jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Christopher D. Roland | Cameron M. Moore | Juan H. Leal | Troy A. Semelsberger | Charlotte Snyder | Jakub Kostal | Andrew D. Sutton
Source: ACS Applied Polymer Materials (article, 2021-01-28)
Field: Materials Science — Biomaterials

Fully Recyclable Polycarbonates from Simple, Bio-Derived Building Blocks Plastic buildup and accumulation in the environment are an increasingly large problem facing civilization. Petroleum-based plastics can exist for hundreds to thousands of years in the environment, destroying habitats and polluting water. Environmentally conscious replacements for plastics are urgently needed. In this publication, we present a biobased alternative to petroleum-based polycarbonates. Using a diol monomer derived from glycerol and glycerol products, we have synthesized aliphatic polycarbonates with comparable physical properties to petroleum-based incumbents. The polymer can be quantitatively depolymerized using warm methanol to recover the monomer which can be repolymerized multiple times, or alternatively, the monomer, which is inherently nontoxic, can slowly break apart to the original components. This provides two end-of-life options for this material recycle or decomposition under environmental conditions to benign building blocks, thus providing a potential pathway to avoid environmental and bioaccumulation of plastics. We also demonstrate the ability to selectively recover the monomer from a simulated mixed-plastic waste environment; the monomer recovered this way functions identically to the virgin monomer after purification. This work represents an important step in the progress toward environmentally conscious polymer design with multiple end-of-life options. Monomer ; Polymer ; Environmental science ; Biochemical engineering ; Materials science ; Waste management ; Chemistry ; Chemical engineering ; Pulp and paper industry ; Organic chemistry ; Engineering biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Advanced Polymer Synthesis and Characterization
Authors: Pratibha J Mishra | Arunesh Kumar Mishra | A. K. Bahe | Atish Roy | Ratnesh Das
Source: Journal of the Turkish Chemical Society Section A Chemistry (article, 2021-09-26)
Field: Chemistry — Organic Chemistry

Synthesis of Isatin and its derivatives containing heterocyclic compounds Isatin or 1H-indole-2,3-dione or 2,3-dioxindole is an indole derivative. Isatin and its analogs are synthetically useful substances where they may be utilized for the production of a broad range of heterocyclic molecules, which are depicting a wide reach of biological and pharmacological activities, as well as anticancer, anti-inflammatory, antiviral, anticonvulsant, anti-TB, antidiabetic, anti-microbial, antitumor, antimalarial, anti-HIV, antibacterial, anti-analgesic, and antiplasmodial activities. Isatin is a precursor for many synthesized therapeutic molecules that are amenable to pharmacological action and have excellent biological potential. Isatin has a magnificent scaffold for both the natural and synthetic construction of molecules. These molecules are being used in drug therapy such as anticancer, antibiotic, and antidepressant drugs and have many more clinical applications. Due to its privileged scaffolding, the synthetic versatility of isatin has produced many structurally diverse derivatives, including the substitution of mono-, di- and tri- substitution of the aryl rings A and those derived by derivation of isatin nitrogen and C2 and C3 carbon moieties. As a result, improving and expediting access to isatin-related molecules is a challenging study in synthetic organic chemistry. Isatin ; Chemistry ; Combinatorial chemistry ; Indole test ; Molecule ; Organic chemistry Synthesis and Catalytic Reactions ; Synthesis and Biological Evaluation ; Synthesis and biological activity
Authors: Beatriz Galindo‐Prieto | Paul Geladi | Johan Trygg
Source: BMC Bioinformatics (article, 2021-04-03)
Field: Chemistry — Analytical Chemistry

Multiblock variable influence on orthogonal projections (MB-VIOP) for enhanced interpretation of total, global, local and unique variations in OnPLS models We provide evidence for the usefulness and reliability of MB-VIOP by means of three examples (one synthetic and two real-world cases). MB-VIOP assesses in a trustable and efficient way the importance of both isolated and ranges of variables in any type of data. MB-VIOP connects the input variables of different data matrices according to their relevance for the interpretation of each latent variable, yielding enhanced interpretability for each OnPLS model component. Besides, MB-VIOP can deal with strong overlapping of types of variation, as well as with many data blocks with very different dimensionality. The ability of MB-VIOP for generating dimensionality reduced models with high interpretability makes this method ideal for big data mining, multi-omics data integration and any study that requires exploration and interpretation of large streams of data. Feature selection ; Latent variable ; Variable (mathematics) ; Principal component analysis ; Dimensionality reduction ; Computer science ; Interpretation (philosophy) ; Block (permutation group theory) ; Data mining ; Multivariate statistics ; sort ; Mathematics ; Statistics ; Artificial intelligence ; Machine learning Spectroscopy and Chemometric Analyses ; Water Quality Monitoring and Analysis ; Fermentation and Sensory Analysis
Authors: Dong Ma | Yin Yang | Ying-Lu Chen | Yitao Yan | Jun Wu
Source: RSC Advances (article, 2021-01-01)
Field: Chemistry — Organic Chemistry

