jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Miguel Valcárcel
Source: Journal of Nanomedicine & Nanotechnology (article, 2018-01-01)
Field: Materials Science — Biomaterials

Nanothera(g)nosis and Chemistry: A Fruitful Binomial The main purpose of this perspective article is to open the eyes of chemists to the great potential of Nanothera(g) nosis, an emerging branch in Medicine, and the crucial roles that they can play in this promising topic in an interdisciplinary atmosphere. The present and future situation of Nanothera(g)nosis in the Nanomedicine field are critically presented and discussed in this minireview by distilling the most relevant insights of this relatively recent but hot topic. After a contextualization of it, the updated generalities of Nanothera(g)nosis are deal with. The most frequent thera(g)noastic agents participating in this process as well as the main types of Nanothera(g)nosis processes according to several classification criteria are reported. A brief description of the potential impact of Nanothera(g)nosis in several relevant diseases are also presented. The crucial roles of Chemistry in the two bottle-necks of Nanothera(g)nosis namely the synthesis of isolated carrier nanothera(g)nositc agents and conjugated nanothera(g)nostic nanoparticles as well as the (bio)chemical analysis (i.e. quality assurance, monitoring of synthetic procedures and the characterization of final pharmaceutical drug) are outlined. Finally, some author´s reflections about the future of this emerging nanotechnology included. Binomial (polynomial) ; Computational biology ; Nanotechnology ; Chemistry ; Biology ; Mathematics ; Materials science ; Statistics Nanoparticle-Based Drug Delivery ; Biotechnology and Related Fields ; Click Chemistry and Applications
Authors: M N V S Viswanadha Murhty | Girija Sastry Vedula | Manikantan Syamala Kiran
Source: International Research Journal of Pharmacy (article, 2018-01-22)
Field: Chemistry — Organic Chemistry

DESIGN, SYNTHESIS AND CHARACTERIZATION OF NOVEL 3, 5- DINITRO PHENYL CLUBBED AZOLES AGAINST ACTIVE AND LATENT TUBERCULOSIS In the present study a novel series of 3,5-dinitrophenyl clubbed 1,2,4-triazoles and 1,3,4-oxadiazole derivatives have been designed, synthesized and characterized by IR, 1 H NMR and mass spectral analysis in order to target both active and latent tuberculosis. Synthesized compounds were evaluated for their preliminary anti tubercular activity against mycobacterium tuberculosis H37Rv strain by Microplate Alamar blue assay and cytotoxicity. Compounds with better selectivity index were tested against recombinant M.Tb H37Rv (pFCA-luxAB) strain by low oxygen recovery assay. Docking studies have been designed in order to find out the "best-fit" orientation of a ligand that binds to the given protein of interest. Among all the synthesized compounds 7F, 3F and 4C are effective against both active and latent tuberculosis. Chemistry ; Stereochemistry ; Combinatorial chemistry Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Huabin Zou
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2018-07-29)
Field: Chemistry — Spectroscopy

A theoretical approach for discriminating accurately intrinsic pattern of biological systems and recognizing three kind soybean proteomes Abstract proteomics is able to reveal plentiful information related to different physiological and pathological states of biology. Further, the determination of accurately proteomic pattern is the essential platform for deeply proteomic research. While this has been somewhat ignored so far. In this article the quantitative standard P g =61%, a biological similarity constant for discriminating accurately intrinsic proteomic patterns was established depending on biological common heredity and variation information equation in symmetric variation state. On the other hand, a novel theoretical method was proposed for linearly dividing nonlinear data sequence into linear segments. The proteomes of three kind soybeans were precisely distinguished from one another by analyzing their infrared fingerprint spectra relying on this theoretically systemic approach. Additionally, methods employed in this paper enable us to quickly, accurately and quantitatively determine the proteomic patterns without using any prior knowledge and learning samples, and without using electrophoresis, high performance liquid chromatography-mass spectrometry techniques, which are high cost, time-consuming. This approach provide us with an excellent one for quickly accurate determining biological species, physiological states and diagnosing pathological states based on proteomes. Proteome ; Similarity (geometry) ; Proteomics ; Pattern recognition (psychology) ; Computer science ; Variation (astronomy) ; Fingerprint (computing) ; Artificial intelligence ; Biological system ; Computational biology ; Biology ; Bioinformatics ; Physics Advanced Proteomics Techniques and Applications ; Identification and Quantification in Food ; Metabolomics and Mass Spectrometry Studies
Authors: Jun‐Bo Chen | Cen Zhou | Ru‐Qiang Lu | Xinchang Wang | Hang Qu | Mithu Saha | Haoliang Liu | Hui Zhang | Xiaoyu Cao
Source: Chemistry - A European Journal (article, 2018-10-18)
Field: Materials Science — Materials Chemistry

