jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Brinda Vallat | Benjamin Webb | John Westbrook | Andrej Săli | Helen M. Berman
Source: Journal of Biomolecular NMR (article, 2019-07-01)
Field: Materials Science — Materials Chemistry

Archiving and disseminating integrative structure models Limitations in the applicability, accuracy, and precision of individual structure characterization methods can sometimes be overcome via an integrative modeling approach that relies on information from all available sources, including all available experimental data and prior models. The open-source Integrative Modeling Platform (IMP) is one piece of software that implements all computational aspects of integrative modeling. To maximize the impact of integrative structures, the coordinates should be made publicly available, as is already the case for structures based on X-ray crystallography, NMR spectroscopy, and electron microscopy. Moreover, the associated experimental data and modeling protocols should also be archived, such that the original results can easily be reproduced. Finally, it is essential that the integrative structures are validated as part of their publication and deposition. A number of research groups have already developed software to implement integrative modeling and have generated a number of structures, prompting the formation of an Integrative/Hybrid Methods Task Force. Following the recommendations of this task force, the existing PDBx/mmCIF data representation used for atomic PDB structures has been extended to address the requirements for archiving integrative structural models. This IHM-dictionary adds a flexible model representation, including coarse graining, models in multiple states and/or related by time or other order, and multiple input experimental information sources. A prototype archiving system called PDB-Dev ( https://pdb-dev.wwpdb.org ) has also been created to archive integrative structural models, together with a Python library to facilitate handling of integrative models in PDBx/mmCIF format. Python (programming language) ; Computer science ; Software ; Dissemination ; Representation (politics) ; Granularity ; Data mining ; Information retrieval ; Data science ; Programming language Enzyme Structure and Function ; Protein Structure and Dynamics ; Advanced NMR Techniques and Applications
Authors: Antonio Turco | Antonio Pennetta | Antonio Caroli | Elisabetta Mazzotta | Anna Grazia Monteduro | Elisabetta Primiceri | Giuseppe Egidio De Benedetto | Cosimino Malitesta
Source: Journal of Colloid and Interface Science (article, 2019-05-23)
Field: Materials Science — Surfaces, Coatings and Films

Easy fabrication of mussel inspired coated foam and its optimization for the facile removal of copper from aqueous solutions Adsorption ; Aqueous solution ; Monolayer ; Sorption ; Polydimethylsiloxane ; Copper ; Chemical engineering ; Langmuir adsorption model ; Environmentally friendly ; Diffusion ; Kinetics ; Fabrication ; Mussel ; Materials science ; Chemistry ; Chromatography ; Nanotechnology ; Organic chemistry Polymer Surface Interaction Studies ; Electrostatics and Colloid Interactions ; Dendrimers and Hyperbranched Polymers
Authors: Kyujin Shin | Yo Han Song | Yeongchang Goh | Kang Taek Lee
Source: International Journal of Molecular Sciences (review, 2019-03-21)
Field: Materials Science — Materials Chemistry

