gebhart/patrepeval huggingface dataset:
Stereoelectronic Factors in Iron Catalysis: Synthesis and Characterization of Aryl-Substituted Iron(II) Carbonyl P–N–N–P Complexes and Their Use in the Asymmetric Transfer Hydrogenation of Ketones (2011)

A series of five (S,S)-trans-[Fe(CO)(Br)(PR2-CH2CH═NCH(Ph)CH(Ph)N═CHCH2-PR2)][X] compounds (1a–c, X = BPh4; 1d,e, X = BF4) were synthesized and tested for the asymmetric transfer hydrogenation (ATH) of acetophenone. Three of the complexes had methyl-substituted aryl groups (a, R = para-CH3C6H4; b, R = ortho-CH3C6H4; c, R = 3,5-(CH3)2C6H3), and two had trifluoromethyl-substituted aryl groups (d, R = para-CF3C6H4; e, R = 3,5-(CF3)2C6H3). Using both known and new phosphonium dimers, [cyclo-(PR2CH2CH(OH)−)2][Br]2 (2a–c), in a one-pot template reaction, the corresponding (S,S)-trans-[Fe(CH3CN)2(PR2-CH2CH═NCH(Ph)CH(Ph)N═CHCH2-PR2)][BPh4]2 complexes (3a–c) were generated and then converted to precatalysts 1a–c via CO addition reactions. While investigating compounds 1a–c, an alternative route for synthesizing phosphonium dimers was developed that allowed the facile introduction of tetrafluoroborate counterions. Compounds 1d and 1e could not be synthesized using previously developed methods; phosphinoacetaldehyde diethyl acetal precursors (5d, 5e) were isolated because trifluoromethyl-substituted phosphonium dimers did not form. Precursors 5d and 5e were incompatible with a base-catalyzed template approach, so a new acid-catalyzed template procedure was developed to generate the tetrafluoroborate salts (S,S)-trans-[Fe(CH3CN)2(PR2-CH2CH═NCH(Ph)CH(Ph)N═CHCH2–PR2)][BF4]2 (3d, 3e). Both 3d and 3e were converted to precatalysts 1d and 1e via CO addition reactions. Complexes 1b, 1d, and 1e were inactive for the ATH of acetophenone, while complexes 1a and 1c were active. Compound 1a showed very high activity, with a turnover frequency of 30 000 h–1 at 28 °C, and is currently the most active iron ATH catalyst. Compound 1c produced more enantiopure (R)-1-phenylethanol, with an ee of 90%, and is the most selective iron catalyst reported to date for the ATH of acetophenone. The activity of complexes 1a–e for ATH was compared to those of known complexes 1f (R = Ph), 1g (R = Et), 1h (R = i-Pr), and 1i (R = Cy), and the most active catalysts were defined by a narrow range of electronic (ν(CO)) as well as steric (Tolman cone angles) parameters.
Parallel simulated annealing algorithms for cell placement on hypercube multiprocessors (1990)

A discussion is presented of two ways of mapping the cells in a two-dimensional area of a chip onto processors in an n-dimensional hypercube such that both small and large cell moves can be applied. Two types of move are allowed: cell exchanges and cell displacements. The computation of the cost function in parallel among all the processors in the hypercube is described, along with a distributed data structure that needs to be stored in the hypercube to support such a parallel cost evaluation. A novel tree broadcasting strategy is presented for the hypercube that is used extensively in the algorithm for updating cell locations in the parallel environment. A dynamic parallel annealing schedule is proposed that estimates the errors due to interacting parallel moves and adapts the rate of synchronization automatically. Two novel approaches in controlling error in parallel algorithms are described: heuristic cell coloring and adaptive sequence control. The performance on an Intel iPSC-2/D4/MX hypercube is reported.< <ETX xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">></ETX>
Microstructure and mechanical properties of austempered high silicon cast steel (2000)

