gebhart/patrepeval huggingface dataset:
Cinnamaldehyde, cinnamic acid, and cinnamyl alcohol, the bioactives of Cinnamomum cassia exhibit HDAC8 inhibitory activity: An In vitro and In silico study (2017)

Pharmacoinformatics studies revealed that cinnamon bioactives bound to the active site of HDAC8 enzyme in a way similar to that of TSAThe molecular descriptors of cinnamon compounds successfully correlated with TSA values. The binding interactions and energies were also found to be close to TSASynthetic accessibility values showed that cinnamon bioactives were easy to synthesize compared to TSA. <b>Abbreviations used:</b> ACE: Aqueous Cinnamon Extract; DFT: Density Function Theory; CAL: Cinnamaldehyde; CA: Cinnamic Acid; CALC: Cinnamyl Alcohol; MW: Molecular Weight; ROTBs: Rotatable Bonds; ROF: Lipinski's Rule of Five; TSA: Trichostatin A; PDB: Protein Data Bank; RMSD: Root Mean Square Deviation; HBA: Hydrogen Bond Acceptor; HBD: Hydrogen Bond Donor; ADMET: Absorption, Distribution, Metabolism, Excretion and Toxicity; FO: Frontier Orbital; HOMOs: Highest Occupied Molecular Orbitals; LUMOs: Lowest Unoccupied Molecular Orbitals; BE: Binding Energy.
Direct Lactonization of Alkenols via Osmium Tetroxide-Mediated Oxidative Cleavage (2003)

[reaction: see text] A highly efficient, mild, and simple protocol is presented for the tandem OsO(4)-mediated oxidative cleavage/oxidative lactonization of alkenols to lactones. The protocol couples the OsO(4)-catalyzed oxidative cleavage of olefins with Oxone as the co-oxidant with the direct oxidation of aldehydes in alcoholic solvents to their corresponding esters.
Synthesis and Characterization of Poly (vinyl alcohol) / Fullerene C60 Membrane via Chemical and Radiation Crosslinking (2020)

Fullerene C60 (FULL-C60) was used as a nano-filler in the preparation of the chemical-crosslinking polyvinyl alcohol (PVA) by glutaraldehyde (Glut) which, copolymerized with acrylate oligomers, 2-carboxyethyl acrylate (CEA) followed by gamma irradiation. The effect of the FULL-C60 content on the gel content and swelling behavior of Glut-(PVA/CEA)-FULL-C60 copolymer hydrogel was investigated. The results revealed an increase in the gel content and a significant reduction in swelling of the nanocomposite material. There are influences for the PVA molecular weight, fullerene content, and absorbed dose on the gel content of the prepared nanocomposite. The irradiation of chemical crosslinked nanocomposites demonstrated approximately a 90% gelation over a range of 50-300 kGy irradiation doses. A scanning electron microscopy (SEM) analysis showed a homogeneous distribution of nanocomposites in the composite matrix. Improvement in the thermal stability of radiation Glut-(PVA/CEA) and Glut-(PVA-CEA)-FULL-C60 was evaluated using thermogravimetric analysis (TGA). The mechanical properties were examined via dynamic mechanical analysis (DMA) which showed significant variation because of the addition of nanocomposites and irradiation doses.
PHYSICO-CHEMICAL CHARACTERISTICS OF FUEL GAS MIXTURES (2019)

The article presents data on changes in physical and chemical properties of mixtures of generator gases with natural gas and the issue of the optimal ratio of these gases in the mixture. The results of research on the basic properties of flammable mixture of generator gases and natural gas are presented, on the basis of which the optimal composition of the mixture was proposed.
Sticky Hidden Markov Modeling of Comparative Genomic Hybridization (2010)

