Sample records for chemical interaction induced

  1. Improving analytical methods for protein-protein interaction through implementation of chemically inducible dimerization

    DEFF Research Database (Denmark)

    Andersen, T. G.; Nintemann, S. J.; Marek, M.;


    When investigating interactions between two proteins with complementary reporter tags in yeast two-hybrid or split GFP assays, it remains troublesome to discriminate true-from false-negative results and challenging to compare the level of interaction across experiments. This leads to decreased...... sensitivity and renders analysis of weak or transient interactions difficult to perform. In this work, we describe the development of reporters that can be chemically induced to dimerize independently of the investigated interactions and thus alleviate these issues. We incorporated our reporters...

  2. Improving analytical methods for protein-protein interaction through implementation of chemically inducible dimerization

    DEFF Research Database (Denmark)

    Andersen, Tonni Grube; Nintemann, Sebastian; Marek, Magdalena;


    into the widely used split ubiquitin-, bimolecular fluorescence complementation (BiFC)- and Forster resonance energy transfer (FRET)-based methods and investigated different protein-protein interactions in yeast and plants. We demonstrate the functionality of this concept by the analysis of weakly interacting...... proteins from specialized metabolism in the model plant Arabidopsis thaliana. Our results illustrate that chemically induced dimerization can function as a built-in control for split-based systems that is easily implemented and allows for direct evaluation of functionality....

  3. Changes in chemical interactions and protein conformation during heat-induced wheat gluten gel formation. (United States)

    Wang, Kai-Qiang; Luo, Shui-Zhong; Zhong, Xi-Yang; Cai, Jing; Jiang, Shao-Tong; Zheng, Zhi


    In order to elucidate the heat-induced wheat gluten gel formation mechanism, changes in chemical interactions and protein conformation were investigated during gelation. The contribution of ionic and hydrogen bonds were found to decrease from 0.746 and 4.133g/L to 0.397 and 2.733g/L, respectively, as the temperature increased from 25 to 90°C. Moreover, the free SH content remarkably decreased from 37.91 to 19.79μmol/g during gelation. Ultraviolet absorption spectra and intrinsic fluorescence spectra suggested that wheat gluten unfolded during the heating process. In addition, wheat gluten gels treated at 80 and 90°C exhibited a "steric hindrance" effect, which can be attributed to the formation of aggregates. Fourier transform infrared spectra suggested that the random coil content increased at low temperatures (40 and 50°C), whereas the content of intermolecular β-sheets due to protein aggregation increased from 38.10% to 44.28% when the gelation temperature was 90°C.

  4. Interactive Chemical Reactivity Exploration

    CERN Document Server

    Haag, Moritz P; Bosson, Mael; Redon, Stephane; Reiher, Markus


    Elucidating chemical reactivity in complex molecular assemblies of a few hundred atoms is, despite the remarkable progress in quantum chemistry, still a major challenge. Black-box search methods to find intermediates and transition-state structures might fail in such situations because of the high-dimensionality of the potential energy surface. Here, we propose the concept of interactive chemical reactivity exploration to effectively introduce the chemist's intuition into the search process. We employ a haptic pointer device with force-feedback to allow the operator the direct manipulation of structures in three dimensions along with simultaneous perception of the quantum mechanical response upon structure modification as forces. We elaborate on the details of how such an interactive exploration should proceed and which technical difficulties need to be overcome. All reactivity-exploration concepts developed for this purpose have been implemented in the Samson programming environment.

  5. Improving analytical methods for protein-protein interaction through implementation of chemically inducible dimerization

    DEFF Research Database (Denmark)

    Andersen, Tonni Grube; Nintemann, Sebastian; Marek, Magdalena;


    When investigating interactions between two proteins with complementary reporter tags in yeast two-hybrid or split GFP assays, it remains troublesome to discriminate true-from false-negative results and challenging to compare the level of interaction across experiments. This leads to decreased se...

  6. Hydrophobic interactions and chemical reactivity

    NARCIS (Netherlands)

    Otto, Sijbren; Engberts, Jan B.F.N.


    This perspective describes how kinetic studies of organic reactions can be used to increase our understanding of hydrophobic interactions. In turn, our understanding of hydrophobic interactions can be used as a tool to influence chemical reactions.

  7. Chemical Force Microscopy of Chemical and Biological Interactions

    Energy Technology Data Exchange (ETDEWEB)

    Noy, A


    Interactions between chemical functionalities define outcomes of the vast majority of important events in chemistry, biology and materials science. Chemical Force Microscopy (CFM)--a technique that uses direct chemical functionalization of AFM probes with specific functionalities--allows researchers to investigate these important interactions directly. We review the basic principles of CFM, some examples of its application, and theoretical models that provide the basis for understanding the experimental results. We also emphasize application of modern kinetic theory of non-covalent interactions strength to the analysis of CFM data.

  8. Human metabolic interactions of environmental chemicals. (United States)

    Hodgson, Ernest; Rose, Randy L


    Investigations utilizing recombinant human xenobiotic-metabolizing enzymes as well as human hepatocytes have revealed a number of interactions not only between different environmental chemicals (ECs) but also between ECs and endogenous metabolites. Organophosphorus insecticides (OPs) are potent inhibitors of the human metabolism of carbaryl, carbofuran, DEET and fipronil, as well as the jet fuel components, nonane and naphthalene. OPs are potent irreversible inhibitors of testosterone metabolism by cytochrome P450 (CYP) 3A4 and of estradiol metabolism by CYP3A4 and CYP1A2. All of these CYP inhibitions are believed to be due to the release of reactive sulfur during CYP-catalyzed oxidative desulfuration. It has also been shown that the esterase(s) responsible for the initial step in permethrin metabolism in human liver is inhibited by both chlorpyrifos oxon and carbaryl. A number of pesticides, including chlorpyrifos, fipronil and permethrin, and the repellent, DEET, have been shown to be inducers of CYP isoforms in human hepatocytes, with fipronil being the most potent. Several agrochemicals, including fipronil and the pyrethroids, permethrin and deltamethrin, show toxicity toward human hepatocytes with fipronil being the most potent in this regard. Endosulfan-alpha, which has shown promise as a model substrate for phenotyping CYP3A4 and CYP2B6 in human liver microsomes, is also an inducer of CYP2B6, acting through the PXR receptor.

