jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mahmoud Kandeel | Abdulla Al‐Taher | Byoung Kwon Park | Hyung‐Joo Kwon | Mohammed Al‐Nazawi
Source: Journal of Medical Virology (article, 2020-04-24)
Field: Materials Science — Polymers and Plastics

A pilot study of the antiviral activity of anionic and cationic polyamidoamine dendrimers against the Middle East respiratory syndrome coronavirus The Middle East respiratory syndrome coronavirus (MERS-CoV) is an emerging virus that causes infection with a potentially fatal outcome. Dendrimers are highly branched molecules that can be added to antiviral preparations to improve their delivery, as well as their intrinsic antiviral activity. Studies on identifying anti-MERS-CoV agents are few. Three types of polyanionic dendrimers comprising the terminal groups sodium carboxylate (generations 1.5, 2.5, 3.5, and 4.5), hydroxyl (generations 2, 3, 4, and 5), and succinamic acid (generations 2, 3, 4, and 5) and polycationic dendrimers containing primary amine (generations 2, 3, 4, and 5) were used to assess their antiviral activity with the MERS-CoV plaque inhibition assay. The hydroxyl polyanionic set showed a 17.36% to 29.75% decrease in MERS-CoV plaque formation. The most potent inhibition of MERS-CoV plaque formation was seen by G(1.5)-16COONa (40.5% inhibition), followed by G(5)-128SA (39.77% inhibition). In contrast, the cationic dendrimers were cytotoxic to Vero cells. Polyanionic dendrimers can be added to antiviral preparations to improve the delivery of antivirals, as well as the intrinsic antiviral activity. Dendrimer ; Middle East respiratory syndrome coronavirus ; Vero cell ; Cationic polymerization ; Chemistry ; Virology ; Amine gas treating ; Cytotoxicity ; In vitro ; Coronavirus disease 2019 (COVID-19) ; Combinatorial chemistry ; Biochemistry ; Biology ; Medicine ; Organic chemistry Dendrimers and Hyperbranched Polymers ; RNA Interference and Gene Delivery ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Elisabeth Sitte | Mathias O. Senge
Source: European Journal of Organic Chemistry (review, 2020-02-25)
Field: Materials Science — Materials Chemistry

The Red Color of Life Transformed – Synthetic Advances and Emerging Applications of Protoporphyrin IX in Chemical Biology Protoporphyrin IX (PPIX) is the porphyrin scaffold of heme b, a ubiquitous prosthetic group of proteins responsible for oxygen binding (hemoglobin, myoglobin), electron transfer (cytochrome c) and catalysis (cytochrome P450, catalases, peroxidases). PPIX and its metallated derivatives frequently find application as therapeutic agents, imaging tools, catalysts, sensors and in light harvesting. The vast toolkit of accessible porphyrin functionalization reactions enables easy synthetic modification of PPIX to meet the requirements for its multiple uses. In the past few years, particular interest has arisen in exploiting the interaction of PPIX and its synthetic derivatives with biomolecules such as DNA and heme-binding proteins to evolve molecular devices with new functions as well as to uncover potential therapeutic toeholds. This review strives to shine a light on the most recent developments in the synthetic chemistry of PPIX and its uses in selected fields of chemical biology. Protoporphyrin IX ; Chemistry ; Chemical biology ; Polymer science ; Computational biology ; Biochemistry ; Organic chemistry ; Biology Porphyrin and Phthalocyanine Chemistry ; Advanced biosensing and bioanalysis techniques ; DNA and Nucleic Acid Chemistry
Authors: Israel González de Torre | Matilde Alonso | José Carlos Rodríguez‐Cabello
Source: Frontiers in Bioengineering and Biotechnology (review, 2020-06-30)
Field: Materials Science — Biomaterials