A new type of wear resistant high silicon cast steel was developed. Scanning electron microscopy was used to reveal the microstructure in of the austempering process detail. Tensile tests, impact tests and hardness tests were performed for different austempering combinations. The results show that a pure ausferrite structure that consists of bainitic ferrite and carbon riched retained austenite can be obtained by austempering treatment of high silicon cast steel over a large temperature range (240～400℃). No carbide would precipitate in the structure. It was also found that a dual phase structure with high strength, good toughness and high hardness can be obtained after austempering at 280～360℃. The ausferrite structure has excellent properties including excellent work hardening.
Gene expression‐based in vivo and in vitro prediction of liver toxicity allows compound selection at an early stage of drug development (2010)

We have analyzed gene expression and histopathology of rat liver treated with a histamine-3 receptor inverse agonist under development for the treatment of obesity 24 h after a single acute administration. While histopathology did not identify a clear liver toxicity, analysis of gene changes strongly suggested the development of toxicity. This prediction was confirmed in a 2-week repeat-dose rat study where prominent liver pathology occurred, while gene changes that lead to the prediction persisted. A subset of these genes was analyzed in vitro in both rat and human hepatocytes to reveal the potential relevancy of the findings for the situation in humans. This comprehensive analysis of the development compound at the gene expression level allowed interpretation of findings of the follow-up compound in a frontloaded 24-h single-dose acute study that was initiated before regular 2-week repeat-dose studies started. The high similarity of the follow-up compound to the lead compound based on gene expression lead to the immediate termination of the development program for this compound series. Our data demonstrate the value of genomics-based early toxicity prediction in short-term in vivo studies for the characterization of compounds to allow prioritization and selection of suited candidates before compound-, animal-, and cost-intensive longer term studies are undertaken.
Impact of Naturally Occurring Variants of HCV Protease on the Binding of Different Classes of Protease Inhibitors (2006)

HCV drug discovery efforts have largely focused on genotype 1 virus due to its prevalence and relatively poor response to current therapy. However, patients infected with genotype 2 and 3 viruses account for a significant number of cases and would also benefit from new therapies. In vitro studies using two chemically distinct protease inhibitors with clinical potential showed that one, VX-950, was equally active on proteases from all three genotypes, whereas the other, BILN 2061, was significantly less active on genotype 2 and 3 proteases. Naturally occurring variation near the inhibitor binding site was identified based on sequence alignment of the protease region from genotype 1-3 sequences. Substitution of amino acids in genotype 1 based on genotype 2 and 3 has revealed residues which impact binding of BILN 2061. Substitution of residues 78-80, together with 122 and 132, accounted for most of the reduced sensitivity of genotype 2. The most critical position affecting inhibitor binding to genotype 3 protease was 168. Substitution of residues at positions 168, 123, and 132 fully accounted for the reduced sensitivity of genotype 3. Comparative studies of BILN 2061 and a closely related nonmacrocycle inhibitor suggested that the rigidity of BILN 2061, while conferring greater potency against genotype 1, rendered it more sensitive to variations near the binding site. Free energy perturbation analysis confirmed the experimental observations. The identification of naturally occurring variations which can affect inhibitor binding is an important step in the design of broad-spectrum, second generation protease inhibitors.
Pharmacokinetics of estradiol, progesterone, testosterone and dehydroepiandrosterone after transbuccal administration to postmenopausal women (2003)

