jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Minghao Guo | Wan Shou | Liane Makatura | Timothy Erps | Michael Foshey | Wojciech Matusik
Source: Advanced Science (article, 2022-06-09)
Field: Materials Science — Materials Chemistry

Polygrammar: Grammar for Digital Polymer Representation and Generation Polymers are widely studied materials with diverse properties and applications determined by molecular structures. It is essential to represent these structures clearly and explore the full space of achievable chemical designs. However, existing approaches cannot offer comprehensive design models for polymers because of their inherent scale and structural complexity. Here, a parametric, context-sensitive grammar designed specifically for polymers (PolyGrammar) is proposed. Using the symbolic hypergraph representation and 14 simple production rules, PolyGrammar can represent and generate all valid polyurethane structures. An algorithm is presented to translate any polyurethane structure from the popular Simplified Molecular-Input Line-entry System (SMILES) string format into the PolyGrammar representation. The representative power of PolyGrammar is tested by translating a dataset of over 600 polyurethane samples collected from the literature. Furthermore, it is shown that PolyGrammar can be easily extended to other copolymers and homopolymers. By offering a complete, explicit representation scheme and an explainable generative model with validity guarantees, PolyGrammar takes an essential step toward a more comprehensive and practical system for polymer discovery and exploration. As the first bridge between formal languages and chemistry, PolyGrammar also serves as a critical blueprint to inform the design of similar grammars for other chemistries, including organic and inorganic molecules. Computer science ; Representation (politics) ; Context (archaeology) ; Parametric statistics ; Theoretical computer science ; String (physics) ; Mathematics Machine Learning in Materials Science ; Software Engineering Research ; Chemical Synthesis and Analysis
Authors: E. Haddad | Roman V. Kruzelecky | Piotr Murzionak | Wes Jamroz | Kamel Tagziria | Mohamed Chaker | Boris Ledrogoff
Source: Frontiers in Materials (article, 2022-12-15)
Field: Materials Science — Polymers and Plastics

Review of the VO2 smart material applications with emphasis on its use for spacecraft thermal control It is surprising to see the wide range and versatile potential of applications of the VO 2 , due to its transition from a semiconductor phase at low temperature, to a metallic state at high temperature. Although this transition’s atomic mechanism is not yet well understood, the tuneability is very reproducible experimentally and can be monitored by various triggering schemes, not only by heating/cooling but also by applying a voltage, pressure, or high power single fast photonic pulse. Many of the recent applications use not only the low-temperature phase and the high-temperature phase, but also the transition slope to monitor a specific parameter. The paper starts with a summary of the VO 2 thin film deposition methods and a table presenting its recent proposed applications, some of which our team had worked on. Then the development characterization and application of the VO 2 as a smart thermal radiator is provided along with the recent progress. The experimental results of the emissivity were measured at low temperature and high temperature, as well as during the transition in vacuum based on the thermal power balance. These measurements were compared with those deduced from an average of Infrared Reflectance (2–30 µm) weighed with the blackbody reflection spectrum. The roadmap is to try alternatives of the multilayers in order to increase the emissivity tuneability, increase the device dimensions, have an easier application on space surfaces, while lowering cost. Emissivity ; Materials science ; Optoelectronics ; Black-body radiation ; Low emissivity ; Spacecraft ; Semiconductor ; Phase transition ; Optics ; Engineering physics ; Aerospace engineering ; Physics ; Thermodynamics ; Engineering Transition Metal Oxide Nanomaterials ; Gas Sensing Nanomaterials and Sensors ; Ga2O3 and related materials
Authors: Chang Yan | Dana O. Byrne | Justin C. Ondry | Axel Kahnt | Ivan A. Moreno‐Hernandez | Gaurav A. Kamat | Zi-Jie Liu | Christian Laube | Michelle F. Crook | Ye Zhang | Peter Ercius | A. Paul Alivisatos
Source: Science Advances (article, 2022-08-10)
Field: Materials Science — Materials Chemistry