Elastin-Based Materials: Promising Candidates for Cardiac Tissue Regeneration Stroke and cardiovascular episodes are still some of the most common diseases worldwide, causing millions of deaths and costing billions of Euros to healthcare systems. The use of new biomaterials with enhanced biological and physical properties has opened the door to new approaches in cardiovascular applications. Elastin-based materials are biomaterials with some of the most promising properties. Indeed, these biomaterials have started to yield good results in cardiovascular and angiogenesis applications. In this review, we explore the latest trends in elastin-derived materials for cardiac regeneration and the different possibilities that are being explored by researchers to regenerate an infarcted muscle and restore its normal function. Elastin-based materials can be processed in different manners to create injectable systems or hydrogel scaffolds that can be applied by simple injection or as patches to cover the damaged area and regenerate it. Such materials have been applied to directly regenerate the damaged cardiac muscle and to create complex structures, such as heart valves or new bio-stents that could help to restore the normal function of the heart or to minimize damage after a stroke. We will discuss the possibilities that elastin-based materials offer in cardiac tissue engineering, either alone or in combination with other biomaterials, in order to illustrate the wide range of options that are being explored. Moreover, although tremendous advances have been achieved with such elastin-based materials, there is still room for new approaches that could trigger advances in cardiac tissue regeneration. Elastin ; Regeneration (biology) ; Tissue engineering ; Biomedical engineering ; Computer science ; Medicine ; Pathology ; Biology ; Cell biology Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine ; Connective tissue disorders research
Authors: Yun Zhang | Xiaojie Xu
Source: International Journal of Quantum Chemistry (article, 2020-10-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Machine learning lattice parameters of monoclinic double perovskites Abstract Monoclinic double perovskites, such as A 2 B′B″O 6 , exhibit a wide range of unique electronic, magnetic, and optical properties, depending on the alloying elements, ordering, and lattice distortion. Four lattice constants, a , b , c , and β , can vary due to the ionic radii of alloying elements, which represent the compression, expansion, and tilting of octahedra in the crystal structure. In the current study, we develop the Gaussian process regression model to shed light on relationships between effective ionic radii and lattice constants for monoclinic double perovskites. The model is highly accurate and stable, contributing to fast, low‐cost estimations of lattice constants. Monoclinic crystal system ; Lattice constant ; Ionic radius ; Lattice (music) ; Ionic bonding ; Octahedron ; Crystal structure ; Materials science ; Condensed matter physics ; Crystallography ; Chemistry ; Ion ; Physics ; Optics ; Diffraction Multiferroics and related materials ; Perovskite Materials and Applications ; Magnetic and transport properties of perovskites and related materials
Authors: Constantinos G. Neochoritis | Tryfon Zarganes‐Tzitzikas | Kallia Katsampoxaki-Hodgetts | Alexander Dömlingꝉ
Source: Journal of Chemical Education (article, 2020-08-31)
Field: Chemistry — Organic Chemistry

Multicomponent Reactions: “Kinderleicht” A demonstration experiment of the synthesis of a novel tetrazole derivative via a multicomponent reaction (Ugi tetrazole four component reaction, UT-4CR) bearing a luminol moiety and a subsequent exploitation of its chemiluminescent properties is described. A complex product is generated in just one simple step, so simple that children can do it: "kinderleicht", German for dead easy. Students are stimulated, inspired, and involved in a multilevel active learning process using the Steps to Inquiry framework as a metacognitive tool that raises student awareness regarding scientific process and prompts them to ask their own questions discussing the merits of a mechanism and evaluating its effectiveness before they start their own cycles of inquiry. Tetrazole ; Chemistry ; Moiety ; Combinatorial chemistry ; Process (computing) ; Derivative (finance) ; Simple (philosophy) ; Component (thermodynamics) ; Computer science ; Mathematics education ; Organic chemistry ; Psychology ; Epistemology ; Philosophy ; Programming language Multicomponent Synthesis of Heterocycles ; Chemical Synthesis and Analysis ; Microwave-Assisted Synthesis and Applications
Authors: Binaya Kumar Sahu | Aradhana Dwivedi | Kuntal Kumar Pal | Ramanathaswamy Pandian | Sandip Dhara | Arindam Das
Source: Applied Surface Science (article, 2020-09-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Optimized Au NRs for efficient SERS and SERRS performances with molecular and longitudinal surface plasmon resonance Rhodamine 6G ; Surface plasmon resonance ; Nanorod ; Resonance (particle physics) ; Raman spectroscopy ; Materials science ; Raman scattering ; Plasmon ; Resonance Raman spectroscopy ; Laser ; Surface-enhanced Raman spectroscopy ; Nanoparticle ; Analytical Chemistry (journal) ; Nanotechnology ; Optoelectronics ; Chemistry ; Optics ; Molecule ; Atomic physics Gold and Silver Nanoparticles Synthesis and Applications ; Protein Interaction Studies and Fluorescence Analysis ; Plasmonic and Surface Plasmon Research
Authors: Tong Wu | Mingzi Sun | Bolong Huang
Source: InfoMat (article, 2020-02-17)
Field: Materials Science — Materials Chemistry

