally Active AMPA Receptor Antagonists In our search for novel orally active α-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid (AMPA) receptor antagonists, we found that conversion of an allyl group in the lead compound 2-[allyl(4-methylphenyl)amino]-4H-pyrido[3,2-e][1,3]thiazin-4-one (4) to a 2-cyanoethyl group significantly increased inhibitory activity against AMPA receptor-mediated kainate-induced toxicity in rat hippocampal cultures. Here, we synthesized 10 analogs bearing a 2-cyanoethyl group and administered them to mice to evaluate their anticonvulsant activity in maximal electroshock (MES)- and pentylenetetrazol (PTZ)-induced seizure tests, and their effects on motor coordination in a rotarod test. 3-{(4-Oxo-4H-pyrido[3,2-e][1,3]thiazin-2-yl)[4-(trifluoromethoxy)phenyl]amino}propanenitrile (25) and 3-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)(4-oxo-4H-pyrido[3,2-e][1,3]thiazin-2-yl)amino]propanenitrile (27) exhibited potent anticonvulsant activity in both seizure tests and induced minor motor disturbances as indicated in the rotarod test. The protective index values of 25 and 27 for MES-induced seizures (10.7 and 12.0, respectively) and PTZ-induced seizures (6.0 and 5.6, respectively) were considerably higher compared with those of YM928 (5) and talampanel (1). Chemistry ; Pentylenetetrazol ; Anticonvulsant ; AMPA receptor ; Stereochemistry ; Pharmacology ; Kainate receptor ; Receptor ; Glutamate receptor ; Epilepsy ; Biochemistry Coordination Chemistry and Organometallics ; Phenothiazines and Benzothiazines Synthesis and Activities ; Synthesis and Reactivity of Heterocycles
Authors: Sandra Hernández-Ibáñez | Olga Soares do Rêgo Barros | Alejandro Lahosa | M. García-Muñoz | Meriem Benlahrech | Cherif Behloul | Francisco Foubelo | Miguel Yus
Source: Tetrahedron (article, 2019-12-04)
Field: Chemistry — Organic Chemistry

Stereoselective synthesis of 5-(1-aminoalkyl)-2-pyrrolidones and 1,7-diazaspiro[4.5]decane-2,8-diones from chiral N-tert-butanesulfinyl imines and ethyl 4-nitrobutanoate Chemistry ; Stereoselectivity ; Epimer ; Decane ; Nitro ; Ethyl acrylate ; Amine gas treating ; Acrylate ; Organic chemistry ; Stereochemistry ; Medicinal chemistry ; Catalysis ; Alkyl Synthesis and Catalytic Reactions ; Synthesis of β-Lactam Compounds ; Asymmetric Synthesis and Catalysis
Authors: Eric B. Isaacs | Chris Wolverton
Source: Physical Review X (article, 2019-05-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Materials Informatics Approach to the Identification of One-Band Correlated Materials Analogous to the Cuprates A deep search of a large materials database turns up 14 strongly correlated materials with electronic properties similar to cuprates, a key step toward the design and discovery of compounds with exotic behaviors such as superconductivity. Materials informatics ; Cuprate ; Identification (biology) ; Electronic materials ; Key (lock) ; Informatics Iron-based superconductors research ; Machine Learning in Materials Science ; Inorganic Fluorides and Related Compounds
Authors: Bünyamin Aygün
Source: Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi (article, 2019-12-24)
Field: Materials Science — Materials Chemistry

