gebhart/patrepeval huggingface dataset:
Tuning the reactivity of mononuclear nonheme manganese(<scp>iv</scp>)-oxo complexes by triflic acid (2015)

Triflic acid (HOTf)-bound nonheme Mn(IV)-oxo complexes, [(L)Mn<sup>IV</sup>(O)]<sup>2+</sup>-(HOTf)<sub>2</sub> (L = N4Py and Bn-TPEN; N4Py = <i>N,N</i>-bis(2-pyridylmethyl)-<i>N</i>-bis(2-pyridyl)methylamine) and Bn-TPEN = <i>N</i>-benzyl-<i>N</i>,<i>N'</i>,<i>N'</i>-tris(2-pyridylmethyl)ethane-1,2-diamine), were synthesized by adding HOTf to the solutions of the [(L)Mn<sup>IV</sup>(O)]<sup>2+</sup> complexes and were characterized by various spectroscopies. The one-electron reduction potentials of the Mn<sup>IV</sup>(O) complexes exhibited a significant positive shift upon binding of HOTf. The driving force dependence of electron transfer (ET) from electron donors to the Mn<sup>IV</sup>(O) and Mn<sup>IV</sup>(O)-(HOTf)<sub>2</sub> complexes were examined and evaluated in light of the Marcus theory of ET to determine the reorganization energies of ET. The smaller reorganization energies and much more positive reduction potentials of the [(L)Mn<sup>IV</sup>(O)]<sup>2+</sup>-(HOTf)<sub>2</sub> complexes resulted in much enhanced oxidation capacity towards one-electron reductants and <i>para</i>-X-substituted-thioanisoles. The reactivities of the Mn(IV)-oxo complexes were markedly enhanced by binding of HOTf, such as a 6.4 × 10<sup>5</sup>-fold increase in the oxygen atom transfer (OAT) reaction (i.e., sulfoxidation). Such a remarkable acceleration in the OAT reaction results from the enhancement of ET from <i>para</i>-X-substituted-thioanisoles to the Mn<sup>IV</sup>(O) complexes as revealed by the unified ET driving force dependence of the rate constants of OAT and ET reactions of [(L)Mn<sup>IV</sup>(O)]<sup>2+</sup>-(HOTf)<sub>2</sub>. In contrast, deceleration was observed in the rate of H-atom transfer (HAT) reaction of [(L)Mn<sup>IV</sup>(O)]<sup>2+</sup>-(HOTf)<sub>2</sub> complexes with 1,4-cyclohexadiene as compared with those of the [(L)Mn<sup>IV</sup>(O)]<sup>2+</sup> complexes. Thus, the binding of two HOTf molecules to the Mn<sup>IV</sup>(O) moiety resulted in remarkable acceleration of the ET rate when the ET is thermodynamically feasible. When the ET reaction is highly endergonic, the rate of the HAT reaction is decelerated due to the steric effect of the counter anion of HOTf.
Effect of inducers of monooxygenase activity on the hepatic metabolism of 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) by the rat and hamster (1986)

The induction of cytochrome P-450 enzymes and their role of the metabolism of TCDD as examined in the rat and hamster. TCDD metabolism was assessed by incubating purified /sup 14/C-TCDD (2.2..mu..M) with suspensions of isolated hepatocytes from untreated, TCDD, 3-methylcholanthrene (3-MC), isosafrole or phenobarbital (PB) pretreated animals. In addition, the metabolism of benzo(a)pyrene (BaP) and 7-ethoxyresorufin(7-ER), substrates for cytochrome P-448, were measured in hepatocytes and microsomes prepared from these animals. TCDD and 3-MC pretreatments resulted in a 5 to 6-fold increase in the rate of TCDD metabolism by hepatocytes from both species. However, PB had no effect on TCDD metabolism in either species. Pretreatment with isosafrole did not alter TCDD metabolism in the hamster, but doubled the rate in rat hepatocytes. In the rat, the effect of the inducers on BaP and 7-ER metabolism was similar to their effect on TCDD metabolism. In contrast, TCDD, 3-MC and isosafrole did not increase the metabolism of BaP or 7-ER in hamster hepatocytes or microsomes. However, PB more than doubled BaP metabolism while having no effect on 7-ER or TCDD metabolism. The results indicate that TCDD is metabolized by a polycyclic hydrocarbon inducible isozyme of P-450 in both the rat and hamster. However,more » the results suggest that the inducibility and/or substrate specificity of P-450 isozymes differ in these two species.« less
Troubleshooting Furnace Operations Using Computational Fluid Dynamics (CFD) (2004)