Strain modulation of phase transformation of noble metal nanomaterials Abstract Noble metals have been extensively studied owing to their high chemical stability and outstanding catalytic properties in various important reactions. However, their large‐scale application of noble metals is still challenged by their high expense and scarcity on the earth, as well as the yet insufficient activity to give a satisfying performance. For decades, enormous research efforts have been devoted to the nanoengineering of noble metal nanocrystals, such as the size‐, composition‐, shape‐, and/or morphology‐controlled syntheses, and impressive advances have been achieved. Meanwhile, the discovery that the crystal structure of noble metal nanocrystals also has a significant impact on their properties opened a new pathway that modulates the crystal phases of noble metals to achieve better properties. Among the feasible methods for crystal phase transformation, the presence of strain is not negligible. Strain generally has two roles: the driving force of the phase transformation and/or the origin of the distinct properties of the new crystal structure. Strain effect on noble metals has also been extensively studied due to its capability of fine‐tuning the surface catalytic activity. Therefore, combining the two hot research trends together, a possible research pathway is emerging. That is, utilizing the potential synergistic effect between novel crystal phases and the subsequent lattice strain to boost the performance of noble metal nanocrystal even further. Herein, a brief summary of the currently discovered noble metal phases and strain effect and the introduction of strain related phase modulation techniques along with the catalytic applications will be presented. Finally, a brief conclusion and future perspective is given. image Noble metal ; Materials science ; Nanomaterials ; Nanoengineering ; Nanocrystal ; Nanotechnology ; Catalysis ; Strain engineering ; Phase (matter) ; Crystal (programming language) ; Metal ; Chemical physics ; Chemistry ; Metallurgy ; Computer science MXene and MAX Phase Materials ; Advanced Memory and Neural Computing ; Nanocluster Synthesis and Applications
Authors: Linlin Zhang | Sheng Tong | Qingbo Zhang | Gang Bao
Source: ACS Applied Nano Materials (article, 2020-06-25)
Field: Materials Science — Biomaterials

Lipid-Encapsulated Fe<sub>3</sub>O<sub>4</sub> Nanoparticles for Multimodal Magnetic Resonance/Fluorescence Imaging Magnetic resonance imaging (MRI) and fluorescence imaging (FI) are widely used in disease detection, diagnosis, and image-guided therapy. Dual-modality MRI/FI probes can provide a unified imaging platform for examining diseases at different spatial scales and resolutions. Here, we show that a library of MRI/FI nanoprobes can be generated through three orthogonal assembly processes: encapsulation of magnetic nanoparticles (MNP) in phospholipids and phospholipid-PEG copolymers, physical adsorption of dialkylcarbocyanine dyes, and surface bioconjugation of targeting ligands. The three molecular assembly processes can be independently optimized, facilitating the fine-tuning of individual components of the nanoprobes. In particular, the DiI/DiR/MNP nanoprobes provide stable and high signal contrast in MRI full body scan, in vivo/ex vivo near-infrared fluorescence imaging, and fluorescence microscopy, demonstrating the potential applications of the nanoprobes in coherent tumor diagnostic imaging, intraoperative imaging, and tumor biopsy. Our approach provides a general lipid-based nanofabrication strategy for the rational design of multimodal imaging probes. Magnetic resonance imaging ; Bioconjugation ; Fluorescence-lifetime imaging microscopy ; Molecular imaging ; Materials science ; Fluorescence ; Nanotechnology ; Nanoparticle ; Preclinical imaging ; Ex vivo ; Magnetic resonance spectroscopic imaging ; Magnetic nanoparticles ; Nanoprobe ; Biomedical engineering ; In vivo ; Nuclear magnetic resonance ; Radiology ; Optics ; Medicine ; Physics Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Advanced biosensing and bioanalysis techniques
Authors: Marta Mon | Rosaria Bruno | Sergio Sanz‐Navarro | Cristina Negro | Jesús Ferrando‐Soria | Lucia Bartella | Leonardo Di Donna | Mario Prejanò | Tiziana Marino | Antonio Leyva‐Pérez | Donatella Armentano | Emilio Pardo
Source: Nature Communications (article, 2020-06-17)
Field: Chemistry — Inorganic Chemistry