Epoxy Based Metal And Metal Oxide Doped New Composite Neutron And Gamma Radiation Moderator Material In this study, five different composite shield materials were developed and produced. Epoxy resin based different proportions, materials such as [chromium oxide (Cr2O3), lithium florür (LiF), nickel oxide (NiO), bismuth oxide (Bi2O3), manganese oxide (MnO), copper oxide (CuO), titanium oxide (TiO2), cobalt oxide (CoO), gadolinium oxide (Gd2O3), selit (CaWO4), iron oxide (Fe2O3), lead oxide (PbO)] were used on production. The GEANT4 code of the Monte Carlo simulation program was used in determining mixing ratios. The total macroscopic cross section, mean free path and transmission neutron number were determined for fast neutron radiation by using GEANT4 simulation code. The mass attenuation coefficient and half-value layer (HVL) were calculated for gamma radiation by using WinXCom software. Experimental absorbed dose measurement was carried out and in these measurements 241Am-Be neutron source with 74 GBq activity which average neutron energy is approximately 4.5 MeV and BF3 gas detector were used. Both simulation and experimental measurements were compared with paraffin, conventional concrete. It was found that the new composite shielding material absorbed radiation much better than these reference materials. It has been suggested that this new radiation shielding composite material can be used in areas such as nuclear medicine, transport and storage of radioactive waste, nuclear power plants and as shield material for both neutron and gamma radiation. Materials science ; Oxide ; Mass attenuation coefficient ; Radiochemistry ; Half-value layer ; Neutron ; Nuclear chemistry ; Electromagnetic shielding ; Composite material ; Attenuation coefficient ; Metallurgy ; Chemistry ; Physics ; Nuclear physics ; Optics Radiation Shielding Materials Analysis ; Graphite, nuclear technology, radiation studies ; Nuclear Physics and Applications
Authors: Urs von Stockar
Source: Acta Scientific Pharmaceutical Sciences (article, 2019-06-24)
Field: Chemistry — Physical and Theoretical Chemistry

Biothermodynamics: Bridging Thermodynamics with Biochemical Engineering As opposed to chemical process technology, bioprocess engineering has hardly benefitted from the potential of thermodynamics at all. This leads still today to the need of extensive and expensive experimental work when developing bio-products and bioprocesses. Bridging (networking) ; Thermodynamics ; Chemistry ; Physics ; Computer science thermodynamics and calorimetric analyses ; Advanced Thermodynamics and Statistical Mechanics
Authors: Jan-Henrik Schneberger | Jerome Kaspar | Michael Vielhaber
Source: Proceedings of the ... International Conference on Engineering Design (article, 2019-07-01)
Field: Materials Science — Materials Chemistry

Integrated and Customer-Oriented Material and Process Selection by Sensory Multi-Criteria Decision-Making Abstract Today, product success more than ever depends on the satisfaction of consumer needs. Besides, manufacturers need to shorten development cycles and accelerate product release in order to stay competitive. This is achieved by applying customer-oriented methods allowing for fast and reliable acting. During the early phase of product development, requirements acquisition is crucial for later success of products, since specifications are most influenceable at this point. Referring to the decisive concept generation phase, material and production definition is difficult due to the highly complex interrelations between material properties, production process capabilities, and resulting product characteristics. Especially in the context of lightweight design, concurrent material and processing technology selection must be considered due to its various possible interfaces. Thus, this contribution outlines an integrated approach towards an enhanced material and process related, customer-oriented requirements acquisition during the early phase upstream of product detailing. Here, conventional multi-criteria decision-making and tactile recognition are employed in an agile transformation model. Agile software development ; Computer science ; Process (computing) ; New product development ; Process management ; Product (mathematics) ; Production (economics) ; Customer satisfaction ; Customer needs ; Context (archaeology) ; Systems engineering ; Manufacturing engineering ; Engineering ; Business ; Software engineering ; Marketing Material Selection and Properties ; Manufacturing Process and Optimization ; Quality Function Deployment in Product Design
Authors: Panagiotis I. Koukos | Jorge Roel‐Touris | Francesco Ambrosetti | Cunliang Geng | Jörg Schaarschmidt | Mikaël Trellet | Adrien S. J. Melquiond | Li C. Xue | Rodrigo V. Honorato | Irina S. Moreira | Zeynep Kurkcuoglu | Anna Vangone | Alexandre M. J. J. Bonvin
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2019-07-29)
Field: Materials Science — Materials Chemistry