We develop a sticky hidden Markov model (HMM) with a Dirichlet distribution (DD) prior, motivated by the problem of analyzing comparative genomic hybridization (CGH) data. As formulated the sticky DD-HMM prior is employed to infer the number of states in an HMM, while also imposing state persistence. The form of the proposed hierarchical model allows efficient variational Bayesian (VB) inference, of interest for large-scale CGH problems. We compare alternative formulations of the sticky HMM, while also examining the relative efficacy of VB and Markov chain Monte Carlo (MCMC) inference. To validate the formulation, example results are presented for an illustrative synthesized data set and our main application-CGH, for which we consider data for breast cancer. For the latter, we also make comparisons and partially validate the CGH analysis through factor analysis of associated (but distinct) gene-expression data.
Practical application of cross correlation technique to measure jitter of master-oscillator-power-amplifier (MOPA) laser system (2014)

Abstract The Linac coherent light source (LCLS) at the SLAC National Accelerator Laboratory (SLAC) is the world’s first hard X-ray free electron laser (XFEL) and is capable of producing high-energy, femtosecond duration X-ray pulses. A common technique to study fast timescale physical phenomena, various “pump/probe” techniques are used. In these techniques there are two lasers, one optical and one X-ray, that work as a pump and as a probe to study dynamic processes in atoms and molecules. In order to resolve phenomena that occur on femtosecond timescales, it is imperative to have very precise timing between the optical lasers and X-rays (on the order of ∼20 fs or better). The lasers are synchronized to the same RF source that drives the accelerator and produces the X-ray laser. However, elements in the lasers cause some drift and time jitter, thereby de-synchronizing the system. This paper considers cross-correlation technique as a way to quantify the drift and jitter caused by the regenerative amplifier of the ultrafast optical laser.
Ring-Closure Metathesis Using a Covalently Immobilized Grubbs Catalyst (2006)

The synthesis and application of novel solid-phase-bound Hoveyda-type catalysts and their successful application in RCM reactions in scCO2 were described. Thus, the immobilized catalyst 4 was prepared in three steps starting from Hoveyda-type ligand 2 anchored on a novel hybrid silica gel. The reaction of carboxylic acid 2 with a new support material 1 gave the desired compound 3. Acylation of 3 to mask the unreacted amino residue followed by complexation with 5 in the presence of CuCl gave the solid-bound catalyst 4. The RCM reaction of N,N-diallyltosyl­amine was carried out in the presence of 5 in scCO2 to give 2,5-dihydropyrrole in 93% yield. This catalyst was recovered and reused twice without significant loss of catalytic activity.
An assessment of reactive power/voltage control devices in distribution networks (2006)

This paper provides an assessment of candidate voltage/reactive power control devices for distribution systems. The recent trend toward distributed energy resources (DERs), and distributed generation (DG), in particular, is often based on the rationale to support voltage and compensate for reactive power closer to the end users. This situation calls for a systematic approach to assessing alternatives for voltage control, both old and new. In this paper we illustrate on a simplified distribution network various voltage control devices, such as DERs, DGs, under-load-tap-changing transformers (ULTCs), static var compensators (SVCs), and supervar controllers. We illustrate how their dynamic characteristics differ. Moreover, we show that enhancing control logic of the existing controllers is often as good as adding the latest hardware. In order for such enhanced performance to be achieved a more involved system-wide coordination is often necessary. The ultimate decision is based on several criteria and it reflects trade-offs between the complexity of devices, their cost and communications requirements
Hyperfine-structure study in the P sequence of<sup>23</sup>Na using quantum-beam spectroscopy (1979)

Describes use of the quantum-beat method to study hyperfine structure in the 5 2 P 3/2 and 6 2 P 3/2 states of 23 Na. A pulsed dye laser, frequency-doubled into the UV region, was used to excite sodium atoms abruptly in a beam. The fluorescent light was recorded with a fast transient digitiser, interfaced to a micro-computer. Theoretical calculations using many-body perturbation theory were performed for the entire P sequence measured so far, taking polarisation and correlation effects into account separately. Very good agreement between experimental and theoretical values was obtained.
Linear and nonlinear rheology of bidisperse polymer blends (2001)