Objective: To evaluate the pharmacokinetic profiles of estradiol, progesterone, testosterone and dehydroepiandrosterone in postmenopausal women following single and multiple dosing using a troche and the transbuccal route of administration. Methods: Each troche contained estradiol (0.5 mg), progesterone (200 mg), testosterone (2.0 mg) and dehydroepiandrosterone (10 mg). A half troche was administered to each of six women and the plasma concentration-time profiles determined over 24 h. Thereafter, a one-half troche was taken twice daily for 2 weeks and concentrations determined over a dosage interval (12 h). Blood and saliva samples were collected at specified time intervals on the first day and again after 2 weeks. Results: Each of the hormones was readily absorbed via the buccal mucous membrane. Peak plasma concentrations of estradiol and progesterone were comparable to those found normally in young menstruating women. Conclusion: The transbuccal route is a novel approach to provide therapy for the management of menopause-related symptoms of postmenopausal women without the need to resort to conjugated or synthesized hormones, and may overcome the poor or erratic systemic availability associated with other routes of administration.
Effects of ball milling dispersion of nano‐SiO<sub><i>x</i></sub> particles on impact strength and crystallization behavior of nano‐SiO<sub><i>x</i></sub>–poly(phenylene sulfide) nanocomposites (2006)

Abstract Ball milling and mixing with strong shear force and strike force were applied to get fine dispersion of nano‐SiO x particles in poly(phenylene sulfide) (PPS) powder. Nano‐SiO x /PPS composites were manufactured by intensive compounding with 3 wt% nano‐SiO x particles. Effects of the ball milling dispersion on crystal behavior and impact strength of nano‐SiO x /PPS nanocomposites were studied. Physical mechanisms of ball milling dispersion were investigated. Evaluations based on both WAXD and DSC indicates that crystallization behavior of nano‐SiO x /heat‐treated PPS (HT‐PPS) nanocomposites was influenced by the ball milling process. Their crystallinity was 25% less while Izod impact strength was 89% better than those of as‐received neat PPS. Increased kinetic energy via ball milling by external work makes nano‐SiO x able to overcome the attraction from itself to prevent agglomeration. Interfacial bonding of two phases between nano‐SiO x and PPS was enhanced by crosslinking in HT‐PPS and reduction in surface tension of interface during ball milling. The bonds allow SiO x to dissipate energy and thus improve PPS impact strength from the addition of nano‐SiO x . POLYM. ENG. SCI., 46:820–825, 2006. © 2006 Society of Plastics Engineers
Prioritized epidemic routing for opportunistic networks (2007)

We describe PRioritized EPidemic (PREP) for routing in opportunistic networks. PREP prioritizes bundles based on costs to destination, source, and expiry time. Costs are derived from per-link "average availability" information that is disseminated in an epidemic manner. PREP maintains a gradient of replication density that decreases with increasing distance from the destination. Simulation results show that PREP outperforms AODV and Epidemic Routing by a factor of about 4 and 1.4 respectively, with the gap widening with decreasing density and decreasing storage. We expect PREP to be of greater value than other proposed solutions in highly disconnected and mobile networks where no schedule information or repeatable patterns exist.
Hand Mouse: Real Time Hand Motion Detection System Based on Analysis of Finger Blobs (2010)

Hand detection is a fundamental step in many practical applications as gesture recognition, video surveillance, and multimodal machine interface and so on. The aim of this paper is to present the methodology for hand detection and propose the hand motion detection method. Skin color is used to segment the hand region from background and hand blob is extracted from the segmented finger blobs. Analysis of finger blobs gives us the location of hand even when hand and head blobs are visible in the same image. In this paper, we propose a fast, computationally inexpensive solution which uses any type of computer video camera to control a cursor through hand movements and gesticulations. The design and evaluation phases are presented in detail. We have performed extensive experiments and achieve very encouraging results. Finally, we discuss the effectiveness of the proposed method through several experimental results.
Increasing Photosynthetic Carbon Assimilation in C3 Plants to Improve Crop Yield: Current and Future Strategies (2010)

The realization that crop yields are reaching a plateau, while population increases continue at pace, has placed manipulation of photosynthesis in a central position to achieve increases in yield. Increasing flux through the C3 cycle will be a major focus of this effort. Through application of new
Oxidative Addition of a Strained C–C Bond onto Electron-Rich Rhodium(I) at Room Temperature (2013)