Triindolo‐Truxene Derivatives: Design, Synthesis, and Fine‐Tuning of Electronic Properties and Molecular Assembly through Molecular Engineering Triindolo-truxene, a C<sub>3</sub> -symmetric molecule with a large π-conjugated plane, has six methylene carbon atoms and three aromatic carbon atoms that can be facilely functionalized. Herein, butyl, carbonyl, cyano, and/or malononitrile groups were introduced at six methylene carbon atoms (6-, 14-, 22- or 8-, 16-, 24-positions) and/or three aromatic carbon atoms (2-, 10-, and 18-positions) of triindolo-truxene to produce eight derivatives. Their photophysical properties, electrochemical properties, and molecular assembly can be effectively modulated by substituents and substitution patterns. Incorporation of electron-deficient groups led to redshifts in both the absorption and emission of these derivatives and also lowered their HOMO and LUMO levels. Different substitution patterns resulted in the different intramolecular donor-acceptor interactions. Electron-deficient substituents at the methylene carbon atoms in the 6-, 14-, and 22-positions led to intramolecular charge transfer from the fluorene arms to the truxene core, whereas the corresponding substitutions at the methylene carbon atoms in the 8-, 16-, and 24-positions resulted in intramolecular charge transfer from the truxene core to the fluorene arms. The molecular packing in single crystals and molecular aggregation in solution are also influenced by the substituents and substitution patterns. This work provides a straightforward strategy to alter the properties of triindolo-truxene. Intramolecular force ; Fluorene ; Methylene ; Chemistry ; HOMO/LUMO ; Molecule ; Molecular engineering ; Carbon fibers ; Photochemistry ; Conjugated system ; Crystallography ; Materials science ; Stereochemistry ; Polymer ; Organic chemistry Luminescence and Fluorescent Materials ; Organic Electronics and Photovoltaics ; Organic Light-Emitting Diodes Research
Authors: Hong Liu | Houyu Zhang | Zhonghan Hu | Hu‐Jun Qian | Zhong‐Yuan Lu
Source: Scientia Sinica Chimica (article, 2018-08-28)
Field: Chemistry — Organic Chemistry

Interactions between self-assembly building blocks and theirtheoretical design in supramolecular systems One of the most important applications in supramolecular systems is to design self-assembly building blocks and fine-tune their interactions in a cooperative way, and then fabricate function materials with unusual electro-optical or self-healing properties.To meet this challenge, it is indispensable to understand different types of non-covalent interactions at a microscopic scale, accurately describe the system with enough knowledge on its free energy, and suitably design self-assembly building blocks.In this article, we review our recent progress on the quantum chemistry calculations of several types of non-covalent interactions, the new theoretical treatment on electrostatic interaction in molecular modeling, the microscopic characteristics of polymer-grafted nanoparticles, and the factors controlling the self-assembly structure in polymer/nanoparticle composites. Supramolecular chemistry ; Nanotechnology ; Self-assembly ; Covalent bond ; Nanoparticle ; Materials science ; Function (biology) ; Design elements and principles ; Polymer ; Non-covalent interactions ; Computer science ; Chemistry ; Molecule Surfactants and Colloidal Systems ; Polymer composites and self-healing ; Ionic liquids properties and applications
Authors: Sung‐Tae Kim | Sungkyoung Choi | Jung‐Hwan Yoon | Youngsoo Kim | Seungyeoun Lee | Taesung Park
Source: BMC Bioinformatics (article, 2018-08-01)
Field: Chemistry — Spectroscopy

Drug response prediction model using a hierarchical structural component modeling method Using data from a cohort of liver cancer patients, we then "fine-tuned" our model to successfully predict drug responses, as demonstrated by a high area under the curve (AUC) score. Such drug response prediction models may eventually find clinical translation in identifying individual patients likely to respond to specific therapies. Computational biology ; Structural equation modeling ; Computer science ; Component (thermodynamics) ; Bioinformatics ; Data mining ; Biology ; Machine learning ; Physics Advanced Proteomics Techniques and Applications ; Computational Drug Discovery Methods ; Metabolomics and Mass Spectrometry Studies
Authors: Tom Kunde | Worarin Meesorn | Christoph Weder | Hans G. Börner
Source: Macromolecular Rapid Communications (article, 2018-10-15)
Field: Materials Science — Biomaterials