  9. Predicting Drugs Side Effects Based on Chemical-Chemical Interactions and Protein-Chemical Interactions

    Directory of Open Access Journals (Sweden)

    Lei Chen


    Full Text Available A drug side effect is an undesirable effect which occurs in addition to the intended therapeutic effect of the drug. The unexpected side effects that many patients suffer from are the major causes of large-scale drug withdrawal. To address the problem, it is highly demanded by pharmaceutical industries to develop computational methods for predicting the side effects of drugs. In this study, a novel computational method was developed to predict the side effects of drug compounds by hybridizing the chemical-chemical and protein-chemical interactions. Compared to most of the previous works, our method can rank the potential side effects for any query drug according to their predicted level of risk. A training dataset and test datasets were constructed from the benchmark dataset that contains 835 drug compounds to evaluate the method. By a jackknife test on the training dataset, the 1st order prediction accuracy was 86.30%, while it was 89.16% on the test dataset. It is expected that the new method may become a useful tool for drug design, and that the findings obtained by hybridizing various interactions in a network system may provide useful insights for conducting in-depth pharmacological research as well, particularly at the level of systems biomedicine.

  10. Characterizing Molecular Interactions in Chemical Systems. (United States)

    Günther, David; Boto, Roberto A; Contreras-Garcia, Juila; Piquemal, Jean-Philip; Tierny, Julien


    Interactions between atoms have a major influence on the chemical properties of molecular systems. While covalent interactions impose the structural integrity of molecules, noncovalent interactions govern more subtle phenomena such as protein folding, bonding or self assembly. The understanding of these types of interactions is necessary for the interpretation of many biological processes and chemical design tasks. While traditionally the electron density is analyzed to interpret the quantum chemistry of a molecular system, noncovalent interactions are characterized by low electron densities and only slight variations of them--challenging their extraction and characterization. Recently, the signed electron density and the reduced gradient, two scalar fields derived from the electron density, have drawn much attention in quantum chemistry since they enable a qualitative visualization of these interactions even in complex molecular systems and experimental measurements. In this work, we present the first combinatorial algorithm for the automated extraction and characterization of covalent and noncovalent interactions in molecular systems. The proposed algorithm is based on a joint topological analysis of the signed electron density and the reduced gradient. Combining the connectivity information of the critical points of these two scalar fields enables to visualize, enumerate, classify and investigate molecular interactions in a robust manner. Experiments on a variety of molecular systems, from simple dimers to proteins or DNA, demonstrate the ability of our technique to robustly extract these interactions and to reveal their structural relations to the atoms and bonds forming the molecules. For simple systems, our analysis corroborates the observations made by the chemists while it provides new visual and quantitative insights on chemical interactions for larger molecular systems.

  11. Bimatoprost-induced chemical blepharoplasty. (United States)

    Sarnoff, Deborah S; Gotkin, Robert H


    We report significant changes in the appearance of the periorbital area, beyond eyelash enhancement, induced by the topical application of bimatoprost ophthalmic solution, 0.03% (Latisse®, Allergan, Inc., Irvine, CA). To our knowledge, this is the first report in the dermatology or plastic surgery literature describing the rejuvenating effect and overall improvement in the appearance of the periorbital area resulting from applying Latisse to the upper eyelid margins. To date, reports in the literature discuss side-effects and potential complications of topical bimatoprost therapy causing a constellation of findings known as PAP (prostaglandin-associated periorbitopathy). While periorbitopathy implies pathology or a state of disease, we report changes that can be perceived as an improvement in the overall appearance of the periorbital area. We, therefore, propose a name change from PAP to PAPS - prostaglandin- associated periorbital syndrome. This better describes the beneficial, as well as the possible negative effects of topical bimatoprost. Although there is a risk for periorbital disfigurement, when used bilaterally, in properly selected candidates and titrated appropriately, bimatoprost can be beneficial. The striking improvement in the appearance of some individuals warrants further research into the potential use of topical bimatoprost to achieve a "chemical blepharoplasty."

  12. Interactive Mathematica Simulations in Chemical Engineering Courses (United States)

    Falconer, John L.; Nicodemus, Garret D.


    Interactive Mathematica simulations with graphical displays of system behavior are an excellent addition to chemical engineering courses. The Manipulate command in Mathematica creates on-screen controls that allow users to change system variables and see the graphical output almost instantaneously. They can be used both in and outside class. More…

  13. Chemical reaction due to stronger Ramachandran interaction

    Indian Academy of Sciences (India)

    Andrew Das Arulsamy


    The origin of a chemical reaction between two reactant atoms is associated with the activation energy, on the assumption that, high-energy collisions between these atoms, are the ones that overcome the activation energy. Here, we show that a stronger attractive van der Waals (vdW) and electron-ion Coulomb interactions between two polarized atoms are responsible for initiating a chemical reaction, either before or after the collision. We derive this stronger vdW attraction formula exactly using the quasi one-dimensional Drude model within the ionization energy theory and the energy-level spacing renormalization group method. Along the way, we expose the precise physical mechanism responsible for the existence of a stronger vdW interaction for both long and short distances, and also show how to technically avoid the electron-electron Coulomb repulsion between polarized electrons from these two reactant atoms. Finally, we properly and correctly associate the existence of this stronger attraction with Ramachandran’s `normal limits’ (distance shorter than what is allowed by the standard vdW bond) between chemically nonbonded atoms.