Hydrolase–like catalysis and structural resolution of natural products by a metal–organic framework The exact chemical structure of non-crystallising natural products is still one of the main challenges in Natural Sciences. Despite tremendous advances in total synthesis, the absolute structural determination of a myriad of natural products with very sensitive chemical functionalities remains undone. Here, we show that a metal-organic framework (MOF) with alcohol-containing arms and adsorbed water, enables selective hydrolysis of glycosyl bonds, supramolecular order with the so-formed chiral fragments and absolute determination of the organic structure by single-crystal X-ray crystallography in a single operation. This combined strategy based on a biomimetic, cheap, robust and multigram available solid catalyst opens the door to determine the absolute configuration of ketal compounds regardless degradation sensitiveness, and also to design extremely-mild metal-free solid-catalysed processes without formal acid protons. Catalysis ; Supramolecular chemistry ; Hydrolysis ; Chemistry ; Metal-organic framework ; Hydrolase ; Absolute configuration ; Metal ; Glycosyl ; Molecule ; Crystal structure ; Combinatorial chemistry ; Organic chemistry ; Adsorption ; Nanotechnology ; Materials science ; Enzyme Metal-Organic Frameworks: Synthesis and Applications ; Carbon dioxide utilization in catalysis ; Crystallography and molecular interactions
Authors: Yiliang Wang | Yicheng Zhang | Zhixuan Zhou | Ryan T. VanderLinden | Bin Li | Bo Song | Xiaopeng Li | Lei Cui | Jian Li | Xueshun Jia | Jianhui Fang | Chunju Li | Peter J. Stang
Source: Nature Communications (article, 2020-06-01)
Field: Chemistry — Organic Chemistry

A cyclic bis[2]catenane metallacage Catenated cages represent chemistry's challenging synthetic targets because a three-dimensional assembly is necessary for their formation. Herein, a cyclic bis[2]catenane is constructed through the coordination-driven self-assembly of the interlocked bis-metallacage, by the 90° Pt(II) heteroligation of the endo-functionalized double-bridged tweezer bearing pyridyl moieties and the tetra-carboxylated linker. NMR spectrometry, X-ray crystallography and mass spectrometry confirm the formation of a cyclic bis[2]catenane with "∞"-shaped topology via a 14-component self-assembly. Particularly, reversibly responsive transformation between the bis[2]catenane and the bis-metallacage can be realized by guest exchange, concentration effect and solvent effect. This work represents a novel example of a cyclic cage-based [2]catenane oligomer. Catenane ; Linker ; Chemistry ; Mass spectrometry ; Oligomer ; Crystallography ; Stereochemistry ; Combinatorial chemistry ; Polymer chemistry ; Molecule ; Organic chemistry ; Computer science Supramolecular Chemistry and Complexes ; Supramolecular Self-Assembly in Materials ; Molecular Sensors and Ion Detection
Authors: Ting Wang | Chao Zhang | Jie‐Yu Wang | Haiyan Li | Yan Duan | Zheng Liu | Jun Yan Lee | Xiao Hu | Shibo Xi | Yonghua Du | Shengnan Sun | Xianhu Liu | Jong‐Min Lee | Chuan Wang | Zhichuan J. Xu
Source: Journal of Catalysis (article, 2020-07-20)
Field: Materials Science — Materials Chemistry

The interplay between the suprafacial and intrafacial mechanisms for complete methane oxidation on substituted LaCoO3 perovskite oxides Perovskite (structure) ; Catalysis ; Chemistry ; Methane ; Metal ; Rational design ; Inorganic chemistry ; Work (physics) ; Anaerobic oxidation of methane ; Photochemistry ; Nanotechnology ; Materials science ; Thermodynamics ; Crystallography ; Organic chemistry ; Physics Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Electrocatalysts for Energy Conversion
Authors: Canio Scarfiello | Mariangela Bellusci | L. Pilloni | Daniela Pietrogiacomi | A. La Barbera | Francesca Varsano
Source: International Journal of Hydrogen Energy (article, 2020-10-26)
Field: Materials Science — Materials Chemistry