Design, step-economical diversity-oriented synthesis of an N-heterocyclic library containing a pyrimidine moiety: discovery of novel potential herbicidal agents The synthesis of highly diverse libraries has become of paramount importance for obtaining novel leads for drug and agrochemical discovery. Herein, the step-economical diversity-oriented synthesis of a library of various pyrimidine-N-heterocycle hybrids was developed, in which a 4,6-dimethoxypyrimidine core was incorporated into nine kinds of N-heterocycles. A total of 34 structurally diverse compounds were synthesized <i>via</i> a two-step process from very simple and commercially available starting materials. Further, <i>in vivo</i> biological screening of this library identified 11 active compounds that exhibited good post-emergence herbicidal activity against <i>D</i>. <i>sanguinalis</i> at 750 g ai per ha. More importantly, pyrimidine-tetrahydrocarbazole hybrid 5q showed good to excellent herbicidal activity against five test weeds at the same dosage. Pyrimidine-tetrahydrocarbazole hybrids represent a novel class of herbicidal agents that may become promising lead compounds in the herbicidal discovery process. Moiety ; Pyrimidine ; Combinatorial chemistry ; Chemistry ; Drug discovery ; Stereochemistry ; Biochemistry Synthesis and Biological Evaluation ; Quinazolinone synthesis and applications ; Chemical Synthesis and Analysis
Authors: Boye Zhang | Qianqian Duan | Yi Li | Jianming Wang | Wendong Zhang | Shengbo Sang
Source: RSC Advances (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

pH and redox dual-sensitive drug delivery system constructed based on fluorescent carbon dots Herein, a pH and redox dual-responsive drug delivery system (CDs-Pt(iv)-PEG) was developed based on fluorescence carbon dots (CDs). In this system, cisplatin(iv) prodrug (Pt(iv)) was selected as a model drug to reduce toxic side effects. The aldehyde-functionalized monomethoxy polyethylene glycol (mPEG-CHO) was conjugated to CDs-Pt(iv) to form pH sensitive benzoic imine bond. Owing to the slightly acidic tumor extracellular microenvironment (pH 6.8), the benzoic imine bond was then hydrolyzed, leading to charge reversal and decrease in the hydration radius of the drug-carrying, which facilitated <i>in vivo</i> circulation and tumor targeting. Notably, the cytotoxicity of the drug delivery system on cancer cells was comparable to that of cisplatin, while the side effects on normal cells were significantly reduced. In addition, the system realized recognition of cancer cells by the high-contrast fluorescent imaging. In conclusion, the CDs-Pt(iv)-PEG system provided a promising potential for effective delivery of anticancer drugs and cancer cells screening. Fluorescence ; Drug delivery ; Redox ; Dual (grammatical number) ; Chemistry ; Nanotechnology ; Carbon fibers ; Drug ; Combinatorial chemistry ; Materials science ; Pharmacology ; Inorganic chemistry ; Medicine ; Physics Carbon and Quantum Dots Applications ; Advanced Nanomaterials in Catalysis ; Graphene and Nanomaterials Applications
Authors: Nieves Martínez-Peinado | Núria Cortes-Serra | Luciana R. Tallini | María‐Jesús Pinazo | Joaquím Gascón | Jaume Bastida | Julio Alonso-Padilla
Source: Parasites & Vectors (article, 2021-06-26)
Field: Chemistry — Organic Chemistry

Amaryllidaceae plants: a potential natural resource for the treatment of Chagas disease The results retrieved in this study encourage further exploration of the chemical content of these extracts in search of new anti-T. cruzi drug development starting points. Trypanosoma cruzi ; Chagas disease ; Biology ; Amastigote ; Triatominae ; Benznidazole ; Parasitology ; Pharmacology ; Virology ; Leishmania ; Parasite hosting ; Zoology Chemical synthesis and alkaloids ; Alkaloids: synthesis and pharmacology ; Traditional and Medicinal Uses of Annonaceae
Authors: Nils Bäumer | Kalathil K. Kartha | Stefan Buss | Jasnamol P. Palakkal | Cristian A. Strassert | Gustavo Fernández
Source: Organic Chemistry Frontiers (article, 2021-01-01)
Field: Materials Science — Biomaterials