  14. The Use of Chemical-Chemical Interaction and Chemical Structure to Identify New Candidate Chemicals Related to Lung Cancer.

    Directory of Open Access Journals (Sweden)

    Lei Chen

    Full Text Available Lung cancer causes over one million deaths every year worldwide. However, prevention and treatment methods for this serious disease are limited. The identification of new chemicals related to lung cancer may aid in disease prevention and the design of more effective treatments. This study employed a weighted network, constructed using chemical-chemical interaction information, to identify new chemicals related to two types of lung cancer: non-small lung cancer and small-cell lung cancer. Then, a randomization test as well as chemical-chemical interaction and chemical structure information were utilized to make further selections. A final analysis of these new chemicals in the context of the current literature indicates that several chemicals are strongly linked to lung cancer.

  15. The interaction of Arabidopsis with Piriformospora indica shifts from initial transient stress induced by fungus-released chemical mediators to a mutualistic interaction after physical contact of the two symbionts


    Vahabi, K.; Sherameti, I.; Bakshi, M.; Mrozinska, A.; Ludwig, A.; M. Reichelt; Oelmüller, R


    Background Piriformospora indica, an endophytic fungus of Sebacinales, colonizes the roots of many plant species including Arabidopsis thaliana. The symbiotic interaction promotes plant performance, growth and resistance/tolerance against abiotic and biotic stress. Results We demonstrate that exudated compounds from the fungus activate stress and defense responses in the Arabidopsis roots and shoots before the two partners are in physical contact. They induce stomata closure, stimulate reacti...

  16. Pharmit: interactive exploration of chemical space. (United States)

    Sunseri, Jocelyn; Koes, David Ryan


    Pharmit ( provides an online, interactive environment for the virtual screening of large compound databases using pharmacophores, molecular shape and energy minimization. Users can import, create and edit virtual screening queries in an interactive browser-based interface. Queries are specified in terms of a pharmacophore, a spatial arrangement of the essential features of an interaction, and molecular shape. Search results can be further ranked and filtered using energy minimization. In addition to a number of pre-built databases of popular compound libraries, users may submit their own compound libraries for screening. Pharmit uses state-of-the-art sub-linear algorithms to provide interactive screening of millions of compounds. Queries typically take a few seconds to a few minutes depending on their complexity. This allows users to iteratively refine their search during a single session. The easy access to large chemical datasets provided by Pharmit simplifies and accelerates structure-based drug design. Pharmit is available under a dual BSD/GPL open-source license.

  17. Discriminative Chemical Patterns: Automatic and Interactive Design. (United States)

    Bietz, Stefan; Schomburg, Karen T; Hilbig, Matthias; Rarey, Matthias


    The classification of molecules with respect to their inhibiting, activating, or toxicological potential constitutes a central aspect in the field of cheminformatics. Often, a discriminative feature is needed to distinguish two different molecule sets. Besides physicochemical properties, substructures and chemical patterns belong to the descriptors most frequently applied for this purpose. As a commonly used example of this descriptor class, SMARTS strings represent a powerful concept for the representation and processing of abstract chemical patterns. While their usage facilitates a convenient way to apply previously derived classification rules on new molecule sets, the manual generation of useful SMARTS patterns remains a complex and time-consuming process. Here, we introduce SMARTSminer, a new algorithm for the automatic derivation of discriminative SMARTS patterns from preclassified molecule sets. Based on a specially adapted subgraph mining algorithm, SMARTSminer identifies structural features that are frequent in only one of the given molecule classes. In comparison to elemental substructures, it also supports the consideration of general and specific SMARTS features. Furthermore, SMARTSminer is integrated into an interactive pattern editor named SMARTSeditor. This allows for an intuitive visualization on the basis of the SMARTSviewer concept as well as interactive adaption and further improvement of the generated patterns. Additionally, a new molecular matching feature provides an immediate feedback on a pattern's matching behavior across the molecule sets. We demonstrate the utility of the SMARTSminer functionality and its integration into the SMARTSeditor software in several different classification scenarios.

  18. Chemical Genetic Dissection of Brassinosteroid-Ethylene Interaction

    Institute of Scientific and Technical Information of China (English)

    Joshua M.Gendron; Asif Haque; Nathan Gendron; Timothy Chang; Tadao Asami; Zhi-Yong Wang


    We undertook a chemical genetics screen to identify chemical inhibitors of brassinosteroid (BR) action.From a chemical library of 10,000 small molecules,one compound was found to inhibit hypocotyl length and activate the expression of a BR-repressed reporter gene (CPD::GUS) in Arabidopsis,and it was named brassinopride (BRP).These effects of BRP could be reversed by co-treatment with brassinolide,suggesting that BRP either directly or indirectly inhibits BR biosynthesis.Interestingly,the compound causes exaggerated apical hooks,similar to that caused by ethylene treatment.The BRP-induced apical hook phenotype can be blocked by a chemical inhibitor of ethylene perception or an ethylene-insensitive mutant,suggesting that,in addition to inhibiting BR,BRP activates ethylene response.Analysis of BRP analogs provided clues about structural features important for its effects on two separate targets in the BR and ethylene pathways.Analyses of the responses of various BR and ethylene mutants to BRP,ethylene,and BR treatments revealed modes of cross-talk between ethylene and BR in dark-grown seedlings.Our results suggest that active downstream BR signaling,but not BR synthesis or a BR gradient,is required for ethylene-induced apical hook formation.The BRP-related compounds can be useful tools for manipulating plant growth and studying hormone interactions.