Two-Dimensional and Three-Dimensional Single Particle Tracking of Upconverting Nanoparticles in Living Cells Lanthanide-doped upconversion nanoparticles (UCNPs) are inorganic nanomaterials in which the lanthanide cations embedded in the host matrix can convert incident near-infrared light to visible or ultraviolet light. These particles are often used for long-term and real-time imaging because they are extremely stable even when subjected to continuous irradiation for a long time. It is now possible to image their movement at the single particle level with a scale of a few nanometers and track their trajectories as a function of time with a scale of a few microseconds. Such UCNP-based single-particle tracking (SPT) technology provides information about the intracellular structures and dynamics in living cells. Thus far, most imaging techniques have been built on fluorescence microscopic techniques (epifluorescence, total internal reflection, etc.). However, two-dimensional (2D) images obtained using these techniques are limited in only being able to visualize those on the focal planes of the objective lens. On the contrary, if three-dimensional (3D) structures and dynamics are known, deeper insights into the biology of the thick cells and tissues can be obtained. In this review, we introduce the status of the fluorescence imaging techniques, discuss the mathematical description of SPT, and outline the past few studies using UCNPs as imaging probes or biologically functionalized carriers. Tracking (education) ; Particle (ecology) ; Nanoparticle ; Total internal reflection fluorescence microscope ; Nanotechnology ; Fluorescence ; Lanthanide ; Photon upconversion ; Fluorescence-lifetime imaging microscopy ; Materials science ; Optics ; Biological system ; Chemistry ; Optoelectronics ; Physics ; Luminescence ; Biology Quantum Dots Synthesis And Properties ; Advanced Fluorescence Microscopy Techniques ; Nanoplatforms for cancer theranostics
Authors: Aristoula Selevou | George Papamokos | Tolga Yildirim | Hatïce Duran | Martin Steinhart | George Floudas
Source: RSC Advances (article, 2019-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Eutectic liquid crystal mixture E7 in nanoporous alumina. Effects of confinement on the thermal and concentration fluctuations The eutectic mixture of liquid crystals E7 is studied in confinement by means of thermal and dielectric measurements. The uniform 1-D confinement provided by self-ordered nanoporous alumina leads to a decrease in the nematic to isotropic transition temperature due to interaction with the pore surface, <i>e.g.</i> surface anchoring. The prevalence of certain dynamic modes of relaxation is found to depend on the surface properties of the confining pores. The dynamics (<i>i.e.</i>, relaxation times) were found to accelerate with increasing confinement, resulting in a decreasing glass temperature, independent of surface treatment. From the pre- and meta-transitional dependence of the dielectric permittivity on temperature we are able to deduce a weakening effect of confinement on the nematic to isotropic (N/I) transition which allows the determination of a critical pore diameter (in the range from 11 nm to 23 nm) below which the transition becomes continuous. Comparison of the N/I transition of E7 to those of its constituent liquid crystals reveals a significantly weaker transition occurring over a widened temperature range. This suggest the importance of concentration fluctuations in rounding first order phase transitions that are triggered by the different length scales and ranges of nematic stability in E7. The results have an impact beyond the present case and for several soft materials (<i>e.g.</i> oligomers used as OLEDs, polymers, colloids) as it demonstrates the importance of concentration fluctuations in addition to thermal fluctuation on the strength of phase transitions. Materials science ; Liquid crystal ; Nanoporous ; Eutectic system ; Phase transition ; Relaxation (psychology) ; Thermal fluctuations ; Dielectric ; Glass transition ; Phase (matter) ; Supercooling ; Chemical physics ; Atmospheric temperature range ; Thermal stability ; Isotropy ; Condensed matter physics ; Thermodynamics ; Polymer ; Composite material ; Nanotechnology ; Optics ; Chemistry ; Microstructure ; Organic chemistry ; Optoelectronics Liquid Crystal Research Advancements ; Photonic Crystals and Applications ; Aerogels and thermal insulation
Authors: Pengfei Zhang | Xing Xing | Yueyi Wang | Imran Murtaza | Yaowu He | Joseph Cameron | Shuja Ahmed | Peter J. Skabara | Hong Meng
Source: Journal of Materials Chemistry C (article, 2019-01-01)
Field: Materials Science — Polymers and Plastics

Multi-colour electrochromic materials based on polyaromatic esters with low driving voltage Design strategy of polyaromatic esters. Electrochromism ; Materials science ; Electrochromic devices ; Voltage ; Optoelectronics ; Low voltage ; Chemical engineering ; Nanotechnology ; Combinatorial chemistry ; Photochemistry ; Electrode ; Electrical engineering ; Physical chemistry ; Chemistry Conducting polymers and applications ; Transition Metal Oxide Nanomaterials ; Polyoxometalates: Synthesis and Applications
Authors: Shigeru Yamaguchi | Mikiko Sodeoka
Source: Bulletin of the Chemical Society of Japan (article, 2019-09-10)
Field: Materials Science — Materials Chemistry

Molecular Field Analysis Using Intermediates in Enantio-Determining Steps Can Extract Information for Data-Driven Molecular Design in Asymmetric Catalysis Abstract We report that a regression technique, molecular field analysis (MFA), is useful to design molecules in asymmetric catalysis. We found that MFA using intermediate structures in an enantio-determining step enabled extraction and visualization of important 3D-structural information for improving enantioselectivity. Based on the visualized structural information, we designed a catalyst and substrate. DFT calculations indicated that enantioselectivities of the reactions using the compounds would improve significantly. We confirmed experimentally that the designed substrate exhibited higher enantioselectivity than those in the training set. Chemistry ; Catalysis ; Field (mathematics) ; Combinatorial chemistry ; Computational chemistry ; Organic chemistry Machine Learning in Materials Science ; Surface Chemistry and Catalysis ; Asymmetric Hydrogenation and Catalysis
Authors: Linxiao Chen | Iyad S. Ali | George E. Sterbinsky | Jocelyn T. L. Gamler | Sara E. Skrabalak | Steven L. Tait
Source: ChemCatChem (article, 2019-04-25)
Field: Chemistry — Inorganic Chemistry