The C-C bond of cyclobutanones undergoes oxidative addition to a T-shape rhodium(I) complex possessing a PBP pincer ligand at room temperature. The remarkable propensity of the rhodium complex for oxidative addition is attributed to the highly electron-donating nature of the boron ligand as well as the unsaturation on the rhodium center.
Fully Synthetic Phage-Like System for Screening Mixtures of Small Molecules in Live Cells (2010)

A synthetic "phage-like" system was designed for screening mixtures of small molecules in live cells. The core of the system consists of 2 mum diameter cross-linked monodispersed microspheres bearing a panel of fluorescent tags and peptides or small molecules either directly synthesized or covalently conjugated to the microspheres. The microsphere mixtures were screened for affinity to cell line PC-3 (prostate cancer model) by incubation with live cells, and as was with phage-display peptide methods, unbound microspheres were removed by repeated washings followed by total lysis of cells and analysis of the bound microspheres by flow-cytometry. Similar to phage-display peptide screening, this method can be applied even in the absence of prior information about the cellular targets of the candidate ligands, which makes the system especially interesting for selection of molecules with high affinity for desired cells, tissues, or tumors. The advantage of the proposed system is the possibility of screening synthetic non-natural peptides or small molecules that cannot be expressed and screened using phage display libraries. A library composed of small molecules synthesized by the Ugi reaction was screened, and a small molecule, Rak-2, which strongly binds to PC-3 cells was found. Rak-2 was then individually synthesized and validated in a complementary whole cell-based binding assay, as well as by live cell microscopy. This new system demonstrates that a mixture of molecules bound to subcellular sized microspheres can be screened on plated cells. Together with other methods using subcellular sized particles for cellular multiplexing, this method represents an important milestone toward high throughput screening of mixtures of small molecules in live cells and in vivo with potential applications in the fields of drug delivery and diagnostic imaging.
Simulation of the Carbonate Looping Process for Post‐Combustion CO<sub>2</sub> Capture from a Coal‐Fired Power Plant (2009)

Abstract The present contribution focuses on the carbonate looping process, i.e., post‐combustion CO 2 capture by means of CaO containing solid sorbents in a system of two circulating fluidized bed reactors. Material and energy balances were performed using the ASPEN PLUS TM software. Two different modeling approaches are applied to the carbonator. First, the entire active fraction of CaO is assumed to be converted; second, the CO 2 absorption efficiency in the circulating fluidized bed is calculated using an analytical 1D model for fast fluidization. The absorption of SO 2 by CaO is taken into account. The overall plant efficiency depends on the mass flows of fresh limestone and circulating CaO. The process is shown to be economically feasible, having low energy penalties in comparison with other CO 2 capture technologies and it seems to be suited for retro‐fitting existing power plants.
Electron transfer between amphiphilic ferrocenes and electrodes in cationic micellar solution (1992)

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTElectron transfer between amphiphilic ferrocenes and electrodes in cationic micellar solutionAndrew P. Abbott, Giv. Gounili, James M. Bobbitt, James F. Rusling, and Thomas F. KumosinskiCite this: J. Phys. Chem. 1992, 96, 26, 11091–11095Publication Date (Print):December 1, 1992Publication History Published online1 May 2002Published inissue 1 December 1992https://pubs.acs.org/doi/10.1021/j100205a085https://doi.org/10.1021/j100205a085research-articleACS PublicationsRequest reuse permissionsArticle Views241Altmetric-Citations25LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access options Get e-Alerts
Catalytic Hydroliquefaction of Spruce Wood - Elemental Balance and Effect of Catalyst - (1988)