Expanding the Material Space of Biosustainable Poly(sophorolipids) by Modular Functionalization A general strategy to modify the structurally interesting poly(lactonic sophorolipid) (Poly(LSL)), a polymer derived from the biobased sophorolipid monomer, is presented. Effective backbone modification is achieved via a triazolinedione (TAD)-ene-reaction. This enables the straightforward introduction of various functionalities to the double bond in the fatty acid segment of the Poly(LSL). The reaction occurs quantitatively in stoichiometric ratios up to a targeted functionalization degree of 50% and complete functionalization of all double bonds is feasible when three equivalents excess of the TAD moiety with respect to the double bonds are used. It is shown that the thermal and mechanical properties of the modified polymers can be tailored via type and degree of functionalization. The exploited TAD ligation fulfills the criteria of an economic and efficient reaction, making the presented modification strategy straightforward to fine-tune the material properties and extending the applicability of Poly(LSL) as a material. Surface modification ; Modular design ; Materials science ; Space (punctuation) ; Polymer science ; Polymer chemistry ; Composite material ; Chemical engineering ; Computer science ; Engineering biodegradable polymer synthesis and properties ; Advanced Polymer Synthesis and Characterization ; Synthetic Organic Chemistry Methods
Authors: Dekun Ji | Baojie Wang | Ting Yue | Xiaoping Li | Xiaotong Mi | Honghai Liu | Hongtao Liu | Xionghou Gao
Source: Industrial & Engineering Chemistry Research (article, 2018-07-10)
Field: Materials Science — Materials Chemistry

Zeolite Beta Precursors as Building Units toward Enhancing the Microporosity Fraction of Mesoporous Aluminosilicates Our group has reported the synthesis of hydrothermally stable mesoporous aluminosilicates (MAs) by self-assembly of triblock copolymers and zeolite Y precursors. However, degradation of zeolite Y precursors in the acidic synthesis system will inevitably lead to low microporosity fraction of final products. Development of a facile route to obtain MAs simultaneously with high hydrothermal stability and microporosity fraction is still a great challenge. Herein, we employ zeolite Beta precursors as building units to solve this problem. In this strategy, zeolite Beta precursors were more stable than zeolite Y precursors in the acidic synthesis system due to the presence of organic directing agent TEAOH, which would result in more microporosity implanted into the framework of MAs. By fine-tuning the assembly time, the microporosity fraction could be adjusted in a range of 38.7%–52.9%. In addition, the synthesized MAs maintain well-resolved crystal patterns, high surface area, and pore volume even after a severe hydrothermal treatment. Zeolite ; Aluminosilicate ; Mesoporous material ; Hydrothermal circulation ; Hydrothermal synthesis ; Chemical engineering ; Materials science ; Fraction (chemistry) ; Microporous material ; Chemistry ; Organic chemistry ; Catalysis ; Composite material Mesoporous Materials and Catalysis ; Zeolite Catalysis and Synthesis ; Layered Double Hydroxides Synthesis and Applications
Authors: Ge Yang | Jianlong Ji | Qiang Zhang | Zhongyun Yuan | Aoqun Jian | Xing Yang | Gaokeng Xiao | Wendong Zhang | Shengbo Sang
Source: Nanotechnology (article, 2018-11-30)
Field: Materials Science — Materials Chemistry