  19. Can the hydrophilicity of functional monomers affect chemical interaction? (United States)

    Feitosa, V P; Ogliari, F A; Van Meerbeek, B; Watson, T F; Yoshihara, K; Ogliari, A O; Sinhoreti, M A; Correr, A B; Cama, G; Sauro, S


    The number of carbon atoms and/or ester/polyether groups in spacer chains may influence the interaction of functional monomers with calcium and dentin. The present study assessed the chemical interaction and bond strength of 5 standard-synthesized phosphoric-acid ester functional monomers with different spacer chain characteristics, by atomic absorption spectroscopy (AAS), ATR-FTIR, thin-film x-ray diffraction (TF-XRD), scanning electron microscopy (SEM), and microtensile bond strength (μTBS). The tested functional monomers were 2-MEP (two-carbon spacer chain), 10-MDP (10-carbon), 12-MDDP (12-carbon), MTEP (more hydrophilic polyether spacer chain), and CAP-P (intermediate hydrophilicity ester spacer). The intensity of monomer-calcium salt formation measured by AAS differed in the order of 12-MDDP=10-MDP>CAP-P>MTEP>2-MEP. FTIR and SEM analyses of monomer-treated dentin surfaces showed resistance to rinsing for all monomer-dentin bonds, except with 2-MEP. TF-XRD confirmed the weaker interaction of 2-MEP. Highest µTBS was observed for 12-MDDP and 10-MDP. A shorter spacer chain (2-MEP) of phosphate functional monomers induced formation of unstable monomer-calcium salts, and lower chemical interaction and dentin bond strength. The presence of ester or ether groups within longer spacer carbon chains (CAP-P and MTEP) may affect the hydrophilicity, μTBS, and also the formation of monomer-calcium salts.

  20. Study of chemical and radiation induced carcinogenesis

    Energy Technology Data Exchange (ETDEWEB)

    Chmura, A.


    The study of chemical and radiation induced carcinogenesis has up to now based many of its results on the detection of genetic aberrations using the fluorescent in situ hybridization (FISH) technique. FISH is time consuming and this tends to hinder its use for looking at large numbers of samples. We are currently developing new technological advances which will increase the speed, clarity and functionality of the FISH technique. These advances include multi-labeled probes, amplification techniques, and separation techniques.

  1. Rhizosphere chemical dialogues: plant-microbe interactions

    Energy Technology Data Exchange (ETDEWEB)

    Badri, D.V.; van der Lelie, D.; Weir, T. L.; Vivanco, J. M.


    Every organism on earth relies on associations with its neighbors to sustain life. For example, plants form associations with neighboring plants, microflora, and microfauna, while humans maintain symbiotic associations with intestinal microbial flora, which is indispensable for nutrient assimilation and development of the innate immune system. Most of these associations are facilitated by chemical cues exchanged between the host and the symbionts. In the rhizosphere, which includes plant roots and the surrounding area of soil influenced by the roots, plants exude chemicals to effectively communicate with their neighboring soil organisms. Here we review the current literature pertaining to the chemical communication that exists between plants and microorganisms and the biological processes they sustain.

  2. Predicting Anatomical Therapeutic Chemical (ATC classification of drugs by integrating chemical-chemical interactions and similarities.

    Directory of Open Access Journals (Sweden)

    Lei Chen

    Full Text Available The Anatomical Therapeutic Chemical (ATC classification system, recommended by the World Health Organization, categories drugs into different classes according to their therapeutic and chemical characteristics. For a set of query compounds, how can we identify which ATC-class (or classes they belong to? It is an important and challenging problem because the information thus obtained would be quite useful for drug development and utilization. By hybridizing the informations of chemical-chemical interactions and chemical-chemical similarities, a novel method was developed for such purpose. It was observed by the jackknife test on a benchmark dataset of 3,883 drug compounds that the overall success rate achieved by the prediction method was about 73% in identifying the drugs among the following 14 main ATC-classes: (1 alimentary tract and metabolism; (2 blood and blood forming organs; (3 cardiovascular system; (4 dermatologicals; (5 genitourinary system and sex hormones; (6 systemic hormonal preparations, excluding sex hormones and insulins; (7 anti-infectives for systemic use; (8 antineoplastic and immunomodulating agents; (9 musculoskeletal system; (10 nervous system; (11 antiparasitic products, insecticides and repellents; (12 respiratory system; (13 sensory organs; (14 various. Such a success rate is substantially higher than 7% by the random guess. It has not escaped our notice that the current method can be straightforwardly extended to identify the drugs for their 2(nd-level, 3(rd-level, 4(th-level, and 5(th-level ATC-classifications once the statistically significant benchmark data are available for these lower levels.

  3. Space Vehicle Chemical Interactions and Technologies (United States)


    ABSTRACT This report details basic physics /chemistry associated with electrospray propulsion technology, plasma processes in Hall effect thrusters...funded research group performing basic science measurements focused on the chemistry and fundamental physics of processes occurring in low- Earth orbit...miniature sensors, and new algorithms and models to identify hostile objects in space . Understanding the chemical and physical processes associated with

  4. Chemically induced mouse models of intestinal inflammation. (United States)

    Wirtz, Stefan; Neufert, Clemens; Weigmann, Benno; Neurath, Markus F


    Animal models of intestinal inflammation are indispensable for our understanding of the pathogenesis of Crohn disease and ulcerative colitis, the two major forms of inflammatory bowel disease in humans. Here, we provide protocols for establishing murine 2,4,6-trinitro benzene sulfonic acid (TNBS)-, oxazolone- and both acute and chronic dextran sodium sulfate (DSS) colitis, the most widely used chemically induced models of intestinal inflammation. In the former two models, colitis is induced by intrarectal administration of the covalently reactive reagents TNBS/oxazolone, which are believed to induce a T-cell-mediated response against hapten-modified autologous proteins/luminal antigens. In the DSS model, mice are subjected several days to drinking water supplemented with DSS, which seems to be directly toxic to colonic epithelial cells of the basal crypts. The procedures for the hapten models of colitis and acute DSS colitis can be accomplished in about 2 weeks but the protocol for chronic DSS colitis takes about 2 months.