Views Icon Views Article contents Figures & tables Video Audio Supplementary Data Peer Review Share Icon Share Twitter Facebook Reddit LinkedIn Tools Icon Tools Reprints and Permissions Cite Icon Cite Search Site Citation Juliani, Lynden A. Archer; Linear and nonlinear rheology of bidisperse polymer blends. J. Rheol. 1 May 2001; 45 (3): 691–708. https://doi.org/10.1122/1.1366715 Download citation file: Ris (Zotero) Reference Manager EasyBib Bookends Mendeley Papers EndNote RefWorks BibTex toolbar search Search Dropdown Menu toolbar search search input Search input auto suggest filter your search All ContentThe Society of RheologyJournal of Rheology Search Advanced Search |Citation Search
Predicting Lung Deposition of Extrafine Inhaled Corticosteroid-Containing Fixed Combinations in Patients with Chronic Obstructive Pulmonary Disease Using Functional Respiratory Imaging: An <i>In Silico</i> Study (2020)

<b><i>Background:</i></b> Functional respiratory imaging (FRI) is a computational fluid dynamics-based technique using three-dimensional models of human lungs and formulation profiles to simulate aerosol deposition. <b><i>Methods:</i></b> FRI was used to evaluate lung deposition of extrafine beclomethasone dipropionate (BDP)/formoterol fumarate (FF)/glycopyrronium bromide (GB) and extrafine BDP/FF delivered through pressurized metered dose inhalers and to compare results with reference gamma scintigraphy data. FRI combined high-resolution computed tomography scans of 20 patients with moderate-to-severe chronic obstructive pulmonary disease (mean forced expiratory volume in 1 second 42% predicted) with <i>in silico</i> computational flow simulations, and incorporated drug delivery parameters to calculate aerosol airway deposition. Inhalation was simulated using profiles obtained from real-life measurements. <b><i>Results:</i></b> Total lung deposition (proportion deposited in intrathoracic region) was similarly high for both products, with mean ± standard deviation (SD) values of 31.0% ± 5.7% and 28.1% ± 5.2% (relative to nominal dose) for BDP/FF/GB and BDP/FF, respectively. Pairwise comparison of the deposition of BDP and FF gave a mean intrathoracic BDP/FF/GB:BDP/FF deposition ratio of 1.10 (<i>p</i> = 0.0405). Mean intrathoracic, central and peripheral deposition ratios for BDP were 1.09 (95% confidence interval [CI]: 1.05-1.14), 0.92 (95% CI: 0.89-0.96), and 1.20 (95% CI: 1.15-1.26), respectively, and for FF were 1.11 (95% CI: 1.07-1.15), 0.94 (95% CI: 0.91-0.98), and 1.21 (95% CI: 1.15-1.27), within the bioequivalence range (0.80-1.25) for intrathoracic and central regions, and slightly exceeding the upper boundary in the peripheral region. Mean ± SD central:peripheral deposition (C:P) was 0.48 ± 0.13 for BDP/FF/GB and 0.62 ± 0.17 for BDP/FF, indicating a higher proportion of drug deposition in the small airways than in the large airways. <b><i>Conclusion:</i></b> FRI demonstrated similar deposition patterns for extrafine BDP/FF/GB and BDP/FF, with both having a high lung deposition. Moreover, the deposition patterns of BDP and FF were similar in both products. Furthermore, the C:P ratios of both products indicated a high peripheral deposition, supporting small airway targeting and delivery of these two extrafine fixed combinations, with a small difference in ratios potentially due to mass median aerodynamic diameters.
A Comparison of Glycine, Sarcosine, <i>N,N</i>-Dimethylglycine, Glycinebetaine and <i>N</i>-Modified Betaines as Liposome Cryoprotectants (1992)

Glycinebetaine has previously been shown to be effective at reducing leakage from liposomes which are frozen then thawed. This study involved the preparation of a series of N-modified betaines and the comparison of their cryoprotective activities with those of glycine, sarcosine, N,N-dimethylglycine and glycinebetaine. All the compounds investigated, with the exception of (dimethyloctylammonio)acetate, reduced the degree of leakage, after freezing and thawing, with additive concentrations up to 0.6 M. Reducing the degree of N-terminal methylation of glycinebetaine appeared to increase the leakage from liposomes at additive concentrations between 0.2 and 0.6 M. (Dimethylethylammonio)acetate, (dimethylisopropylammonio)acetate and (N,N,N',N'-tetramethylethylenediammonio)-N,N'-diacetate appeared to be no more effective than glycinebetaine, whereas improved protection was afforded by (triethylammonio)acetate and (diethylmethylammonio)acetate at most concentrations. This study demonstrates that the cryoprotective activity of glycinebetaine may be improved with modifications to the N-terminal.
Der Stimulator der löslichen Guanylatzyklase Riociguat reduziert die Organschädigung in experimentellen Modellen der Hypertonie (2011)