Industrial application of Computational Fluid Dynamics (CFD) requires the solution of complex fluid-flow problems in conjunction with equipment design, process and product development and optimization. For the successful solution of these problems, a high degree of coordination between industrial CFD engineers, software developers, consultants and academic scientists is necessary. In a refinery, CFD may be applied to a variety of problems. In particular, combustion, flames, flares and chemical reaction are of interest because of the physics and the complex nature of the process. Two applications are presented in this paper to demonstrate the use of CFD modeling for improving furnace operations. The first concerns improvements in reboiler operation by changing burner arrangement. A three-burner arrangement has resulted in tube burnout in the past. CFD modeling suggested a four-burner arrangement is better. The recommendation was accepted and implemented by the refinery in 2002. Feedback from the refinery suggests a much cooler furnace operation is observed in the field. The second application concerns predicting Coker furnace operation of as yet uninstalled heater. The Coker radiant section is modeled with 4 burners. Predicting the impact of burner-burner interaction on the radiant heat flux helps in determining the time period for decoke. Several mitigation steps are suggested to increase the run length between decoking intervals. Further recommendation to create a balanced heat flux profile is provided.
Novel and Efficient Translational Clinical Trial Designs in Advanced Prostate Cancer (2007)

We propose a new paradigm for the clinical evaluation of new cancer therapies. It entails adjusting the search for the optimal dose on the basis of measurable patient characteristics that may be predictive of adverse responses to treatment, and extending this search beyond phase I and into phases II and III. We provide examples of how the fine-tuning of dose may involve use of patient-specific attributes to obtain a personalized treatment regimen; and how novel methods for phase I design can be used to update the working dose for the conduct of phase II and III cancer clinical trials.
New Horizons in the Etiopathogenesis and Non-Invasive Diagnosis of Endometriosis. (2015)

Endometriosis is one of the most common gynecological inflammatory diseases, occurring in adolescents and women in the reproductive age group and leading to infertility. The precise etiopathogenesis of endometriosis is unknown, but several theories concerning the phenomena involved in its development have been proposed. Beside classic retrograde menstruation, these include lymphatic and vascular metastases, iatrogenic direct implantation, coelomic metaplasia, embryonic remnants and mesenchymal cell differentiation or induction; the persistence of a form of embryonic endometriosis may also be involved, as well as the theory of the possible role of endometrial stem/progenitor cells. This paper deals with other risk factors which may be potentially involved in the etiopathogenesis of endometriosis, including the immune, inflammatory, endocrine, genetic, anatomical and environmental factors. At present, endometriosis can only be diagnosed with surgery, where laparoscopy is considered a gold standard. Therefore, there is an urgent need for a test allowing to detect non-invasive molecular biomarkers to identify the symptoms of endometriosis early on in disease development. A thorough understanding of the etiopathogenesis of endometriosis is essential toward the development of novel diagnostic assays and effective treatments of the disease.
Inhalational challenge using hypertonic saline in asthmatic subjects: a comparison with responses to hyperpnoea, methacholine and water (1990)

Non-isotonic aerosols are being used increasingly for bronchial provocation testing in patients with asthma. We investigated changes in forced expiratory volume in one second (FEV1) in response to inhaling ultrasonically nebulized 4.5% saline in 10 normal subjects and 68 subjects with asthma. A comparison of the sensitivity to this challenge was made with sensitivity to challenge with methacholine, water, exercise and eucapnic voluntary hyperventilation (EVH). In normal subjects the FEV1 was reduced by 6 +/- 2% (mean +/- SD) after inhalation of 33 ml of aerosol. Eighty four percent of the asthmatic subjects exhibited a fall in FEV1 of greater than 20% after inhaling 4.5% saline. The provoking dose (geometric mean +/- 95% confidence limits) of saline to induce a 20% fall (PD20) was 2.05 ml (1.34-4.48). The sensitivity to inhaled 4.5% saline was significantly related (p less than 0.001) with responsiveness to methacholine, exercise and EVH, but not to water. Those patients recording a PD20 to 4.5% saline had a PD20 to methacholine less than 2 mumol which is a response consistent with moderate to severe bronchial hyperresponsiveness.
AABOMYCIN A, A NEW ANTIBIOTIC. III (1970)