  5. Simulation of chemical kinetics in sodium-concrete interactions

    Institute of Scientific and Technical Information of China (English)


    Sodium-concrete interaction is a key safety-related issue in safety analysis of liquid metal cooled fast breeder reactors (LMFBRs). The chemical kinetics model is a key component of the sodium-concrete interaction model. Conservation equations integrated in sodium-concrete interaction model cannot be solved without a set of relationships that couple the equations together, and this may be done by the chemical kinetics model. Simultaneously,simulation of chemical kinetics is difficult due to complexity of the mechanism of chemical reactions between sodium and concrete. This paper describes the chemical kinetics simulation under some hypotheses. The chemical kinetics model was integrated with the conservation equations to form a computer code. Penetration depth, penetration rate,hydrogen flux, reaction heat, etc. can be provided by this code. Theoretical models and computational procedure were recounted in detail. Good agreements of an overall transient behavior were obtained in a series of sodium-concrete interaction experiment analysis. Comparison between analytical and experimental results showed that the chemical kinetics model presented in this paper was creditable and reasonable for simulating the sodium-concrete interactions.

  6. Statistically designed experiments to screen chemical mixtures for possible interactions

    NARCIS (Netherlands)

    Groten, J.P.; Tajima, O.; Feron, V.J.; Schoen, E.D.


    For the accurate analysis of possible interactive effects of chemicals in a defined mixture, statistical designs are necessary to develop clear and manageable experiments. For instance, factorial designs have been successfully used to detect two-factor interactions. Particularly useful for this purp

  7. Climate-chemical interactions and greenhouse effects of trace gases (United States)

    Shi, Guang-Yu; Fan, Xiao-Biao


    A completely coupled one-dimensional radiative-convective (RC) and photochemical-diffusion (PC) model has been developed recently and used to study the climate-chemical interactions. The importance of radiative-chemical interactions within the troposphere and stratosphere has been examined in some detail. We find that increases of radiatively and/or chemically active trace gases such as CO2, CH4 and N2O have both the direct effects and the indirect effects on climate change by changing the atmospheric O3 profile through their interaction with chemical processes in the atmosphere. It is also found that the climatic effect of ozone depends strongly on its vertical distribution throughout the troposphere and stratosphere, as well on its column amount in the atmosphere.

  8. Acute and subacute chemical-induced lung injuries: HRCT findings

    Energy Technology Data Exchange (ETDEWEB)

    Akira, Masanori, E-mail: [Department of Radiology, National Hospital Organization Kinki-Chuo Chest Medical Center, 1180 Nagasone-cho, Kita-ku, Sakai City, Osaka 591-8555 (Japan); Suganuma, Narufumi [Department of Environmental Medicine, Kochi Medical School (Japan)


    Lung injury caused by chemicals includes bronchitis, bronchiolitis, chemical pneumonitis, pulmonary edema, acute respiratory distress syndrome, organizing pneumonia, hypersensitivity pneumonitis, acute eosinophilic pneumonia, and sarcoid-like granulomatous lung disease. Each chemical induces variable pathophysiology and the situation resembles to the drug induced lung disease. The HRCT features are variable and nonspecific, however HRCT may be useful in the evaluation of the lung injuries and so we should know about HRCT features of lung parenchymal abnormalities caused by chemicals.

  9. Cumulative risk: toxicity and interactions of physical and chemical stressors. (United States)

    Rider, Cynthia V; Boekelheide, Kim; Catlin, Natasha; Gordon, Christopher J; Morata, Thais; Selgrade, Maryjane K; Sexton, Kenneth; Simmons, Jane Ellen


    Recent efforts to update cumulative risk assessment procedures to incorporate nonchemical stressors ranging from physical to psychosocial reflect increased interest in consideration of the totality of variables affecting human health and the growing desire to develop community-based risk assessment methods. A key roadblock is the uncertainty as to how nonchemical stressors behave in relationship to chemical stressors. Physical stressors offer a reasonable starting place for measuring the effects of nonchemical stressors and their modulation of chemical effects (and vice versa), as they clearly differ from chemical stressors; and "doses" of many physical stressors are more easily quantifiable than those of psychosocial stressors. There is a commonly held belief that virtually nothing is known about the impact of nonchemical stressors on chemically mediated toxicity or the joint impact of coexposure to chemical and nonchemical stressors. Although this is generally true, there are several instances where a substantial body of evidence exists. A workshop titled "Cumulative Risk: Toxicity and Interactions of Physical and Chemical Stressors" held at the 2013 Society of Toxicology Annual Meeting provided a forum for discussion of research addressing the toxicity of physical stressors and what is known about their interactions with chemical stressors, both in terms of exposure and effects. Physical stressors including sunlight, heat, radiation, infectious disease, and noise were discussed in reference to identifying pathways of interaction with chemical stressors, data gaps, and suggestions for future incorporation into cumulative risk assessments.

  10. Evaluation of Chemical Interactions between Small Molecules in the Gas Phase Using Chemical Force Microscopy. (United States)

    Lee, Jieun; Ju, Soomi; Kim, In Tae; Jung, Sun-Hwa; Min, Sun-Joon; Kim, Chulki; Sim, Sang Jun; Kim, Sang Kyung


    Chemical force microscopy analyzes the interactions between various chemical/biochemical moieties in situ. In this work we examined force-distance curves and lateral force to measure the interaction between modified AFM tips and differently functionalized molecular monolayers. Especially for the measurements in gas phase, we investigated the effect of humidity on the analysis of force-distance curves and the images in lateral force mode. Flat chemical patterns composed of different functional groups were made through micro-contact printing and lateral force mode provided more resolved analysis of the chemical patterns. From the images of 1-octadecanethiol/11-mercapto-1-undecanoic acid patterns, the amine group functionalized tip brought out higher contrast of the patterns than an intact silicon nitride tip owing to the additional chemical interaction between carboxyl and amine groups. For more complex chemical interactions, relative chemical affinities toward specific peptides were assessed on the pattern of 1-octadecanethiol/phenyl-terminated alkanethiol. The lateral image of chemical force microscopy reflected specific preference of a peptide to phenyl group as well as the hydrophobic interaction.