Der NO-sGC-cGMP-Signalweg ist bei verschiedenen kardiovaskulären Erkrankungen, einschließlich der pulmonalen Hypertonie, der Herzinsuffizienz und der arteriellen Hypertonie, beeinträchtigt. Riociguat ist ein neuartiger Stimulator der löslichen Guanylatzyklase (sGC) mit einem dualen Wirkmechanismus: Zum einen sensibilisiert es die native sGC für das körpereigene Stickstoffmonoxid (NO), d. h. es wirkt synergistisch mit NO, zum anderen stimuliert es die native sGC auch direkt bei dessen Abwesenheit. Über die Wirkung von sGC-Stimulatoren in experimentellen Hypertoniemodellen ist bisher nur wenig bekannt. Wir haben deshalb die kardiorenal protektiven Wirkungen von Riociguat in Low- und High-Renin-Hypertoniemodellen an Ratten untersucht.
Physical and Electrochemical Properties of Ionic Liquids Based on Quaternary Phosphonium Cations and Carboxylate Anions as Electrolytes (2017)

A new group of ionic liquids based on tetraethylphosphonium and tetrabutylphosphonium cations together with several carboxylate anions is proposed and presented in this report. In obtained ionic liquids, tetrabutylphosphonium formate and tetrabutyl-phosphonium lactate became room temperature ionic liquids. It was found that the phosphonium ionic liquids showed the typical VTF-type convex curve behaviors. The phosphonium ionic liquids also had a high cathodic stability similar to those of the TFSA- and FSA-anion based phosphonium ionic liquids. On the other hand, relatively low anodic potential window was observed. The thermal stability of the phosphonium ionic liquids showed higher thermal stabilities than those of the corresponding ammonium ionic liquids.
Air bubble in an ultrasound field: theoretical and optical results (2005)

The radial motion of a gas bubble has been widely investigated in various studies using different theoretical models. The aim of this study is to compare, qualitatively and quantitatively, the results obtained by optical recording with those of a theoretical model. Bubble oscillations were optically recorded using an ultrafast digital camera, Brandaris. The radius-time, R(t), curves are directly computed from 128 video frames. The resting diameters of the air bubbles were 26-100 /spl mu/m. The ultrasound field was defined as an 8 cycle pulse at a frequency of 130 kHz generating an acoustic pressure of 10-150 kPa. The time and the frequency response of the bubble radial motion were compared to the Keller model. From the results, it is concluded that the Keller model can be used to accurately predict the fundamental and harmonic behavior of gas bubbles.
&lt;title&gt;Laser beam acquisition and tracking system for ETS-VI laser communication equipment&lt;/title&gt; (1990)

The configuration of the acquisition and tracking system of the laser communication system aboard the Japanese Engineering Test Satellite VI (ETS-VI) is described, and the control loop design of the coarse and fine loops are examined. Simulations performed to evaluate the dynamic error for each loop, which showed that the dynamic error satisfies the error budget, are described. The tracking accuracy of each loop was measured with a breadboard model and the resulting data were found to meet the error budget.
Nanocrystalline Gold and Gold—Palladium as Effective Catalysts for Selective Oxidation (2007)

Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Thermodynamic Characterization of Polypeptide Complex Coacervation (2012)