A new subspecies of Streptomyces hygroscopicus was isolated from a peatysoil collected in Bibai, Hokkaido, Japan in July, 1965, and numbered as 325-17. The isolate has been named Streptomyces hygroscopicus (JENSEN) WAKSMAN et HENRICI subsp. aabomyceticus SEINO. Freeze-dried cultures of the type strain 325-17 have been deposited in the Fermentation Research Institute, Chiba, Japan and the American Type Culture Collection, Rockvill, Maryland, U. S. A. where they have been assigned accession numbers as FERM-P No. 166 and ATCC 21449, respectively.
SHORT COMMUNICATION Direction-specific motion blindness induced by focal stimulation of human extrastriate cortex (2002)

Motion blindness (MB) or akinetopsia is the selective disturbance of visual motion perception while other features of the visual scene such as colour and shape are normally perceived. Chronic and transient forms of MB are characterized by a global deficit of direction discrimination (pandirectional), which is generally assumed to result from damage to, or interference with, the motion complex MT+/V5. However, the most characteristic feature of primate MT-neurons is not their motion specificity, but their preference for one direction of motion (direction specificity). Here, we report that focal electrical stimulation in the human posterior temporal lobe selectively impaired the perception of motion in one direction while the perception of motion in other directions was completely normal (unidirectional MB). In addition, the direction of MB was found to depend on the brain area stimulated. It is argued that direction specificity for visual motion is not only represented at the single neuron level, but also in much larger cortical units.
Fine micro-welding of thin metal sheet by high speed laser scanning (2007)

Recently, since the size of component becomes smaller, then the welding of thin metal sheet has been required. Besides, the flexibility of process is important according to the accessibility especially for small components. Fraunhofer Institute for Laser Technology had developed the SHADOW<sup>®</sup> welding technology, in which the high speed joining with small distortion is possible using pulsed Nd:YAG laser. The possibility of high speed and high quality welding had been reported by using single-mode fiber laser. The combination of micro beam and high speed laser scanning has the advantages for thin metal sheet welding. Therefore, the characteristics of micro-welding for thin metal sheet were investigated by high speed laser scanning, in which the welding was carried out by high speed scanner system with single-mode fiber laser and pulsed Nd:YAG laser. The proper welding region was narrow by the laser beam with a large focus diameter of 160 μm without pulse control, while a small focus diameter of 22 μm can control the welding state widely. A small focus diameter can perform the excellent welding seam from the extreme beginning without pulse control. The penetration depth can be controlled by the energy density with a small focus diameter of 22 μm at the energy densities less than 1 J/mm<sup>2</sup>. Besides, the unique periodic structure appeared at the high velocity of beam scanning with a small focus diameter. Moreover, the overlap welding of 25 μm thickness sheet can be performed regardless of small gap distance between two sheets by the laser beam with a small focus diameter of 22 μm.
Effect of temperature on the microbial flora of herring fillets stored in air or carbon dioxide (1984)

The microbial development on fillets of herring from the Baltic Sea was studied at temperatures from 0-15 C in air or 100% carbon dioxide (96-100% CO2). The shelf-life of the fillets , defined as the time for the 'total aerobic count' to reach 1 X 10(7) c.f.u./g increased with decreased temperature from 1 d at 15 degrees C to 7 d at 0 degrees C (air). The corresponding values in CO2 were 3 d and 33 d, respectively. The initial flora of the herring fillets was dominated by Alteromonas putrefaciens and Pseudomonas spp. and so was the spoilage flora after storage in air (together 62-95% of the flora: all temperatures). Alteromonas putrefaciens predominated slightly at 2 degrees C to 15 degrees C, while Pseudomonas spp. dominated at 0 degrees C. The Pseudomonas flora was mainly split between Ps. fragi , Ps. fluorescens and a heterogenous group of unidentified Pseudomonas spp. The proportions were not influenced by temperature. In 100% CO2 at the time of spoilage the flora consisted of a significant number of Lactobacillus spp. Below 4 C the domination was almost complete while at 10 degrees C and 15 degrees C. Enterobacteriaceae, Vibrionaceae and Alt. putrefaciens was also found. It was concluded that the microbiological shelf-life of herring fillets is improved by refrigeration storage in 100% CO2 but for good results the temperature should not exceed 2 degrees C.
The Efficiency of the Recessed Source; Geometry for EDXRF Analysis of Metal Impurities in Oils (1986)