  11. Interaction-Induced Mode Switching in Microlasers

    CERN Document Server

    Ge, Li; Johnson, Steven G; Rotter, Stefan; Tureci, Hakan E; Cerjan, Alexander; Cao, Hui; Stone, A Douglas


    We demonstrate that due to strong modal interactions through cross-gain saturation, the onset of a new lasing mode can switch off an existing mode via a negative power slope. In this process of interaction-induced mode switching (IMS) the two involved modes maintain their identities, i.e. they do not change their spatial field patterns or lasing frequencies. For a fixed pump profile, a simple analytic criterion for the occurrence of IMS is given in terms of their self- and cross-interaction coefficients and non-interacting thresholds, which is verified for the example of a two-dimensional microdisk laser. When the spatial pump profile is varied as the pump power is increased, IMS can be induced even when it would not occur with a fixed pump profile, as we show for two coupled laser cavities. Our findings may have potential applications in robust and flexible all-optical switching.

  12. Chemically induced compaction bands in geomaterials (United States)

    Stefanou, Ioannis; Sulem, Jean


    Compaction bands play an important role in oil production and may provide useful information on various geological processes. Various mechanisms can be involved at different scales: the micro scale (e.g. the grain scale), the meso scale (e.g. the Representative Element Volume) and the macro scale (e.g. the structure). Moreover, hydro-chemo-mechanical couplings might play an important role in triggering instabilities in the form of compaction bands. Compaction bands can be seen as an instability of the underneath mathematical problem leading to localization of deformation [1,2,3]. Here we explore the conditions of compaction banding in quartz-based geomaterials by considering the effect of chemical dissolution and precipitation [4,5]. In due course of the loading process grain crushing affects the residual strength, the porosity and the permeability of the material. Moreover, at the micro-level, grain crushing results in an increase of the grain specific surface, which accelerates the dissolution [6]. Consequently, the silica is removed more rapidly from the grain skeleton and the overall mechanical properties are degraded due to chemical factors. The proposed model accounts for these phenomena. In particular, the diffusion of the diluted in the water silica is considered through the mass balance equation of the porous medium. The reduction of the mechanical strength of the material is described through a macroscopic failure criterion with chemical softening. The grain size reduction is related to the total energy input [7]. A grain size and porosity dependent permeability law is adopted. These degradation mechanisms are coupled with the dissolution/precipitation reaction kinetics. The obtained hydro-chemo-mechanical model is used to investigate the conditions, the material parameters and the chemical factors inducing compaction bands formation. References [1] J.W. Rudnicki, and J.R. Rice. "Conditions for the Localization of Deformation in Pressure

  13. Modeling drug- and chemical- induced hepatotoxicity with systems biology approaches

    Directory of Open Access Journals (Sweden)

    Sudin eBhattacharya


    Full Text Available We provide an overview of computational systems biology approaches as applied to the study of chemical- and drug-induced toxicity. The concept of ‘toxicity pathways’ is described in the context of the 2007 US National Academies of Science report, Toxicity testing in the 21st Century: A Vision and A Strategy. Pathway mapping and modeling based on network biology concepts are a key component of the vision laid out in this report for a more biologically-based analysis of dose-response behavior and the safety of chemicals and drugs. We focus on toxicity of the liver (hepatotoxicity – a complex phenotypic response with contributions from a number of different cell types and biological processes. We describe three case studies of complementary multi-scale computational modeling approaches to understand perturbation of toxicity pathways in the human liver as a result of exposure to environmental contaminants and specific drugs. One approach involves development of a spatial, multicellular virtual tissue model of the liver lobule that combines molecular circuits in individual hepatocytes with cell-cell interactions and blood-mediated transport of toxicants through hepatic sinusoids, to enable quantitative, mechanistic prediction of hepatic dose-response for activation of the AhR toxicity pathway. Simultaneously, methods are being developing to extract quantitative maps of intracellular signaling and transcriptional regulatory networks perturbed by environmental contaminants, using a combination of gene expression and genome-wide protein-DNA interaction data. A predictive physiological model (DILIsymTM to understand drug-induced liver injury (DILI, the most common adverse event leading to termination of clinical development programs and regulatory actions on drugs, is also described. The model initially focuses on reactive metabolite-induced DILI in response to administration of acetaminophen, and spans multiple biological scales.

  14. The role of chemical interactions in ion-solid processes

    Energy Technology Data Exchange (ETDEWEB)

    Dodson, B.W.


    Computer simulation of low-energy ion-solid processes has greatly broadened in scope in recent years. In particular, realistic descriptions of the ion-solid and solid-solid interactions can now be utilized. The molecular dynamics technique, in which the equations of motion of the interacting atoms are numerically integrated, can now be used to characterize ion-solid interactions in a range of model material systems. Despite practical limitations of this procedure, a number of substantial results have appeared. The available results are examined to investigate the qualitative influence that chemical interactions have on low-energy ion-solid processes. 26 refs., 4 figs.