Facet-selective etching trajectories of individual semiconductor nanocrystals The size and shape of semiconductor nanocrystals govern their optical and electronic properties. Liquid cell transmission electron microscopy (LCTEM) is an emerging tool that can directly visualize nanoscale chemical transformations and therefore inform the precise synthesis of nanostructures with desired functions. However, it remains difficult to controllably investigate the reactions of semiconductor nanocrystals with LCTEM, because of the highly reactive environment formed by radiolysis of liquid. Here, we harness the radiolysis processes and report the single-particle etching trajectories of prototypical semiconductor nanomaterials with well-defined crystalline facets. Lead selenide nanocubes represent an isotropic structure that retains the cubic shape during etching via a layer-by-layer mechanism. The anisotropic arrow-shaped cadmium selenide nanorods have polar facets terminated by either cadmium or selenium atoms, and the transformation trajectory is driven by etching the selenium-terminated facets. LCTEM trajectories reveal how nanoscale shape transformations of semiconductors are governed by the reactivity of specific facets in liquid environments. Nanorod ; Materials science ; Cadmium selenide ; Semiconductor ; Nanotechnology ; Nanostructure ; Etching (microfabrication) ; Nanocrystal ; Nanomaterials ; Layer (electronics) ; Optoelectronics ; Quantum dot Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Nanowire Synthesis and Applications
Authors: Chun Yang | Sunao Li | Xinqi Huang | Xueshi Chen | Haiyan Shan | Xiping Chen | Luyang Tao | Mingyang Zhang
Source: Oxidative Medicine and Cellular Longevity (review, 2022-01-01)
Field: Materials Science — Biomaterials

Silk Fibroin Hydrogels Could Be Therapeutic Biomaterials for Neurological Diseases Silk fibroin, a natural macromolecular protein without physiological activity, has been widely used in different fields, such as the regeneration of bones, cartilage, nerves, and other tissues. Due to irrevocable neuronal injury, the treatment and prognosis of neurological diseases need to be investigated. Despite attempts to propel neuroprotective therapeutic approaches, numerous attempts to translate effective therapies for brain disease have been largely unsuccessful. As a good candidate for biomedical applications, hydrogels based on silk fibroin effectively amplify their advantages. The ability of nerve tissue regeneration, inflammation regulation, the slow release of drugs, antioxidative stress, regulation of cell death, and hemostasis could lead to a new approach to treating neurological disorders. In this review, we introduced the preparation of SF hydrogels and then delineated the probable mechanism of silk fibroin in the treatment of neurological diseases. Finally, we showed the application of silk fibroin in neurological diseases. Fibroin ; Self-healing hydrogels ; Regeneration (biology) ; Neuroprotection ; SILK ; Medicine ; Chemistry ; Materials science ; Pharmacology ; Biology ; Cell biology Silk-based biomaterials and applications ; Nerve injury and regeneration ; Electrospun Nanofibers in Biomedical Applications
Authors: Lindsay R. Merte | Malthe Kjær Bisbo | Igor Sokolović | Martin Setvín | Benjamin Hagman | Mikhail Shipilin | Michael Schmid | Ulrike Diebold | Edvin Lundgren | Bjørk Hammer
Source: Angewandte Chemie International Edition (article, 2022-04-05)
Field: Materials Science — Materials Chemistry

Structure of an Ultrathin Oxide on Pt <sub>3</sub> Sn(111) Solved by Machine Learning Enhanced Global Optimization** Determination of the atomic structure of solid surfaces typically depends on comparison of measured properties with simulations based on hypothesized structural models. For simple structures, the models may be guessed, but for more complex structures there is a need for reliable theory-based search algorithms. So far, such methods have been limited by the combinatorial complexity and computational expense of sufficiently accurate energy estimation for surfaces. However, the introduction of machine learning methods has the potential to change this radically. Here, we demonstrate how an evolutionary algorithm, utilizing machine learning for accelerated energy estimation and diverse population generation, can be used to solve an unknown surface structure-the (4×4) surface oxide on Pt<sub>3</sub> Sn(111)-based on limited experimental input. The algorithm is efficient and robust, and should be broadly applicable in surface studies, where it can replace manual, intuition based model generation. Oxide ; Materials science ; Computer science ; Artificial intelligence ; Metallurgy Machine Learning in Materials Science ; Fuel Cells and Related Materials ; Surface and Thin Film Phenomena
Authors: Eva Vandaele | Momir Mališ | Sandra Luber
Source: The Journal of Chemical Physics (article, 2022-04-06)
Field: Chemistry — Physical and Theoretical Chemistry