Zero-energy-state-oriented tunability of spin polarization in zigzag-edged bowtie-shaped graphene nanoflakes under an electric field A comprehensive first-principles study of the correlation between zero-energy states and the tunability of the spin-selective semiconducting properties of zigzag-edged bowtie-shaped graphene nanoflakes under an electric field is presented for the first time. We demonstrate that the spin degenerate semiconducting ground state can be lifted by the electric field. In particular, we find that the number of zero-energy states ('the nullity') defined by the structural configuration determines the complexity and efficiency of the tunability of spin polarization. The fine-tuning of spin-dependent properties by the electric field originates from the manipulation of spin-polarized molecular orbital energies. We expect this study to aid the design of more effective and controllable low-dimensional molecular spintronics. Zigzag ; Spintronics ; Electric field ; Materials science ; Condensed matter physics ; Degenerate energy levels ; Graphene ; Polarization (electrochemistry) ; Spin (aerodynamics) ; Spin polarization ; Spin states ; Zero field splitting ; Ground state ; Nanotechnology ; Physics ; Ferromagnetism ; Quantum mechanics ; Electron Graphene research and applications ; Molecular Junctions and Nanostructures ; Quantum and electron transport phenomena
Authors: Andreas Scheitler | Felix C. Friedel | Ralph Puchta | Carlos Dücker‐Benfer | Ivana Ivanović‐Burmazović
Source: Zeitschrift für anorganische und allgemeine Chemie (article, 2018-06-01)
Field: Chemistry — Inorganic Chemistry

Synthetic Access to Derivatized Mn‐Pyane as a Redox‐modulated Pool of SODm In this work, four derivatives of the pentaazamacrocyclic Mn‐pyane [pyane = trans ‐2,13‐dimethyl‐3,6,9,12,18‐pentaazabicyclo[12.3.1]‐octadeca‐1(18),14,16‐triene] complex were synthesized and characterized, carrying small substituents at the pyridine ring that allow fine‐tuning of the manganese centered redox potential, without significant change to the overall complex arrangement that is crucial for a correct comparison regarding their superoxide dismutase mimetic (SODm) capabilities. The crystal structure of the seven‐coordinate OMe‐substituted Mn‐pyane complex was obtained. The synthesized complexes will serve for future investigations related to an effect of complex redox potentials on their mechanistic behavior within SOD catalysis. Redox ; Manganese ; Ring (chemistry) ; Pyridine ; Chemistry ; Superoxide dismutase ; Catalysis ; Stereochemistry ; Combinatorial chemistry ; Crystallography ; Inorganic chemistry ; Medicinal chemistry ; Enzyme ; Biochemistry ; Organic chemistry Metal-Catalyzed Oxygenation Mechanisms ; Oxidative Organic Chemistry Reactions ; Metalloenzymes and iron-sulfur proteins
Authors: Caitlin Walde | R. A. Ristau | Danielle L. Cote
Source: MethodsX (article, 2018-01-01)
Field: Materials Science — Ceramics and Composites

Automated 3D EBSD for metallic powders Metallic powders are commonly used in additive manufacturing processes. While their post-process consolidated properties are widely studied, there is little research on the properties of the powders prior to consolidation. Understanding the powder characteristics before use in additive manufacturing processes could lead to fine-tuning properties of additively manufactured materials. The three-dimensional grain structure of metals can be useful in predicting their properties and microstructure. Powder particles are much smaller and more difficult to fixture and polish than their bulk counterparts, hence typical protocols are difficult to use when serially sectioning them. This method describes a recommendation as to how to fixture, mill, and image metallic powder particles using a Xe P-FIB to mill and take EBSD measurements. It is based on milling and imaging techniques used for bulk materials, but with the specific advantage of how to fixture the powder sample. Our modifications include: •the method of fixturing the specimen to the holder.•the method of protecting the sample during milling. Electron backscatter diffraction ; Materials science ; Metal ; Metallurgy ; Mineralogy ; Geology ; Microstructure Advanced ceramic materials synthesis ; Advanced materials and composites ; Injection Molding Process and Properties
Authors: Goedele Roos | Ramón Alain Miranda‐Quintana | Marco Martínez González
Source: The Journal of Physical Chemistry B (article, 2018-07-24)
Field: Chemistry — Organic Chemistry