Exploiting coordination geometry to tune the dimensions and processability of metallosupramolecular polymers Achieving precise control over the morphology, dimensions and processability of functional materials is a key but challenging requirement for the fabrication of smart devices. To address this issue, we herein compare the self-assembly behavior of two new Pt(ii) complexes that differ in the molecular and coordination geometry through implementation of either a monodentate (pyridine) or bidentate (bipyridine) ligand. The molecular preorganization of the bipyridine-based complex enables effective self-assembly in solution involving Pt⋯Pt interactions, while preserving aggregate solubility. On the other hand, increased steric effects of the linear bispyridine-based complex hinder an effective preorganization leading to poorly solvated aggregates when a critical concentration is exceeded. Chemistry ; Solvation ; Polymer ; Coordination geometry ; Metal ; Nanotechnology ; Coordination polymer ; Geometry ; Chemical physics ; Molecule ; Organic chemistry ; Materials science Supramolecular Self-Assembly in Materials ; Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Chemistry and Complexes
Authors: Alexandru Sava | Frédéric Buron | Sylvain Routier | Alina Diana Panainte | Nela Bibire | Lenuţa Profire
Source: Biomedicine & Pharmacotherapy (article, 2021-05-05)
Field: Chemistry — Organic Chemistry

New nitric oxide-releasing indomethacin derivatives with 1,3-thiazolidine-4-one scaffold: Design, synthesis, in silico and in vitro studies In this study we present design and synthesis of nineteen new nitric oxide-releasing indomethacin derivatives with 1,3-thiazolidine-4-one scaffold (NO-IND-TZDs) (6a-s), as a new safer and efficient multi-targets strategy for inflammatory diseases. The chemical structure of all synthesized derivatives (intermediaries and finals) was proved by NMR and mass spectroscopic analysis. In order to study the selectivity of NO-IND-TZDs for COX isoenzymes (COX-1 and COX-2) a molecular docking study was performed using AutoDock 4.2.6 software. Based on docking results, COX-2 inhibitors were designed and 6o appears as the most selective derivative which showed an improved selective index compared with indomethacin (IND) and diclofenac (DCF), used as reference drugs. The biological evaluation of 6a-s, using in vitro assays has included the anti-inflammatory and antioxidant effects as well as the nitric oxide (NO) release. Referring to the anti-inflammatory effects, the most active compound was 6i, which was more active than IND and aspirin (ASP) in term of denaturation effect, on bovine serum albumin (BSA), as indirect assay to predict the anti-inflammatory effect. An appreciable anti-inflammatory effect, in reference with IND and ASP, was also showed by 6k, 6c, 6q, 6o, 6j, 6d. The antioxidant assay revealed the compound 6n as the most active, being 100 times more active than IND. The compound 6n showed also the most increase capacity to release NO, which means is safer in terms of gastro-intestinal side effects. The ADME-Tox study revealed also that the NO-IND-TZDs are generally proper for oral administration, having optimal physico-chemical and ADME properties. We can conclude that the compounds 6i and 6n are promising agents and could be included in further investigations to study in more detail their pharmaco-toxicological profile. Chemistry ; Thiazolidine ; Nitric oxide ; Pharmacology ; ADME ; In vitro ; Simvastatin ; Docking (animal) ; Antioxidant ; Biochemistry ; Stereochemistry ; Combinatorial chemistry ; Organic chemistry Synthesis and biological activity ; Inflammatory mediators and NSAID effects ; Eicosanoids and Hypertension Pharmacology
Authors: Mohammad Vakili | Elida Romano | Vahidreza Darugar | Silvia Antonia Brandán
Source: Journal of Molecular Modeling (article, 2021-11-23)
Field: Chemistry — Physical and Theoretical Chemistry

Behaviours of antiviral Oseltamivir in different media: DFT and SQMFF calculations Natural bond orbital ; Solvation ; Chemistry ; Oseltamivir ; Computational chemistry ; Physical chemistry ; Molecule ; Density functional theory ; Organic chemistry Crystallography and molecular interactions ; Nonlinear Optical Materials Research ; Phenothiazines and Benzothiazines Synthesis and Activities
Authors: Luca Scapinello | Sara Grecchi | Sergio Rossi | Fabiana Arduini | Serena Arnaboldi | Andrea Penoni | Roberto Cirilli | Patrizia R. Mussini | Tiziana Benincori
Source: Chemistry - A European Journal (article, 2021-06-25)
Field: Chemistry — Organic Chemistry