The ΔSCF method for non-adiabatic dynamics of systems in the liquid phase Computational studies of ultrafast photoinduced processes give valuable insights into the photochemical mechanisms of a broad range of compounds. In order to accurately reproduce, interpret, and predict experimental results, which are typically obtained in a condensed phase, it is indispensable to include the condensed phase environment in the computational model. However, most studies are still performed in vacuum due to the high computational cost of state-of-the-art non-adiabatic molecular dynamics (NAMD) simulations. The quantum mechanical/molecular mechanical (QM/MM) solvation method has been a popular model to perform photodynamics in the liquid phase. Nevertheless, the currently used QM/MM embedding techniques cannot sufficiently capture all solute-solvent interactions. In this Perspective, we will discuss the efficient ΔSCF electronic structure method and its applications with respect to the NAMD of solvated compounds, with a particular focus on explicit quantum mechanical solvation. As more research is required for this method to reach its full potential, some challenges and possible directions for future research are presented as well. Solvation ; Adiabatic process ; Molecular dynamics ; Quantum ; Statistical physics ; Embedding ; QM/MM ; Phase (matter) ; Implicit solvation ; Quantum chemistry ; Chemistry ; Chemical physics ; Computational chemistry ; Computer science ; Physics ; Quantum mechanics ; Supramolecular chemistry ; Molecule ; Artificial intelligence Photochemistry and Electron Transfer Studies ; Spectroscopy and Quantum Chemical Studies ; Advanced Chemical Physics Studies
Authors: Bekir Oruncak
Source: Open Chemistry (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Gamma-ray shielding properties of Nd<sub>2</sub>O<sub>3</sub>-added iron–boron–phosphate-based composites Abstract Radiation may be hazardous for human cells when absorbed more than the required dose. Hence, radiation protection processes is required, andthe development of shielding materials are of main concern. Here, the gamma ray shielding properties of iron–boron–phosphate-based composite samples have been studied. The linear attenuation coefficients (LAC, μ , cm −1 ) and related parameters have been simulated using Phy-X/PSD software for gamma energies in the range of 10 −3 to 10 5 MeV. It was found that the Nd 2 O 3 rate in iron–boron–phosphate-based composites is important in terms of radiation shielding. Electromagnetic shielding ; Boron ; Radiation shielding ; Materials science ; Attenuation ; Phosphate ; Composite material ; Radiation ; Iron phosphate ; Gamma ray ; Composite number ; Radiochemistry ; Chemistry ; Nuclear physics ; Optics ; Physics Radiation Shielding Materials Analysis ; Graphite, nuclear technology, radiation studies ; Radioactivity and Radon Measurements
Authors: Xi‐Le Hu | Hui-Qi Gan | Fan-De Meng | Hai‐Hao Han | Detai Shi | Shu Zhang | Lei Zou | Xiao‐Peng He | Tony D. James
Source: Frontiers of Chemical Science and Engineering (article, 2022-05-18)
Field: Chemistry — Spectroscopy

Fluorescent probes and functional materials for biomedical applications Abstract Due to their simplicity in preparation, sensitivity and selectivity, fluorescent probes have become the analytical tool of choice in a wide range of research and industrial fields, facilitating the rapid detection of chemical substances of interest as well as the study of important physiological and pathological processes at the cellular level. In addition, many long-wavelength fluorescent probes developed have also proven applicable for in vivo biomedical applications including fluorescence-guided disease diagnosis and theranostics (e.g., fluorogenic prodrugs). Impressive progresses have been made in the development of sensing agents and materials for the detection of ions, organic small molecules, and biomacromolecules including enzymes, DNAs/RNAs, lipids, and carbohydrates that play crucial roles in biological and disease-relevant events. Here, we highlight examples of fluorescent probes and functional materials for biological applications selected from the special issues “Fluorescent Probes” and “Molecular Sensors and Logic Gates” recently published in this journal, offering insights into the future development of powerful fluorescence-based chemical tools for basic biological studies and clinical translation. Fluorescence ; Nanotechnology ; Prodrug ; Chemistry ; Biochemical engineering ; Computational biology ; Materials science ; Biology ; Biochemistry Molecular Sensors and Ion Detection ; Advanced biosensing and bioanalysis techniques ; Luminescence and Fluorescent Materials
Authors: Mater H. Mahnashi | Mohammed Abdulrahman Alshahrani | Mohammed H. Nahari | Syed Shams ul Hassan | Muhammad Saeed Jan | Muhammad Ayaz | Farhat Ullah | Osama M. Alshehri | Mohammad Ali Alshehri | Umer Rashid | Abdul Sadiq
Source: Metabolites (article, 2022-11-02)
Field: Chemistry — Organic Chemistry