An overview of data-driven HADDOCK strategies in CAPRI rounds 38-45 ABSTRACT Our information-driven docking approach HADDOCK has demonstrated a sustained performance since the start of its participation to CAPRI. This is due, in part, to its ability to integrate data into the modelling process, and to the robustness of its scoring function. We participated in CAPRI both as server and as manual predictors. In CAPRI rounds 38-45, we have used various strategies depending on the information at hand. These ranged from imposing restraints to a few residues identified from literature as being important for the interaction, to binding pockets identified from homologous complexes or template-based refinement / CA-CA restraint-guided docking from identified templates. When relevant, symmetry restraints were used to limit the conformational sampling. We also tested for a large decamer target a new implementation of the MARTINI coarse-grained force field in HADDOCK. Overall in the current rounds, we obtained acceptable or better predictions for 13 and 11 server and manual submissions, respectively, out of the 22 interfaces. Our server performance (acceptable models) was better (59%) than the manual (50%) one, in which we typically experiment with various combinations of protocols and data sources. Again, our simple scoring function based on a linear combination of intermolecular van der Waals and electrostatic energies and an empirical desolvation term demonstrated a good performance in the scoring experiment with a 63% success rate across all 22 interfaces. An analysis of model quality indicates that, while we are consistently performing well in generating acceptable models, there is room for improvement for generating/identifying higher quality models. Computer science ; van der Waals force ; Robustness (evolution) ; Template ; Docking (animal) ; Data mining ; Chemistry ; Medicine Machine Learning in Materials Science ; Protein Structure and Dynamics ; Enzyme Structure and Function
Authors: Muhammad Shafiq | Guillermo Robles | Ghulam Amjad Hussain | Kimmo Kauhaniemi | Matti Lehtonen
Source: Proceedings of the Nordic Insulation Symposium (article, 2019-08-05)
Field: Materials Science — Materials Chemistry

Identifcation and Location of Partial Discharge Defects in Medium Voltage AC Cables The presence of partial discharge (PD) in electricalequipment is the confirmation or indication of an ongoingdegradation of its dielectric insulation. PD study is a widely usedtool for condition monitoring of medium voltage (MV) cables.The location of the defects can be considered as one of the mostimportant tasks of diagnosis in underground installations of MVcables. A lot of references can be found on the location of singlePD sources along the cable. However, several PD defects can beactive simultaneously along a cable section. This paper presentsan experimental study on a MV cable having two PD sourcesand noise. Adopting one end measurement technique, a highfrequency current transformer (HFCT) is used to capture the PDcurrent pulses. A simple approach of identification of the PDsignals originated from different PD sources is presented basedon wave-shape study along with a time domain reflectometryanalysis. The presented measurement methodology and timedomain analysis technique provides a convenient way fordetection and location of more than one PD sources along a cablesection. Partial discharge ; Transformer ; Voltage ; Current transformer ; Acoustics ; Materials science ; High voltage ; Noise (video) ; Computer science ; Electrical engineering ; Electronic engineering ; Engineering ; Physics ; Artificial intelligence High voltage insulation and dielectric phenomena ; Power Transformer Diagnostics and Insulation ; Electrical Fault Detection and Protection
Authors: James A. Hebda | Zachary Aamold
Source: Journal of Chemical Education (article, 2019-07-02)
Field: Chemistry — Physical and Theoretical Chemistry

Exploring Biased Probability Using Loaded Dice: An Active Learning Exercise with Analogy to Entropic and Energetic Determinants of Equilibria in Chemical Systems The equilibrium position of a chemical system is based on two distinct considerations, namely, the entropy and enthalpy differences between the states. Loaded dice provide a physical system for exploring the probability of observing different interconverting states on the basis of two distinct factors: the number of sides of the die (entropy) and the asymmetric distribution of mass in the die (gravitational potential energy). Although potential energy analogies such as pushing a rock up a hill have often been used for teaching differences in energy in chemistry, and dice have likewise often been used to explain entropy, such analogies can be unsatisfactory when entropic and enthalpic considerations favor different states. We present an activity that allows students to explore how potential energy and entropy together contribute to observed probability and then draw parallels to chemical systems. Students collect statistics for observed rolls of loaded dice, rationalize the different patterns as distinct states, and determine the difference in entropy between the states. These observations are then related to chemical reactions and to the definition of entropy. The effect of varying the loaded mass within the dice is related to the role enthalpy plays in determining equilibrium. This analogy and associated active learning exercises are applicable to a wide variety of college chemistry and physics courses; provide a hands-on approach to introducing concepts such as probability, entropy, and energy differences; and can be used to draw parallels to chemical reactions, enthalpy, and Gibbs free energy. Dice ; Analogy ; Enthalpy ; Statistical physics ; Entropy (arrow of time) ; Thermodynamics ; Gibbs free energy ; Probability distribution ; Parallels ; Constructal law ; Principle of maximum entropy ; Chemistry ; Theoretical physics ; Physics ; Mathematics ; Artificial intelligence ; Computer science ; Statistics ; Engineering ; Epistemology Various Chemistry Research Topics ; Science Education and Pedagogy ; Experimental and Theoretical Physics Studies
Authors: Jonathan Vandermause | Steven B. Torrisi | Simon Batzner | Yu Xie | Lixin Sun | Alexie M. Kolpak | Boris Kozinsky
Source: arXiv (Cornell University) (preprint, 2019-04-03)
Field: Materials Science — Materials Chemistry