Alkene Hydrosilylation on Oxide‐Supported Pt‐Ligand Single‐Site Catalysts Abstract Heterogeneous single‐site catalysts (SSCs), widely regarded as promising next‐generation catalysts, blend the easy recovery of traditional heterogeneous catalysts with desired features of homogeneous catalysts: high fraction of active sites and uniform metal centers. We previously reported the synthesis of Pt‐ligand SSCs through a novel metal‐ligand self‐assembly method on MgO, CeO 2 , and Al 2 O 3 supports ( J. Catal . 2018 , 365 , 303–312). Here, we present their applications in the industrially‐relevant alkene hydrosilylation reaction, with 95 % yield achieved under mild conditions. As expected, they exhibit better metal utilization efficiency than traditional heterogeneous Pt catalysts. The comparison with commercial catalysts (Karstedt and Speier) reveals several advantages of these SSCs: higher selectivity, less colloidal Pt formation, less alkene isomerization/hydrogenation, and better tolerance towards functional groups in substrates. Despite some leaching, our catalysts exhibit satisfactory recyclability and the single‐site structure remains intact on oxide supports after reaction. Pt single‐sites were proved to be the main active sites rather than colloidal Pt formed during the reaction. An induction period is observed in which Pt sites are activated by Cl detachment and replacement by reactant alkenes. The most active species likely involves temporary detachment of Pt from ligand or support. Catalytic performance of Pt SSCs is sensitive to the ligand and support choices, enabling fine tuning of Pt sites. This work highlights the application of heterogeneous SSCs created by the novel metal‐ligand self‐assembly strategy in an industrially‐relevant reaction. It also offers a potential catalyst for future industrial hydrosilylation applications with several improvements over current commercial catalysts. Hydrosilylation ; Catalysis ; Alkene ; Ligand (biochemistry) ; Heterogeneous catalysis ; Chemistry ; Isomerization ; Metal ; Oxide ; Combinatorial chemistry ; Materials science ; Chemical engineering ; Organic chemistry Asymmetric Hydrogenation and Catalysis ; Catalytic Processes in Materials Science ; Catalysis and Hydrodesulfurization Studies
Authors: Mayank K. Singh | Madhusudana Kuncha | Veena Nayak | Akella V. S. Sarma | Mahesh Kumar | Abhay Singh Chauhan | Ramakrishna Sistla
Source: Nanomedicine Nanotechnology Biology and Medicine (article, 2019-06-24)
Field: Materials Science — Polymers and Plastics

An innovative in situ method of creating hybrid dendrimer nano-assembly: An efficient next generation dendritic platform for drug delivery Dendrimer ; Nanomedicine ; Nanotechnology ; Drug delivery ; Nano- ; Materials science ; Dissolution ; Zeta potential ; In situ ; Chemistry ; Nanoparticle ; Organic chemistry ; Polymer chemistry Dendrimers and Hyperbranched Polymers ; RNA Interference and Gene Delivery ; Advanced biosensing and bioanalysis techniques
Authors: Tanisha Sachdeva | Marilyn Daisy Milton
Source: Dyes and Pigments (article, 2019-01-24)
Field: Chemistry — Spectroscopy

Logic gate based novel phenothiazine-pyridylhydrazones: Halochromism in solid and solution state Phenothiazine ; Steric effects ; Chemistry ; Hydrazone ; Aqueous solution ; Solid-state ; Electronic effect ; Ring (chemistry) ; Polar effect ; Combinatorial chemistry ; Photochemistry ; Stereochemistry ; Organic chemistry ; Physical chemistry Molecular Sensors and Ion Detection ; Photochromic and Fluorescence Chemistry ; Photochemistry and Electron Transfer Studies
Authors: Yun Meng | Jitendra K. Behera | Zhengwei Wang | Jinlun Zheng | Jingsong Wei | Liangcai Wu | Yang Wang
Source: Applied Surface Science (article, 2019-12-30)
Field: Materials Science — Materials Chemistry

Nanostructure patterning of C-Sb2Te3 by maskless thermal lithography using femtosecond laser pulses Materials science ; Femtosecond ; Lithography ; Laser ; Maskless lithography ; Nanostructure ; Optoelectronics ; Thermal ; Next-generation lithography ; Microstructure ; X-ray lithography ; Optics ; Nanotechnology ; Resist ; Electron-beam lithography ; Composite material ; Physics Phase-change materials and chalcogenides ; Nonlinear Optical Materials Studies ; Laser Material Processing Techniques
Authors: Kai Jia | Jiahua Ye | Guoxin Zhuang | Zanyong Zhuang | Yan Yu
Source: Small (article, 2019-03-28)
Field: Chemistry — Inorganic Chemistry