Abstract The efficiency of the recessed source geometry for the analysis of the content of wear metals in engine lubricant oils by Energy Dispersive X-Ray Fluorescence (EDXRF) methods is calculated by a Monte Carlo simulation considering X-ray detectors of the Gas Proportional Scintillation Counter type and excitation by Cd-109, Cm-244 and Fe-55 radioactive sources. Calculated spectra for the case of a typical aircraft oil with Cu, Fe, Cr, Ti, Sn and Ag impurities in the p.p.m. range were obtained and results are presented that allow the prediction of the counting rate per mCi and p.p.m. of the impurity content. The performance of the system is discussed concerning its potential applications to in-line monitoring of the wear metals.
Optimization and Characterization of an Inhibitor for NADPH Oxidase 1 (NOX-1) (2011)

The NADPH oxidase (NOX) family catalyzes the regulated formation of reactive oxygen species (ROS). ROS generated via NOX1 have been reported to play a role in a growing number of diseases, including cancer, atherosclerosis, hypertension, neurological disorders and inflammation. Since ROS are also produced by other cellular enzymes, the ability to selectively inhibit NOX1 can be expected to provide reversible, mechanistic insights into these cellular processes with which it is involved. The Scripps Research Institute Molecular Screening Center (SRIMSC), part of the Molecular Libraries Probe Production Centers Network (MLPCN), identified a potent and selective phenothiazine NOX1 inhibitor probe, ML171, by high-throughput screening using a cell-based luminescence assay. ML171 is a potent and selective inhibitor of NOX1, with an IC50 of 129–156 nM in cell-based assays. ML171 is not cytotoxic, and is selective among NOX family members NOX2, NOX3, and NOX4, as well as against xanthine oxidase, another cellular source of ROS. In addition, ML171 is highly effective in inhibiting the cellular production of invadopodia in a human colon cancer cell line. These results elucidate the relevance of NOX1-dependent ROS generation in mechanisms of cancer invasion, and define compound ML171 as a powerful NOX1 chemical probe and a potential therapeutic agent for treatment of this pathology.
New Advances in the Use of Actran/TM for Nacelle Simulations and optimisation of IBM clusters for Actran parallel computations (2006)

The technological progress made in the last decades has significantly reduced the noise impact of individual aircraft operations on communities near airports. A major step was the introduction of high-bypass ratio engines which enabled a substantial reduction of jet noise. Despite these innovations, that have more than compensated the growth in traffic, it is necessary to achieve further reductions. The airframe noise, mainly due to the interaction of the airflow with the high-lift devices and landing gears, has become a significant part of approach noise of modern aircraft. For example, the approach certification level of recent engines has a sensibly even contribution of both engine and airframe noise. Further reduction of approach noise can only be reached by treating both of these noise sources. Fan and turbofan noise issues are thus of primary importance in aerospace industry. Free Field Technologies has developed specific software (called Actran/TM) for addressing such propagation/radiation engineering problems. The code computes the propagation and “free field” radiation of given acoustic modes in non-uniform mean flows. The effect of acoustic liners in the presence of a mean flow is accurately accounted for. Additional features include the ability to enforce displacement/velocity/acceleration boundary conditions in the presence of a mean flow, and to compute the amplitude of reflected (or free) modes. The code has been already presented and validated against theoretical results and against measurements. This paper presents the advances allowed by the newly released version of Actran/TM and the ability of this FEM code to run on optimized Opteron clusters, and compares their efficiency with more standard AIX architectures. For this purpose, the code has been optimized in terms of compiler used and BLAS implementation. Examples are shown on the use of the code by Airbus to simulate the noise generated by the inlet of a turbofan. Axi-symmetric turbofan inlets have been simulated up to a non-dimensional frequency ka ' 200, and 3D cases have been treated as well up to a non-dimensional frequency ka ' 20 to 30 depending on the Mach number. The cases have been treated in parallel or sequential, using multithreading or not, on Opteron or AIX machines. The effects of optimizing the partitions is shown. A parametric study is conducted in order to assess the role of each
Papaver somniferum O-methyltransferase 1 (2018)

The opium poppy, Papaver somniferum, has been a source of medicinal alkaloids since the earliest civilizations, ca. 3400 B.C. The benzylisoquinoline alkaloid noscapine is produced commercially in P...
Manipulating charge‐transfer character and tuning emission color with electron‐withdrawing main‐group moieties in iridium‐based electrophosphors: a theoretical investigation (2012)