On-the-Fly Active Learning of Interpretable Bayesian Force Fields for\n Atomistic Rare Events Machine learned force fields typically require manual construction of\ntraining sets consisting of thousands of first principles calculations, which\ncan result in low training efficiency and unpredictable errors when applied to\nstructures not represented in the training set of the model. This severely\nlimits the practical application of these models in systems with dynamics\ngoverned by important rare events, such as chemical reactions and diffusion. We\npresent an adaptive Bayesian inference method for automating the training of\ninterpretable, low-dimensional, and multi-element interatomic force fields\nusing structures drawn on the fly from molecular dynamics simulations. Within\nan active learning framework, the internal uncertainty of a Gaussian process\nregression model is used to decide whether to accept the model prediction or to\nperform a first principles calculation to augment the training set of the\nmodel. The method is applied to a range of single- and multi-element systems\nand shown to achieve a favorable balance of accuracy and computational\nefficiency, while requiring a minimal amount of ab initio training data. We\nprovide a fully open-source implementation of our method, as well as a\nprocedure to map trained models to computationally efficient tabulated force\nfields.\n Computer science ; Force field (fiction) ; Inference ; Gaussian process ; Bayesian probability ; Set (abstract data type) ; Artificial intelligence ; Machine learning ; Bayesian inference ; Process (computing) ; Field (mathematics) ; Range (aeronautics) ; Gaussian ; Algorithm ; Mathematics ; Engineering ; Physics Machine Learning in Materials Science ; Gaussian Processes and Bayesian Inference ; Machine Learning and Algorithms
Authors: Tobias G. Bergmann | Michael O. Welzel | Christoph R. Jacob
Source: ChemRxiv (preprint, 2019-12-12)
Field: Chemistry — Organic Chemistry

Towards Theoretical Spectroscopy with Error Bars: Systematic Quantification of the Structural Sensitivity of Calculated Spectra Molecular spectra calculated with quantum-chemical methods are subject to a number of uncertainties (e.g., errors introduced by the computational methodology) that hamper the direct comparison of experiment and computation. Judging these uncertainties is crucial for drawing reliable conclusions from the interplay of experimental and theoretical spectroscopy, but largely relies on subjective judgment. Here, we explore the application of methods from uncertainty quantification to theoretical spectroscopy, with the ultimate goal of providing systematic error bars for calculated spectra. As a first target, we consider distortions of the underlying molecular structure as one important source of uncertainty. We show that by performing a principal component analysis, the most influential collective distortions can be identified, which allows for the construction of surrogate models that are amenable to a statistical analysis of the propagation of uncertainties in the molecular structure to uncertainties in the calculated spectrum. This is applied to the calculation of X-ray emission spectra of iron carbonyl complexes, of the electronic excitation spectrum of a coumarin dye, and of the infrared spectrum of alanine. We show that with our approach it becomes possible to obtain error bars for calculated spectra that account for uncertainties in the molecular structure. This is an important first step towards systematically quantifying other relevant sources of uncertainty in theoretical spectroscopy. Spectral line ; Spectroscopy ; Principal component analysis ; Sensitivity (control systems) ; Computation ; Statistical physics ; Computational physics ; Systematic error ; Propagation of uncertainty ; Computer science ; Biological system ; Chemistry ; Algorithm ; Mathematics ; Physics ; Statistics ; Quantum mechanics ; Artificial intelligence ; Engineering Free Radicals and Antioxidants ; Molecular spectroscopy and chirality ; Electron Spin Resonance Studies
Authors: Jinfang Ma | Tianling Chen | Xiangdong Zhang | Xue Xiao | Fahuan Ge
Source: Journal of Spectroscopy (article, 2019-08-22)
Field: Chemistry — Analytical Chemistry