The interactions between a series of oppositely charged polypeptide pairs are probed using isothermal titration calorimetry (ITC) in combination with turbidity measurements and optical microscopy. Polypeptide complex coacervation is described as a sequence of two distinct binding steps using an empirical extension of a simple ITC binding model. The first step consists of the formation of soluble complexes from oppositely charged polypeptides (ion pairing), which in turn aggregate into insoluble interpolymer complexes in the second step (complex coacervation). Polypeptides have identical backbones and differ only in their charged side groups, making them attractive model systems for this work. The poly(l-ornithine hydrobromide) (PO)/poly(l-glutamic acid sodium salt) (PGlu) system is used to examine the effects of parameters such as the salt concentration, pH, temperature, degree of polymerization, and total polymer concentration on the thermodynamic characteristics of complexation. Complex coacervation in all probed systems is found to be endothermic, essentially an entropy-driven processes. Increasing the screening effect of the salt on the polyelectrolyte charges diminishes their propensity to interact, leading to a decrease in the observed energy change and coacervate quantity. The pH plays an important role in complex formation through its effect on the degree of ionization of the functional groups. Plotting the change in enthalpy with temperature allows the calculation of the heat capacity change (ΔC(p)) for the PO/PGlu interactions. Finally, ITC revealed that complex coacervation is promoted when higher total polymer concentrations or polypeptide chain lengths are used.
Disturbance cancellation techniques for MIMO smooth sliding mode control (2001)

Sliding mode control is a control method, traditionally characterized by infinite frequency switching, which is very robust to unmodeled noise and uncertainty. While sliding mode control provides very robust finite time convergence to the sliding surface, the implementation of this high frequency switching variable structure control is not generally realizable. This leads to the use of continuous approximations that are realizable but do not provide finite time convergence to the sliding surface and are not robust to unmodeled noise and disturbances. In this paper, we present a multi-input, multi-output smooth sliding mode control design which is a true (not approximated) sliding mode control design with finite time convergence to the sliding surface and is more robust to unmodeled disturbances and plant dynamics than continuous approximations. However, the Smooth Sliding Mode Controller (SMC) is not as robust to these disturbances as the traditional SMC. In order to improve the robustness of the Smooth SMC, we also investigate two methods, a disturbance estimator and an integral sliding surface, to enhance the robustness of the Smooth SMC. The enhanced robustness of the Smooth SMC using both of these methods is demonstrated using a numerical example.
Impact of the low energy scattering in the radiography simulations (2002)

As the popularity of the industrial and medical radiography simulations increases, incorporation of photon scattering into algorithms becomes more important. It is quite common to come across assumptions where the coherent scattering is totally neglected because it exists only at low energies and electron binding effects are not taken into consideration because it does not change the magnitude of Compton scattering significantly. This article addresses the low energy scattering issue and investigates the impact of including coherent scattering and electron binding affects into radiography simulations. The typical materials used in this study are skeletal muscle, aluminum, steel and lead. The results are given for varying thicknesses of the materials.
Deployable Plume and Aerosol Release Prediction and Tracking System. Nuclear Non-Proliferation Task 1. Final Report (2006)

This contract was awarded in response to a proposal in which a deployable plume and aerosol release prediction and tracking system would be designed, fabricated, and tested. The system would gather real time atmospheric data and input it into a real time atmospheric model that could be used for plume predition and tracking. The system would be able to be quickly deployed by aircraft to points of interest or positioned for deployment by vehicles. The system would provide three dimensional (u, v, and w) wind vector data, inversion height measurements, surface wind information, classical weather station data, and solar radiation. The on-board real time computer model would provide the prediction of the behavior of plumes and released aerosols.
Towards a property graph generator for benchmarking (2017)

The use of synthetic graph generators is a common practice among graph-oriented benchmark designers, as it allows obtaining graphs with the required scale and characteristics. However, finding a graph generator that accurately fits the needs of a given benchmark is very difficult, thus practitioners end up creating ad-hoc ones. Such a task is usually time-consuming, and often leads to reinventing the wheel. In this paper, we introduce the conceptual design of DataSynth, a framework for property graphs generation with customizable schemas and characteristics. The goal of DataSynth is to assist benchmark designers in generating graphs efficiently and at scale, saving from implementing their own generators. Additionally, DataSynth introduces novel features barely explored so far, such as modeling the correlation between properties and the structure of the graph. This is achieved by a novel property-to-node matching algorithm for which we present preliminary promising results.
Generate models for release of radionuclides and neutron absorbers from titanate ceramic waste forms (1999)

No abstract prepared.