In-Vitro, In-Vivo, Molecular Docking and ADMET Studies of 2-Substituted 3,7-Dihydroxy-4H-chromen-4-one for Oxidative Stress, Inflammation and Alzheimer’s Disease Plants' bioactives are well-known safe drugs for vital diseases. Flavones and Flavonoid-rich dietary supplements are known to exhibit neuroprotective potential. In this study, we isolated a flavone 2-(3,4-dimethoxyphenyl)-3,7-dihydroxy-4H-chromen-4-one from <i>Notholirion thomsonianum</i> and it was evaluated against various targets of the oxidative stress-related neurological disorders. The compound showed excellent acetyl and butyrylcholinesterase inhibitions in its profile, giving IC<sub>50</sub> values of 1.37 and 0.95 μM, respectively. Similarly, in in-vitro MAO-B assay, our flavone exhibited an IC<sub>50</sub> value of 0.14 μM in comparison to the standard safinamide (IC<sub>50</sub> 0.025 μM). In in-vitro anti-inflammatory assay, our isolated compound exhibited IC<sub>50</sub> values of 7.09, 0.38 and 0.84 μM against COX-1, COX-2 and 5-LOX, respectively. The COX-2 selectivity (SI) of the compound was 18.70. The compound was found safe in animals and was very effective in carrageenan-induced inflammation. Due to the polar groups in the structure, a very excellent antioxidant profile was observed in both in-vitro and in-vivo models. The compound was docked into the target proteins of the respective activities and the binding energies confirmed the potency of our compound. Furthermore, absorption, distribution, metabolism, excretion, and toxicity (ADMET) results showed that the isolated flavone has a good GIT absorption ability and comes with no hepatic and cardiotoxicity. In addition, the skin sensitization test, in-vitro human cell line activation test (h-CLAT) and KeratinoSens have revealed that isolated flavone is not skin sensitive with a confidence score of 59.6% and 91.6%. Herein, we have isolated a natural flavone with an effective profile against Alzheimer's, inflammation and oxidative stress. The exploration of this natural flavone will provide a baseline for future research in the field of drug development. Oxidative stress ; In vivo ; In vitro ; Inflammation ; Disease ; Chemistry ; Alzheimer's disease ; Pharmacology ; Docking (animal) ; Oxidative phosphorylation ; Medicine ; Biochemistry ; Immunology ; Biology ; Pathology ; Biotechnology Synthesis and biological activity ; Computational Drug Discovery Methods ; Free Radicals and Antioxidants
Authors: Wancheng Zhao | Fabien Deligey | S. Chandra Shekar | Frédéric Mentink‐Vigier | Tuo Wang
Source: Journal of Magnetic Resonance (article, 2022-07-02)
Field: Chemistry — Spectroscopy

Current limitations of solid-state NMR in carbohydrate and cell wall research Solid-state nuclear magnetic resonance ; Magic angle spinning ; Cellulose ; Context (archaeology) ; Nanotechnology ; Chemistry ; Nuclear magnetic resonance spectroscopy ; Materials science ; Chemical physics ; Nuclear magnetic resonance ; Physics ; Biochemistry ; Organic chemistry Advanced NMR Techniques and Applications ; Muon and positron interactions and applications ; Magnetic and Electromagnetic Effects
Authors: Manuel Cordova | Pinelopi Moutzouri | Bruno Simões de Almeida | Daria Torodii | Lyndon Emsley
Source: Angewandte Chemie International Edition (article, 2022-12-23)
Field: Chemistry — Spectroscopy

Pure Isotropic Proton NMR Spectra in Solids using Deep Learning The resolution of proton solid-state NMR spectra is usually limited by broadening arising from dipolar interactions between spins. Magic-angle spinning alleviates this broadening by inducing coherent averaging. However, even the highest spinning rates experimentally accessible today are not able to completely remove dipolar interactions. Here, we introduce a deep learning approach to determine pure isotropic proton spectra from a two-dimensional set of magic-angle spinning spectra acquired at different spinning rates. Applying the model to 8 organic solids yields high-resolution <sup>1</sup> H solid-state NMR spectra with isotropic linewidths in the 50-400 Hz range. Magic angle spinning ; Spinning ; Isotropy ; Spins ; Spectral line ; Proton ; Magic angle ; Solid-state nuclear magnetic resonance ; Dipole ; NMR spectra database ; Nuclear magnetic resonance ; Materials science ; Molecular physics ; Nuclear magnetic resonance spectroscopy ; Chemistry ; Physics ; Optics ; Condensed matter physics ; Nuclear physics ; Organic chemistry ; Quantum mechanics ; Polymer chemistry Advanced NMR Techniques and Applications ; NMR spectroscopy and applications ; Solid-state spectroscopy and crystallography
Authors: Bartosz Skóra | Anna Lewińska | Anna Kryshchyshyn‐Dylevych | Danylo Kaminskyy | Roman Lesyk | Konrad A. Szychowski
Source: Molecules (article, 2022-01-28)
Field: Chemistry — Organic Chemistry