An Approach to Rapid Determination of Tween-80 for the Quality Control of Traditional Chinese Medicine Injection by Partial Least Squares Regression in Near-Infrared Spectral Modeling This study established an approach to rapidly determine the Tween-80 in traditional Chinese medicine (TCM) injection by using near-infrared (NIR) spectroscopy. Totally 133 standard solutions of Tween-80 were prepared and randomly divided into calibration set and validation set, containing 109 and 24 samples, respectively. Spectral data were preprocessed and then subjected to establish a predictive model using partial least-squares (PLS). The standard error of cross validation (SECV), standard deviation of calibration (SEC), and the determination coefficient ( R ) of the established model were 0.0561, 0.0526, and 0.9986, respectively. The model was successfully applied to determine Tween-80 contents in 25 XBJ Injections and 40 FFSX Injections , and it produced satisfactory quantitative analysis results with average relative deviations 0.60% and 0.16%, respectively, for 25 XBJ Injections and 40 FFSX Injections , and the maximum relative deviations 8.57% and 7.60%, respectively. This work shows that NIR model displayed quite good predictive ability for Tween-80 quantitative analysis, which could potentially be applied to rapid determination of Tween-80 in the production process of TCM injections and other TCM products. Partial least squares regression ; Calibration ; Standard error ; Near-infrared spectroscopy ; Relative standard deviation ; Standard deviation ; Chromatography ; Linear regression ; Coefficient of determination ; Analytical Chemistry (journal) ; Regression analysis ; Chemistry ; Correlation coefficient ; Mathematics ; Statistics ; Detection limit ; Physics Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Marta Hammerstad | Åsmund K. Røhr | H.-P. Hersleth
Source: Biochemistry and Molecular Biology Education (article, 2019-02-11)
Field: Materials Science — Materials Chemistry

A Research‐inspired biochemistry laboratory module–combining expression, purification, crystallization, structure‐solving, and characterization of a flavodoxin‐like protein Many laboratory courses consist of short and seemingly unconnected individual laboratory exercises. To increase the course consistency, relevance, and student engagement, we have developed a research-inspired and project-based module, "From Gene to Structure and Function". This 2.5-week full-day biochemistry and structural biology module covers protein expression, purification, structure solving, and characterization. The module is centered around the flavodoxin-like protein NrdI, involved in the activation of the bacterial ribonucleotide reductase enzyme system. Through an in-depth focus on one specific protein, the students will learn the basic laboratory skills needed in order to generate a broader knowledge and breadth within the field. With respect to generic skills, the students report their findings as a scientific article, with the aim to learn to present concise research results and write scientific papers. The current research-inspired project has the potential of being further developed into a more discovery-driven project and extended to include other molecular biological techniques or biochemical/biophysical characterizations. In student evaluations, this research-inspired laboratory course has received very high ratings and been highly appreciated, where the students have gained research experience for more independent future work in the laboratory. © 2019 The Authors. Biochemistry and Molecular Biology Education published by Wiley Periodicals, Inc. on behalf of International Union of Biochemistry and Molecular Biology, 47(3):318-332, 2019. Flavodoxin ; Consistency (knowledge bases) ; Function (biology) ; Biochemistry ; Computer science ; Relevance (law) ; Computational biology ; Mathematics education ; Biology ; Psychology ; Enzyme ; Genetics ; Artificial intelligence ; Political science Enzyme Structure and Function ; Biochemical and Molecular Research ; Metal-Catalyzed Oxygenation Mechanisms