Abstract Catalytic hydroliquefaction of spruce wood particles (ca. 3 mm), suspended in a process derived slurry oil, has been conducted in a three 1-liter-capacity autoclave system using palladium on active charcoal in concentrations of 1 %, 0.5 % and 0.1 % (based on wood) and red mud (10 %) as a once-through catalyst. In a series of successive experiments the carrier slurry oil was separated from the net product oil (NPO) by trapping in a hot separator in order to recycle it. Decreasing Pd amounts increased viscosities of the carrier. In the presence of Pd, wood conversion rates of 95–97 % were obtained and yields of light-and middle distillate NPO decreased from 34 to 30 % when the amount of catalyst was reduced. The use of red mud gave NPO yields of 20 % and char yield increased to 37–43 %. In experiments with Pd, 4 % hydrogen and with red mud 1.7 % hydrogen (based on wood) was consumed. The NPO's were characterized by determination of asphaltene content, molecular weight distribution, elemental composition and boiling point distribution. In all experiments, the oils obtained with Pd had superior properties to those described in the literature and obtained in runs with red mud. Exemplary gas analyses were carried out to close the material balance. The distribution of carbon, hydrogen and oxygen in the liquefaction products was determined and elemental mass balances of some experiments are presented.
Correction of murine ADAMTS13 deficiency by hematopoietic progenitor cell–mediated gene therapy (2009)

ADAMTS13, a metalloprotease primarily synthesized in liver and endothelial cells, cleaves von Willebrand factor (VWF) at the central A2 domain, thereby reducing the sizes of circulating VWF multimers. Genetic or acquired deficiency of plasma ADAMTS13 activity leads to a potentially fatal syndrome, thrombotic thrombocytopenic purpura (TTP). To date, plasma infusion or exchange is the only proven effective therapy for TTP. In search for a better therapy, an autologous transplantation of hematopoietic progenitor cells transduced ex vivo with a self-inactivating lentiviral vector encoding a full-length murine Adamts13 and an enhanced green fluorescent protein (GFP) reporter gene was performed in Adamts13(-/-) mice after irradiation. All recipient mice showed detectable ADAMTS13 antigen and proteolytic activity in plasma despite only low levels of bone marrow chimerism. The levels of plasma ADAMTS13 were sufficient to eliminate the ultralarge VWF multimers and offered systemic protection against ferric chloride-induced arterial thrombosis. The data suggest that hematopoietic progenitor cells can be genetically modified ex vivo and transplanted in an autologous model to provide adequate levels of functional ADAMTS13 metalloprotease. This success may provide the basis for development of a novel therapeutic strategy to cure hereditary TTP in humans.
Generic Strategy of Preparing Fluorescent Conjugated‐Polymer‐Loaded Poly(<scp>DL</scp>‐lactide‐<i>co</i>‐Glycolide) Nanoparticles for Targeted Cell Imaging (2009)

Abstract A general strategy for the preparation of highly fluorescent poly(DL‐lactide‐ co ‐glycolide) (PLGA) nanoparticles (NPs) loaded with conjugated polymers (CPs) is reported. The process involves encapsulation of organic‐soluble CPs with PLGA using a modified solvent extraction/evaporation technique. The obtained NPs are stable in aqueous media with biocompatible and functionalizable surfaces. In addition, fluorescent properties of the CP‐loaded PLGA NPs (CPL NPs) could be fine‐tuned by loading different types of CPs into the PLGA matrix. Four types of CPL NPs are prepared with a volume‐average hydrodynamic diameter ranging from 243 to 272 nm. The application of CPL NPs for bio‐imaging is demonstrated through incubation with MCF‐7 breast cancer cells. Confocal laser scanning microscopy studies reveal that the CPL NPs are internalized in cytoplasm around the nuclei with intense fluorescence. After conjugation with folic acid, cellular uptake of the surface‐functionalized CPL NPs is greatly enhanced via receptor‐mediated endocytosis by MCF‐7 breast cancer cells, as compared to that for NIH/3T3 fibroblast cells, which indicates a selective targeting effect of the folate‐functionalized CPL NPs in cellular imaging. The merits of CPL NPs, such as low cytotoxicity, high fluorescence, good photostability, and feasible surface functionalization, will inspire extensive study of CPL NPs as a new generation of probes for specific biological imaging and detection.