  15. A chemical chaperone induces inhomogeneous conformational changes in flexible proteins. (United States)

    Hamdane, Djemel; Velours, Christophe; Cornu, David; Nicaise, Magali; Lombard, Murielle; Fontecave, Marc


    Organic osmolytes also known as chemical chaperones are major cellular compounds that favor, by an unclear mechanism, protein's compaction and stabilization of the native state. Here, we have examined the chaperone effect of the naturally occurring trimethylamine N-oxide (TMAO) osmolyte on a loosely packed protein (LPP), known to be a highly flexible form, using an apoprotein mutant of the flavin-dependent RNA methyltransferase as a model. Thermal and chemical denaturation experiments showed that TMAO stabilizes the structural integrity of the apoprotein dramatically. The denaturation reaction is irreversible indicating that the stability of the apoprotein is under kinetic control. This result implies that the stabilization is due to a TMAO-induced reconfiguration of the flexible LPP state, which leads to conformational limitations of the apoprotein likely driven by favorable entropic contribution. Evidence for the conformational perturbation of the apoprotein had been obtained through several biophysical approaches notably analytical ultracentrifugation, circular dichroism, fluorescence spectroscopy, labelling experiments and proteolysis coupled to mass spectrometry. Unexpectedly, TMAO promotes an overall elongation or asymmetrical changes of the hydrodynamic shape of the apoprotein without alteration of the secondary structure. The modulation of the hydrodynamic properties of the protein is associated with diverse inhomogenous conformational changes: loss of the solvent accessible cavities resulting in a dried protein matrix; some side-chain residues initially buried become solvent exposed while some others become hidden. Consequently, the TMAO-induced protein state exhibits impaired capability in the flavin binding process. Our study suggests that the nature of protein conformational changes induced by the chemical chaperones may be specific to protein packing and plasticity. This could be an efficient mechanism by which the cell controls and finely tunes the

  16. Chemical leukoderma induced by dimethyl sulfate* (United States)

    Gozali, Maya Valeska; Zhang, Jia-an; Yi, Fei; Zhou, Bing-rong; Luo, Dan


    Chemical leukoderma occurs due to the toxic effect of a variety of chemical agents. Mechanisms include either destruction or inhibition of melanocytes. We report two male patients (36 and 51 years old) who presented with multiple hypopigmented macules and patches on the neck, wrist, and legs after exposure to dimethyl sulfate in a chemical industry. Physical examination revealed irregular depigmentation macules with sharp edges and clear hyperpigmentation around the lesions. History of repeated exposure to a chemical agent can help the clinical diagnosis of chemical leukoderma. This diagnosis is very important for prognosis and therapeutic management of the disease.

  17. Chemical-gene interaction networks and causal reasoning for ... (United States)

    Evaluating the potential human health and ecological risks associated with exposures to complex chemical mixtures in the environment is one of the main challenges of chemical safety assessment and environmental protection. There is a need for approaches that can help to integrate chemical monitoring and biological effects data to evaluate risks associated with chemicals present in the environment. Here, we used prior knowledge about chemical-gene interactions to develop a knowledge assembly model for detected chemicals at five locations near the North Branch and Chisago wastewater treatment plants (WWTP) in the St. Croix River Basin, MN and WI. The assembly model was used to generate hypotheses about the biological impacts of the chemicals at each location. The hypotheses were tested using empirical hepatic gene expression data from fathead minnows exposed for 12 d at each location. Empirical gene expression data were also mapped to the assembly models to evaluate the likelihood of a chemical contributing to the observed biological responses using richness and concordance statistics. The prior knowledge approach was able predict the observed biological pathways impacted at one site but not the other. Atrazine was identified as a potential contributor to the observed gene expression responses at a location upstream of the North Branch WTTP. Four chemicals were identified as contributors to the observed biological responses at the effluent and downstream o

  18. Competition induces allelopathy but suppresses growth and anti-herbivore defence in a chemically rich seaweed. (United States)

    Rasher, Douglas B; Hay, Mark E


    Many seaweeds and terrestrial plants induce chemical defences in response to herbivory, but whether they induce chemical defences against competitors (allelopathy) remains poorly understood. We evaluated whether two tropical seaweeds induce allelopathy in response to competition with a reef-building coral. We also assessed the effects of competition on seaweed growth and seaweed chemical defence against herbivores. Following 8 days of competition with the coral Porites cylindrica, the chemically rich seaweed Galaxaura filamentosa induced increased allelochemicals and became nearly twice as damaging to the coral. However, it also experienced significantly reduced growth and increased palatability to herbivores (because of reduced chemical defences). Under the same conditions, the seaweed Sargassum polycystum did not induce allelopathy and did not experience a change in growth or palatability. This is the first demonstration of induced allelopathy in a seaweed, or of competitors reducing seaweed chemical defences against herbivores. Our results suggest that the chemical ecology of coral-seaweed-herbivore interactions can be complex and nuanced, highlighting the need to incorporate greater ecological complexity into the study of chemical defence.

  19. Chemical and biological rhizosphere interactions in low zinc soils

    NARCIS (Netherlands)

    Duffner, A.


    Abstract of the PhD thesis entitled “Chemical and biological rhizosphere interactions in low zinc soils” by Andreas Duffner Soil provides ecosystem services critical for life. The availability of micronutrients, such as zinc (Zn), in soils is an essenti

  20. Chemically induced intestinal damage models in zebrafish larvae. (United States)

    Oehlers, Stefan H; Flores, Maria Vega; Hall, Christopher J; Okuda, Kazuhide S; Sison, John Oliver; Crosier, Kathryn E; Crosier, Philip S


    Several intestinal damage models have been developed using zebrafish, with the aim of recapitulating aspects of human inflammatory bowel disease (IBD). These experimentally induced inflammation models have utilized immersion exposure to an array of colitogenic agents (including live bacteria, bacterial products, and chemicals) to induce varying severity of inflammation. This technical report describes methods used to generate two chemically induced intestinal damage models using either dextran sodium sulfate (DSS) or trinitrobenzene sulfonic acid (TNBS). Methods to monitor intestinal damage and inflammatory processes, and chemical-genetic methods to manipulate the host response to injury are also described.

  1. Rapid Identification of Chemical Genetic Interactions in Saccharomyces cerevisiae (United States)

    Dilworth, David; Nelson, Christopher J.