How Biochemical Environments Fine-Tune a Redox Process: From Theoretical Models to Practical Applications In this study, we give a new physical insight into how enzymatic environments influence a redox process. This is particularly important in a biochemical context, in which oxidoreductase enzymes and low-molecular-weight cofactors create a microenvironment, fine-tuning their specific redox potential. We present a new theoretical model, quantitatively backed up by quantum chemically calculated data obtained for key biological sulfur-based model reactions involved in preserving the cellular redox homeostasis during oxidative stress. We show that environmental effects can be quantitatively predicted from the thermodynamic cycle linking ΔΔ G(OX/RED)<sub>ref-ligand</sub> values to the differential interaction energy ΔΔ G<sub>int</sub> of the reduced and oxidized species with the environment. Our obtained data can be linked to hydrogen-bond patterns found in protein active sites. The thermodynamic model is further understood in the framework of molecular orbital theory. The key insight of this work is that the intrinsic properties of neither a redox couple nor the interacting environment (e.g., ligand) are enough by themselves to uniquely predict reduction potentials. Instead, system-environment interactions need to be considered. This study is of general interest as redox processes are pivotal to empower, protect, or damage organisms. Our presented thermodynamic model allows a pragmatically evaluation on the expected influence of a particular environment on a redox process, necessary to fully understand how redox processes take place in living organisms. Redox ; Process (computing) ; Chemistry ; Biochemical engineering ; Computer science ; Biological system ; Nanotechnology ; Biophysics ; Materials science ; Engineering ; Biology ; Inorganic chemistry Free Radicals and Antioxidants ; Photosynthetic Processes and Mechanisms ; Redox biology and oxidative stress
Authors: Masashi Uebe | Kenji Kawashima | Akihiro Itô
Source: Chemistry - A European Journal (article, 2018-10-04)
Field: Materials Science — Materials Chemistry

5,12‐Diaminotetracenes: The Impact of Orbital Interactions between the Acene π System and Amino Groups on Their Electronic States 5,12-Diamino-substituted tetracenes with various N-substituents have been prepared, and their molecular structural changes upon oxidation have been evaluated in association with their electronic structures. The N-substituents influence both the electronic and molecular structures of the oxidized species of 5,12-diaminotetracenes. The tetracene moiety of 5,12-bis(N,N-dianisylamino)tetracene retained its planarity during the course of two successive one-electron oxidations, whereas 5,12-bis(N,N-dimethylamino)tetracene and 5,12-bis(N-anisyl-N-methylamino)tetracene underwent substantial structural changes into butterfly like structures through a simultaneous two-electron oxidation process. The molecular structures in the oxidized states were closely related to the nature of the highest occupied orbitals, which were characterized by the extent of mixing between the fragment orbitals for the teracene moiety and the substituted amino groups in 5,12-diaminotetracenes. As a consequence, the present work revealed that the extent of folding deformation of the acene moiety in the oxidized diaminoacenes could be fine-tuned by varying the N-substituents. Tetracene ; Moiety ; Acene ; Chemistry ; Planarity testing ; Molecular orbital ; Stereochemistry ; Atomic orbital ; Crystallography ; Photochemistry ; Anthracene ; Molecule ; Electron ; Organic chemistry ; Physics Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Porphyrin and Phthalocyanine Chemistry
Authors: Santiago J. Carreira | Myriam H. Aguirre | J. Briático | E. Weschke | Laura Steren
Source: Applied Physics Letters (article, 2018-01-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tuning the interfacial charge, orbital, and spin polarization properties in La0.67Sr0.33MnO3/La1−xSrxMnO3 bilayers The possibility of controlling the interfacial properties of artificial oxide heterostructures is still attracting researchers in the field of materials engineering. Here, we used surface sensitive techniques and high-resolution transmission electron microscopy to investigate the evolution of the surface spin-polarization and lattice strains across the interfaces between La0.66Sr0.33MnO3 thin films and low-doped manganites as capping layers. We have been able to fine tune the interfacial spin-polarization by changing the capping layer thickness and composition. The spin-polarization was found to be the highest at a critical capping thickness that depends on the Sr doping. We explain the non-trivial magnetic profile by the combined effect of two mechanisms: On the one hand, the extra carriers supplied by the low-doped manganites that tend to compensate the overdoped interface, favouring locally a ferromagnetic double-exchange coupling. On the other hand, the evolution from a tensile-strained structure of the inner layers to a compressed structure at the surface that changes gradually the orbital occupation and hybridization of the 3d-Mn orbitals, being detrimental for the spin polarization. The finding of an intrinsic spin-polarization at the A-site cation observed in x-ray magnetic circular dichroism (XMCD) measurements also reveals the existence of a complex magnetic configuration at the interface, different from the magnetic phases observed at the inner layers. Condensed matter physics ; Materials science ; Ferromagnetism ; Spin polarization ; Doping ; Heterojunction ; Polarization (electrochemistry) ; Colossal magnetoresistance ; Chemical physics ; Electron ; Magnetic field ; Chemistry ; Optoelectronics ; Magnetoresistance ; Physics Magnetic and transport properties of perovskites and related materials ; Electronic and Structural Properties of Oxides ; Advanced Condensed Matter Physics