Well‐Defined Cu<sub>2</sub>O/Cu<sub>3</sub>(BTC)<sub>2</sub> Sponge Architecture as Efficient Phenolics Scavenger: Synchronous Etching and Reduction of MOFs in confined‐pH NH<sub>3</sub>⋅H<sub>2</sub>O Fabrication of low-dimensional nano-MOFs as well as nanoparticles/metal-organic frameworks (MOFs) hybrids has sparked new scientific interests but remains a challenging task. Taking Cu<sub>3</sub> (BTC)<sub>2</sub> as a proof of concept, it is demonstrated thats NH<sub>3</sub> ⋅H<sub>2</sub> O solution of a confined pH value can readily shape the bulk Cu<sub>3</sub> (BTC)<sub>2</sub> into nanoscale Cu<sub>3</sub> (BTC)<sub>2</sub> , beyond the need to control the crystal growth kinetics of MOFs. Adjusting the pH of NH<sub>3</sub> ⋅H<sub>2</sub> O within a much small range (10-11) allows fine tuning over the size and shape of nanoscale Cu<sub>3</sub> (BTC)<sub>2</sub> . Particularly at pH = 11, NH<sub>3</sub> ⋅H<sub>2</sub> O exhibits weak reducibility that triggers a reduction of part of Cu<sub>3</sub> (BTC)<sub>2</sub> into Cu<sub>2</sub> O, while shaping the other into Cu<sub>3</sub> (BTC)<sub>2</sub> nanowires. Benefiting from the coincidence of reduction and etching effects, the newly generated Cu<sub>2</sub> O dots can in situ anchor onto adjacent Cu<sub>3</sub> (BTC)<sub>2</sub> nanowires at highly dispersive state, forming a well-defined sponge-like architecture built of Cu<sub>2</sub> O dots and nano-Cu<sub>3</sub> (BTC)<sub>2</sub> . The CuO<sub>x</sub> derived from annealing of the Cu<sub>2</sub> O dots/nano-Cu<sub>3</sub> (BTC)<sub>2</sub> hybrid preserves the sophisticated sponge architecture and high porosity, and exhibits promising applications in phenol scavenging, with efficiency outperforming its counterparts and many other Cu-based catalysts reported in literature. It is anticipated that the findings here pave the way for the rational design of intricate nano-MOFs in a more efficient way. Nanowire ; Materials science ; Metal-organic framework ; Porosity ; Nanotechnology ; Annealing (glass) ; Nanoparticle ; Nanoscopic scale ; Template ; Fabrication ; Nanostructure ; Chemical engineering ; Chemistry ; Physical chemistry ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Copper-based nanomaterials and applications ; Advanced Nanomaterials in Catalysis
Authors: Xiaotao Wang | Chuang Liu | Zhenhua Li | Chak Yin Tang | Wing‐Cheung Law | Xinghou Gong | Zuifang Liu | Yonggui Liao | Gaowen Zhang | Shijun Long | Ling Chen
Source: The Journal of Physical Chemistry C (article, 2019-03-29)
Field: Materials Science — Materials Chemistry

Thermal and Photo Dual-Responsive Core–Shell Polymeric Nanocarriers with Encapsulation of Upconversion Nanoparticles for Controlled Anticancer Drug Release A thermal and photo dual-responsive drug delivery system is newly designed for controlled anticancer drug delivery. The concept of this design is to encapsulate upconversion nanoparticles in a photoresponsive polymer to produce core–shell nanoparticles, in which NIR light is converted to UV/visible light to isomerize cross-linked bis(methacryloylamino)-azobenzene for the control of drug release. A facile scheme, which gives the details of two-step solvothermal treatment, microemulsion, distillation precipitation polymerization, and drug loading, is proposed to realize the design. The dual-responsive drug release behaviors of the system are reported to provide the information for potential development of cancer therapy. It is also found that the Baker–Lonsdale model is suitable for describing the drug release kinetics of this system and the values of the diffusion coefficient under various conditions are determined experimentally. Nanocarriers ; Drug delivery ; Microemulsion ; Nanoparticle ; Materials science ; Polymer ; Controlled release ; Nanotechnology ; Nanocapsules ; Polymerization ; Photon upconversion ; Chemical engineering ; Luminescence ; Pulmonary surfactant ; Optoelectronics Photochromic and Fluorescence Chemistry ; Advanced Polymer Synthesis and Characterization ; Nanoplatforms for cancer theranostics
Authors: Kévin Renault | Sylvain Debieu | Jean‐Alexandre Richard | Anthony Romieu
Source: Organic & Biomolecular Chemistry (article, 2019-01-01)
Field: Chemistry — Spectroscopy