Evaluation of Anticancer and Antibacterial Activity of Four 4-Thiazolidinone-Based Derivatives Heterocycles are commonly known for their unique features, e.g., antibacterial or anticancer properties. Although many synthetic heterocycles, such as 4-thiazolidinone (4-TZD), have been synthesized, their potential applications have not yet been fully investigated. However, many researchers have reported relevant results that can be a basis for the search for new potential drugs. Therefore, the aim of this study was to evaluate the cytotoxic, cytostatic, and antibacterial effects of certain 4-thiazolidinone-based derivatives, Les-3166, Les-5935, Les-6009, and Les-6166, on human fibroblasts (BJ), neuroblastoma (SH-SY5Y), epithelial lung carcinoma (A549), and colorectal adenocarcinoma (CACO-2) cell lines in vitro. All tested compounds applied in a concentration range from 10 to 100 µM were able to decrease metabolic activity in the BJ, A549, and SH-SY5Y cell lines. However, the action of Les-3166 was mainly based on the ROS-independent pathway, similarly to Les-6009. In turn, Les-5935 and Les-6166 were able to promote ROS production in BJ, A549, and SH-SY5Y cells, compared to the control. Les-3166, Les-6009, and Les-6166 significantly increased the caspase-3 activity, especially at the concentrations of 50 µM and 100 µM. However, Les-5935 did not induce apoptosis. Only Les-5935 showed a minor cytostatic effect on SH-SY5Y cells. Additionally, the antibacterial properties of the tested compounds against <i>P. aeruginosa</i> bacterial biofilm can be ranked as follows: Les-3166 > Les-5935 > Les-6009. Les-6166 did not show any anti-biofilm activity. In summary, the study showed that Les-5935, Les-6009, and Les-6166 were characterized by anticancer properties, especially in the human lung cancer cell. In cases of BJ, SH-SY5Y, and CACO-2 cells the anticancer usage of such compounds is limited due to effect visible only at 50 and 100 µM. Antibacterial activity ; Combinatorial chemistry ; Chemistry ; Stereochemistry ; Pharmacology ; Biology ; Bacteria ; Genetics Synthesis and biological activity ; Click Chemistry and Applications ; Sulfur-Based Synthesis Techniques
Authors: L. Natrayan | P. V. Arul Kumar | S. Kaliappan | S. Sekar | Pravin P. Patil | G. Velmurugan | Murtesa Dabesa Gurmesa
Source: Adsorption Science & Technology (article, 2022-01-01)
Field: Materials Science — Polymers and Plastics

Optimisation of Graphene Nanofiller Addition on the Mechanical and Adsorption Properties of Woven Banana/Polyester Hybrid Nanocomposites by Grey-Taguchi Method Throughout history, techniques have shifted from mainstream metals and minerals to nanocomposites to generate smaller, more practical elements for particular purposes. Natural fibres have greater advantages than glass fibres, such as being cheaper, recyclable, and nonflammable. The main objective of the current experiment is to determine how the accumulation of graphene to hybrid polyester composites reinforced with woven banana fibre affects their mechanical properties. Composites were constructed utilising the hand lay-up process with the following limitations: (i) graphene filler weightiness, (ii) woven banana fibre thickness in gsm, and (iii) number of woven banana layers, all at three different levels. Using the L 9 (3 3 ) orthogonal design, nine composite samples are generated and tested according to the ASTM standard. According to the grey research, hybrid composites having 5% graphene powder and 350 grammes per square metre of woven banana fibre in three layers have high mechanical strength. Adding fibre content to immaculate polyester increased its mechanical properties in general. As the fibre and filler concentrations grew, more energy was required to break the fibre bundles between the matrix and its resin. The confirmation test by the optimal process value utilising the grey relation analysis is considerably better than the actual test data. Tension strength has improved by 17.14%, bending strength has improved by 96.75%, and impact energy has increased by 16.17%. Polyester ; Nanocomposite ; Adsorption ; Taguchi methods ; Graphene ; Composite material ; Chemistry ; Chemical engineering ; Materials science ; Nanotechnology ; Organic chemistry Natural Fiber Reinforced Composites ; Additive Manufacturing and 3D Printing Technologies ; Mechanical Engineering and Vibrations Research