Modulating the Enantiodiscrimination Features of Inherently Chiral Selectors by Molecular Design: A HPLC and Voltammetry Study Case with Atropisomeric 2,2’‐Biindole‐Based Monomers and Oligomer Films A family of inherently chiral electroactive selectors based on the 2,2'-biindole atropisomeric scaffold, of easy synthesis and modulable functional properties, is studied in cascade in two enantioselection contexts. They are at first investigated as probes in enantioselective HPLC, studying molecular structure and temperature effects, and achieving very efficient semipreparative enantioseparation. The enantiomers thus obtained, of remarkable chiroptical features (optical rotation as well as circular dichroism), are successfully applied as selectors in chiral voltammetry in different media for discrimination of the enantiomers of chiral electroactive probes, either by conversion into enantiopure electroactive electrode surfaces by electrooligomerization on glassy carbon substrate (the two monomers with shorter alkyl chains), or as chiral additive in achiral ionic liquid (the monomer with longest alkyl chains). Discrimination is conveniently and reproducibly achieved in terms of significant potential differences for the two enantiomers, specularly inverting either probe or selector configuration. In one case successful discrimination is also observed with the two probe enantiomers concurrently present, either as racemate or with enantiomeric excesses, neatly accounted for by the peak current ratios. Enantiomer ; Chemistry ; Circular dichroism ; Alkyl ; Monomer ; Chiral column chromatography ; Atropisomer ; Oligomer ; Cyclic voltammetry ; Enantioselective synthesis ; Enantiopure drug ; High-performance liquid chromatography ; Combinatorial chemistry ; Chromatography ; Stereochemistry ; Organic chemistry ; Electrode ; Polymer ; Physical chemistry ; Electrochemistry Axial and Atropisomeric Chirality Synthesis ; Molecular spectroscopy and chirality ; Analytical Chemistry and Chromatography
Authors: T Madhuri | E. Ramesh Babu | B. Uma | B. Muni Lakshmi
Source: Materials Today Proceedings (article, 2021-05-15)
Field: Materials Science — Materials Chemistry

Big-data driven approaches in materials science for real-time detection and prevention of fraud Big data ; Data science ; Computer science ; Data mining Machine Learning in Materials Science ; Mineral Processing and Grinding ; Big Data and Business Intelligence
Authors: Ethan F. Bull-Vulpe | Marc Riera | Andreas Goetz | Francesco Paesani
Source:  (preprint, 2021-07-16)
Field: Materials Science — Materials Chemistry