Deeper insight into protease-sensitive “covalent-assembly” fluorescent probes for practical biosensing applications We report a rational and systematic study devoted to the structural optimisation of a novel class of protease-sensitive fluorescent probes that we recently reported (S. Debieu and A. Romieu, Org. Biomol. Chem., 2017, 15, 2575-2584), based on the "covalent-assembly" strategy and using the targeted enzyme penicillin G acylase as a model protease to build a fluorescent pyronin dye by triggering a biocompatible domino cyclisation-aromatisation reaction. The aim is to identify ad hoc probe candidate(s) that might combine fast/reliable fluorogenic "turn-on" response, full stability in complex biological media and ability to release a second molecule of interest (drug or second fluorescent reporter), for applications in disease diagnosis and therapy. We base our strategy on screening a set of active methylene compounds (C-nucleophiles) to convert the parent probe to various pyronin caged precursors bearing Michael acceptor moieties of differing reactivities. In vitro stability and fluorescent enzymatic assays combined with HPLC-fluorescence analyses provide data useful for defining the most appropriate structural features for these fluorogenic scaffolds depending on the specifications inherent to biological application (from biosensing to theranostics) for which they will be used. Chemistry ; Covalent bond ; Moiety ; Fluorescence ; Biosensor ; Rational design ; Combinatorial chemistry ; Nanotechnology ; Förster resonance energy transfer ; Protease ; Acceptor ; Stereochemistry ; Biochemistry ; Enzyme ; Organic chemistry ; Materials science Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials ; Advanced biosensing and bioanalysis techniques
Authors: Hyub Lee | Mun Ji Low | Chin Huat Joel Lim | Jianing An | C. S. Suchand Sandeep | Thazhe Madam Rohith | Hyug-Gyo Rhee | Murukeshan Vadakke Matham | Young‐Jin Kim
Source: Carbon (article, 2019-04-23)
Field: Materials Science — Surfaces, Coatings and Films

Transferable ultra-thin multi-level micro-optics patterned by tunable photoreduction and photoablation for hybrid optics Optics ; Materials science ; Photoablation ; Laser ; Optoelectronics ; Lens (geology) ; Polydimethylsiloxane ; Femtosecond ; Optical power ; Nanotechnology ; Physics ; Excimer laser Optical Coatings and Gratings ; Photonic Crystals and Applications ; Photonic and Optical Devices
Authors: Chengshuo Xia | Daxing Zhang | Witold Pedrycz | Kangqi Fan | Yongxian Guo
Source: Energies (article, 2019-10-17)
Field: Materials Science — Materials Chemistry

Human Body Heat Based Thermoelectric Harvester with Ultra-Low Input Power Management System for Wireless Sensors Powering Energy harvesting (EH) technique has been proposed as a favorable solution for addressing the power supply exhaustion in a wireless sensor node and prolong the operating time for a wireless sensor network. Thermoelectric energy generator (TEG) is a valuable device converting the waste heat into electricity which can be collected and stored for electronics. In this paper, the thermal energy from human body is captured and converted to the low electrical energy by means of thermoelectric energy harvester. The aim of presented work is utilizing the converted electricity to power the related electronic device and to extend the working life of a sensor node. Considering the related characteristics of TEG used for human, a type of a novel power management system is designed and presented to harvest generated electricity. The proposed circuit is developed based on off-the-shelf commercial chips, LTC3108 and BQ25504. It can accept the lowest input voltage of 20 mV, which is more suitable for human thermoelectric energy harvesting. Through experiments, developed energy harvesting system can effectively power the sensor to intermittently transmit the data as well as perform the converted energy storage. Compared to the independent commercial chips applications and other microcontroller-based energy harvesting systems, the designed thermoelectric energy harvester system presents the advantages not only in high energy storage utilization rate but also the ultra-low input voltage characteristic. Since the heat from human body is harvested, therefore, the system can possibly be used to power the sensor placed on human body and has practical applications such as physiological parameter monitoring. Energy harvesting ; Thermoelectric generator ; Electrical engineering ; Wireless sensor network ; Power management ; Electricity ; Microcontroller ; Sensor node ; Energy storage ; Electric potential energy ; Voltage ; Power (physics) ; Thermoelectric effect ; Wireless ; Automotive engineering ; Engineering ; Computer science ; Telecommunications ; Wireless network ; Key distribution in wireless sensor networks ; Physics Advanced Thermoelectric Materials and Devices ; Innovative Energy Harvesting Technologies ; Energy Harvesting in Wireless Networks