A new way has been investigated for tuning the optical and electronic performance of cyclometalated iridium(III) phosphors by simple tailoring of the phenyl ring of ppy (Hppy = 2‐phenylpyridine) with various main group moieties in [Ir(ppy‐X) 2 (acac)] (X = POPh 2 , SO 2 Ph, GePh 3 , OPh, OPh(CF 3 ) 3 , SOPh). The geometric and electronic structures of the complexes in the ground state are studied with time‐dependent density functional theory (TD‐DFT) and Hartree–Fock method, whereas the lowest singlet and triplet excited states are optimized by the configuration interaction singles method. At the TD‐DFT level, absorptions and phosphorescence properties of the studied molecules were calculated on the basis of the optimized ground‐ and excited‐state geometries, respectively. The various main group moieties produce a remarkable influence on their optoelectronic properties. The calculated data reveal that the studied molecules have improved charge transfer rate and balance and can be used as hole and electron transport materials in organic light‐emitting devices. In particular, the work can provide valuable insight toward future design of new and relatively rare luminescent materials with enhanced electron‐injection and electron‐transporting features. Copyright © 2012 John Wiley & Sons, Ltd.
PRISM: piecewise reusable implementation of solution mapping. An economical strategy for chemical kinetics (1998)

No abstract prepared.
High-resolution observation of basal-plane C-core edge dislocations in 4H–SiC crystal by transmission electron microscopy (2012)

Abstract High-resolution transmission electron microscopy was used to analyze basal-plane dislocations, which display very characteristic contrasts in grazing incidence monochromatic X-ray topographic images, on the Si-face of 4H–SiC. Grazing incidence monochromatic synchrotron X-ray topography, which is a lattice defect observational technique, has been used in power devices made from 4H–SiC. This technique is useful in analyzing lattice defects near the surface but without the contrast of high-density lattice defects inside the wafer. Basal-plane dislocations exhibit several distinct types of contrast: dark, bright, asymmetric dark/bright and intermediate contrast. Dark and bright contrast areas have been reported to be the edge dislocation regions of basal-plane dislocations. Nevertheless, it remains unclear whether the dark contrast regions are edge dislocations with extra half-planes on the surface side, i.e. Si-core edge dislocations, or those with extra half planes on the deeper crystal side, namely C-core edge dislocations on the Si-face. In this paper, basal-plane dislocations with dark contrast edge dislocations in grazing incidence X-ray topographic images around the (0001) surface were observed via high-resolution transmission electron microscopy, and it was determined that the extra half planes are located on the deeper side against the Si-face. This indicates that the dark contrast edge dislocations are those with a C-core structure on the Si-face. This conclusion is important in establishing the analytical procedure for dislocation contrast in grazing incidence monochromatic X-ray topography on Si face images. Keywords: 4H–SiCdislocationsC-core edge dislocationX-ray topographygrazing-incidencesynchrotron monochromatic X-rayhigh-resolution electron microscopy
Microenvironment-Programmed Metastatic Prostate Cancer Stem Cells (mPCSCs) (2014)

Abstract : Prostate cancer (PCa) metastasis represents the worst outcome that eventually kills the patient. Although many PCa cell-intrinsic molecules and end-organ factors have been implicated in the metastatic dissemination of PCa cells, the role of primary tumor microenvironment and the nature of the metastatic PCa cells remain poorly defined. By establishing a reliable and quantifiable experimental PCa metastasis model in NOD/SCID mice, we have found that PCa cells implanted orthotopically (i.e., in the prostate)metastasize much more extensively and widely than those implanted ectopically (i.e., subcutaneously or s.c). Microarray-based gene expression profiling reveals that the orthotopically implanted human PCa cells upregulate several classes of genes that have been intimately implicated in metastasis. These and many other preliminary observations allow us to HYPOTHESIZE that PCa cells reciprocally interact with the host cells to establish a proinflammatory microenvironment highly conducive to PCa metastasis and that metastatic PCa cells are endowed with CSC properties. By the end of the second year, we have largely accomplished whats initially proposed in Aims 1 and 2 with relevant manuscripts are under preparation now. The final year will be dedicated to Aim 3, whose is focus is on elucidating the signaling mechanisms that promote PCa cell metastasis