MB-Fit: Software Infrastructure for Data-Driven Many-Body Potential Energy Functions Many-body potential energy functions (MB-PEFs), which integrate data-driven representations of many-body short-range quantum mechanical interactions with physics-based representations of many-body polarization and long-range interactions, have recently been shown to provide high accuracy in the description of molecular interactions, from the gas to the condensed phase. Here, we present MB-Fit, a software infrastructure for the auto- mated development of MB-PEFs for generic molecules within the TTM-nrg (“Thole-type model energy”) and MB-nrg (“many-body energy”) theoretical frameworks. Besides providing all the necessary computational tools for generating TTM-nrg and MB-nrg PEFs, MB-Fit provides a seamless interface with the MBX software, a many-body energy/force calculator for computer simulations. Given the demonstrated accuracy of the MB-PEFs, we believe that MB-Fit will enable routine, predictive computer simulations of generic (small) molecules in the gas, liquid, and solid phases, including, but not limited to, the modeling of isomeric equilibria in molecular clusters, solvation processes, molecular crystals, and phase diagrams. Software ; Computer science ; Range (aeronautics) ; Calculator ; Potential energy ; Statistical physics ; Solvation ; Computational science ; Physics ; Molecule ; Materials science ; Quantum mechanics Machine Learning in Materials Science ; Phase Equilibria and Thermodynamics ; Advanced Chemical Physics Studies
Authors: Wei Feng | You Zhou | Hongna Xing | Shuai Chang | Juan Feng | Zhenhua Shi | Yan Zong | Xiuhong Zhu | Xinghua Li | Xinliang Zheng
Source: Journal of Materials Science Materials in Electronics (article, 2021-06-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Hydrothermal synthesis of nitrogen-doped graphene as lightweight and high-efficient electromagnetic wave absorbers Graphene ; Materials science ; Reflection loss ; Dielectric ; Electromagnetic radiation ; Absorption (acoustics) ; Doping ; Miniaturization ; Nitrogen ; Optoelectronics ; Nanotechnology ; Composite material ; Optics ; Composite number ; Chemistry Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Metamaterials and Metasurfaces Applications
Authors: Raymond Plante | Chandler A. Becker | Andrea Medina-Smith | Kevin G. Brady | Alden Dima | Benjamin Long | Laura M. Bartolo | James A. Warren | R. J. Hanisch
Source: Data Science Journal (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Implementing a Registry Federation for Materials Science Data Discovery As a result of a number of national initiatives, we are seeing rapid growth in the data important to materials science that are available over the web. Consequently, it is becoming increasingly difficult for researchers to learn what data are available and how to access them. To address this problem, the Research Data Alliance (RDA) Working Group for International Materials Science Registries (IMRR) was established to bring together materials science and information technology experts to develop an international federation of registries that can be used for global discovery of data resources for materials science. A resource registry collects high-level metadata descriptions of resources such as data repositories, archives, websites, and services that are useful for data-driven research. By making the collection searchable, it aids scientists in industry, universities, and government laboratories to discover data relevant to their research and work interests. We present the results of our successful piloting of a registry federation for materials science data discovery. In particular, we out a blueprint for creating such a federation that is capable of amassing a global view of all available materials science data, and we enumerate the requirements for the standards that make the registries interoperable within the federation. These standards include a protocol for exchanging resource descriptions and a standard metadata schema for encoding those descriptions. We summarize how we leveraged an existing standard (OAI-PMH) for metadata exchange. Finally, we review the registry software developed to realize the federation and describe the user experience. Interoperability ; Metadata ; Computer science ; Blueprint ; World Wide Web ; Data science ; Data discovery ; Engineering Machine Learning in Materials Science ; Advanced Materials Characterization Techniques ; Research Data Management Practices
Authors: Zeng Yi | He Cao | Qiubao Ouyang | Quan Qian
Source: Materials Today Communications (article, 2021-04-21)
Field: Materials Science — Materials Chemistry

Multi-task learning and data augmentation for negative thermal expansion materials property prediction Task (project management) ; Generalizability theory ; Property (philosophy) ; Preprocessor ; Machine learning ; Computer science ; Artificial intelligence ; Random forest ; Support vector machine ; Materials informatics ; Data mining ; Regression ; Data pre-processing ; Data point ; Statistics ; Health informatics ; Mathematics Thermal Expansion and Ionic Conductivity ; Concrete Properties and Behavior ; Thermodynamic and Structural Properties of Metals and Alloys
Authors: Xuehua Lu | Wenbin Li | Zhihui Zhu | Yongqiang Hu | Ziyi Tang | Wenpeng Zhang | Ke Liu | Yarong Su | Jie Zheng | Weidong Chen | Mingjun Tang | Zhengwei Xie | Yijia Huang | Ling Li
Source: Advanced Theory and Simulations (article, 2021-12-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Classification and Inverse Design of Metasurface Absorber in Visible Band Abstract Metasurface absorber (MA) has been a research hotspot in the field of artificial electromagnetic structural material due to its dual advantages of high performance and compact design. Usually, the design of MA depends on the designer's professional knowledge, experience and physical inspiration. The desired optical response can be obtained by using electromagnetic simulation software to carry out hundreds or thousands of numerical calculations. Thus, it is still a challenge to quickly retrieve the optimal structure according to the desired optical response and realize the on‐demand inverse design. Besides, limited by the inner physics of the MA, it is not always possible to find the structural parameters corresponding to the desired spectrum. This paper not only takes the planar geometry and thickness of the structures into account but also realizes the probability classification of the desired spectra through the classification network. According to the classification results, the prediction network of the corresponding is selected to realize the on‐demand inverse design of MA. The proposed network model can design MA rapidly and accurately in a data‐driven way and can be flexibly applied to the design of other data‐enabled photonic devices, which is promising to become a comprehensive and effective design tool. Inverse ; Computer science ; Planar ; Software ; Inverse problem ; Photonics ; Field (mathematics) ; Computer engineering ; Electronic engineering ; Optics ; Engineering ; Mathematics ; Physics ; Geometry ; Computer graphics (images) Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Photonic Crystals and Applications