Supported catalysts for induction-heated steam reforming of methane Ni60Co40 nanoparticles supported on γ-Al2O3 capable of simultaneously catalysing the steam reforming reaction of methane and supplying in-situ the heat necessary to activate the reaction by induction heating, have been synthesized and characterized. Energy is remotely and promptly supplied by an alternating radiofrequency magnetic field (induction heating system) to supported nanoparticles that act as dissipating agents by virtue of their ferromagnetic properties. The temperature reached on the Ni–Co based catalyst surface is high enough to obtain good catalytic performances for the steam methane reforming (SMR). By varying synthesis conditions, samples with two different metal loading (17 wt% and 30 wt%) and different particle size distribution were prepared and characterized. Experimental results evidence that the temperature reached on the catalyst surface is related to the metal loading and to the particles size distribution that strongly affect the ability of ferromagnetic nanoparticles to convert the externally applied radio frequency field into heat. Catalyst pellets proved their effectiveness reaching the temperature of 720 °C during SMR reaction and 80% methane conversion. Catalysis ; Steam reforming ; Methane ; Pellets ; Materials science ; Nanoparticle ; Chemical engineering ; Particle size ; Induction heating ; Methane reformer ; Metal ; Carbon dioxide reforming ; Ferromagnetism ; Particle (ecology) ; Particle-size distribution ; Nanotechnology ; Chemistry ; Metallurgy ; Syngas ; Hydrogen production ; Composite material ; Organic chemistry ; Condensed matter physics Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Oxidation Reactions
Authors: Nikolas H Claussen | B. Andrei Bernevig | Nicolas Regnault
Source: Physical review. B./Physical review. B (article, 2020-06-03)
Field: Materials Science — Materials Chemistry

Detection of topological materials with machine learning Databases compiled using ab initio and symmetry-based calculations now contain tens of thousands of topological insulators and topological semimetals. This makes the application of modern machine learning methods to topological materials possible. Using gradient boosted trees, we show how to construct a machine learning model which can predict the topology of a given existent material with an accuracy of 90%. Such predictions are orders of magnitude faster than actual ab initio calculations. We use machine learning models to probe how different material properties affect topological features. Notably, we observe that topology is mostly determined by the ``coarse-grained'' chemical composition and crystal symmetry and depends little on the particular positions of atoms in the crystal lattice. We identify the sources of our model's errors and we discuss approaches to overcome them. Topology (electrical circuits) ; Topological insulator ; Computer science ; Ab initio ; Symmetry (geometry) ; Artificial intelligence ; Machine learning ; Physics ; Mathematics ; Geometry ; Quantum mechanics Machine Learning in Materials Science ; Topological Materials and Phenomena ; Electronic and Structural Properties of Oxides
Authors: Zunyun Fu | Xutong Li | Zhaohui Wang | Zhaojun Li | Xiaohong Liu | Xiaolong Wu | Jihui Zhao | Xiaoyu Ding | Xiaozhe Wan | Feisheng Zhong | Dingyan Wang | Xiaomin Luo | Kaixian Chen | Hong Liu | Jiang Wang | Hualiang Jiang | Mingyue Zheng
Source: Organic Chemistry Frontiers (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Optimizing chemical reaction conditions using deep learning: a case study for the Suzuki–Miyaura cross-coupling reaction Deep learning was used to optimize chemical reactions with the quantum mechanical properties of chemical contexts and reaction conditions as inputs. The trained deep learning model determines optimal reaction conditions by <italic>in silico</italic> exploration of accessible reaction space. Chemistry ; Coupling reaction ; Reaction conditions ; Chemical reaction ; Quantum chemical ; Coupling (piping) ; Artificial intelligence ; Biochemical engineering ; Organic chemistry ; Computer science ; Catalysis ; Molecule ; Mechanical engineering ; Engineering Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation ; Catalytic Cross-Coupling Reactions
Authors: Yun Zhang | Xiaojie Xu
Source: Machine Learning with Applications (article, 2020-11-24)
Field: Materials Science — Materials Chemistry

Predictions of adsorption energies of methane-related species on Cu-based alloys through machine learning Recent studies show that the adsorption energy can be used as a descriptor of the catalytic activity in methane direct conversion. We develop Gaussian process regression models to predict DFT-calculated adsorption energies of CH4 related species – CH3 , CH2, CH, C, and H – on Cu-based alloys from elements’ readily available physical properties. As compared to conventional first-principle-based methods, the models are simple and fast to implement. They produce predictions with root mean squared errors of below 0.15 eV. The models also present numerical and statistical relationships between fundamental physiochemical parameters of doped elements and adsorption energies. Hence, they might be considered as efficient alternatives to the DFT approach for adsorption energy calculations, which allow for further assessments of certain solid catalysts’ catalytic performance. Adsorption ; Methane ; Catalysis ; Gaussian ; Materials science ; Thermodynamics ; Energy (signal processing) ; Biological system ; Statistical physics ; Chemistry ; Physical chemistry ; Computational chemistry ; Mathematics ; Physics ; Statistics ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysts for Methane Reforming