    Determining the mode of action of bioactive chemicals is of interest to a broad range of academic, pharmaceutical, and industrial scientists. Saccharomyces cerevisiae, or budding yeast, is a model eukaryote for which a complete collection of ~6,000 gene deletion mutants and hypomorphic essential gene mutants are commercially available. These collections of mutants can be used to systematically detect chemical-gene interactions, i.e. genes necessary to tolerate a chemical. This information, in turn, reports on the likely mode of action of the compound. Here we describe a protocol for the rapid identification of chemical-genetic interactions in budding yeast. We demonstrate the method using the chemotherapeutic agent 5-fluorouracil (5-FU), which has a well-defined mechanism of action. Our results show that the nuclear TRAMP RNA exosome and DNA repair enzymes are needed for proliferation in the presence of 5-FU, which is consistent with previous microarray based bar-coding chemical genetic approaches and the knowledge that 5-FU adversely affects both RNA and DNA metabolism. The required validation protocols of these high-throughput screens are also described. PMID:25867090

  2. Atom interaction propensities of oxygenated chemical functions in crystal packings

    Directory of Open Access Journals (Sweden)

    Christian Jelsch


    Full Text Available The crystal contacts of several families of hydrocarbon compounds substituted with one or several types of oxygenated chemical groups were analyzed statistically using the Hirshfeld surface methodology. The propensity of contacts to occur between two chemical types is described with the contact enrichment descriptor. The systematic large enrichment ratios of some interactions like the O—H...O hydrogen bonds suggests that these contacts are a driving force in the crystal packing formation. The same statement holds for the weaker C—H...O hydrogen bonds in ethers, esters and ketones, in the absence of polar H atoms. The over-represented contacts in crystals of oxygenated hydrocarbons are generally of two types: electrostatic attractions (hydrogen bonds and hydrophobic interactions. While Cl...O interactions are generally avoided, in a minority of chloro-oxygenated hydrocarbons, significant halogen bonding does occur. General tendencies can often be derived for many contact types, but outlier compounds are instructive as they display peculiar or rare features. The methodology also allows the detection of outliers which can be structures with errors. For instance, a significant number of hydroxylated molecules displaying over-represented non-favorable oxygen–oxygen contacts turned out to have wrongly oriented hydroxyl groups. Beyond crystal packings with a single molecule in the asymmetric unit, the behavior of water in monohydrate compounds and of crystals with Z′ = 2 (dimers are also investigated. It was found in several cases that, in the presence of several oxygenated chemical groups, cross-interactions between different chemical groups (e.g. water/alcohols; alcohols/phenols are often favored in the crystal packings. While some trends in accordance with common chemical principles are retrieved, some unexpected results can however appear. For example, in crystals of alcohol–phenol compounds, the strong O—H...O hydrogen bonds between

  3. Chemical nonequilibrium for interacting bosons: Applications to the pion gas (United States)

    Fernández-Fraile, D.; Gómez Nicola, A.


    We consider an interacting pion gas in a stage of the system evolution where thermal but not chemical equilibrium has been reached, i.e., for temperatures between thermal and chemical freeze-out TtherLuscher and Gell-Mann-Oakes-Renner-type relations. We pay special attention to the comparison with the conventional kinetic theory approach in the dilute regime, which allows for a check of consistency of our approach. Several phenomenological applications are discussed, concerning chiral symmetry restoration, freeze-out conditions, and Bose-Einstein pion condensation.

  4. Physical and chemical interactions in cold gelation of food proteins

    NARCIS (Netherlands)

    Alting, A.C.; Jongh, de H.H.J.; Visschers, R.W.; Simons, J.W.F.A.


    pH-Induced cold gelation of whey proteins is a two-step process. After protein aggregates have been prepared by heat treatment, gelation is established at ambient temperature by gradually lowering the pH. To demonstrate the importance of electrostatic interactions between aggregates during this latt

  5. Collagen-curcumin interaction - A physico-chemical study

    Indian Academy of Sciences (India)

    N Nishad Fathima; R Saranya Devi; K B Rekha; Aruna Dhathathreyan


    Curcumin is a widely used therapeutic agent with a wide spectrum of biological and physiological applications like wound healing and interacts with the skin protein, collagen. This work reports the effect of curcumin on various physico-chemical properties of collagen. The results suggest that significant changes in viscosity and surface tension occur on collagen interacting with curcumin. Secondary structure analysis using circular dichroism shows that curcumin does not alter the triple helical structure of collagen. Increasing concentration of curcumin resulted in aggregation of the protein. Further, curcumin imparts high level of thermal stability to collagen with shrinkage temperature of collagen increasing from 60 to 90°C.

  6. Influence of the Chemical Interactions on the Removal Rate of Different Salts in Electrokinetic Desalination Processes

    DEFF Research Database (Denmark)

    Paz-Garcia, Juan Manuel; Johannesson, Björn; Ottosen, Lisbeth M.;


    Electrokinetic desalination techniques have been successfully applied for the prevention of salt-induced deterioration problems of masonry and other construction materials. A mathematical model for electrochemical desalination treatments is described, based on the Poisson-Nernst-Planck system...... and sculptures. Simulations of the desalination treatment of brick samples contaminated with these target contaminants are shown. The influence of the chemical interactions on the efficiency is highlighted in the results....

  7. 75 FR 76460 - Lymphohematopoietic Cancers Induced by Chemicals and Other Agents: Overview and Implications for... (United States)


    ... AGENCY Lymphohematopoietic Cancers Induced by Chemicals and Other Agents: Overview and Implications for..., ``Lymphohematopoietic Cancers Induced by Chemicals and Other Agents: Overview and Implications for Risk Assessment.... ADDRESSES: The draft ``Lymphohematopoietic Cancers Induced by Chemicals and Other Agents: Overview...

  8. Multiple stressor effects in Chlamydomonas reinhardtii – Toward understanding mechanisms of interaction between effects of ultraviolet radiation and chemical pollutants

    Energy Technology Data Exchange (ETDEWEB)

    Korkaric, Muris [Eawag, Swiss Federal Institute of Aquatic Science and Technology, Department of Environmental Toxicology, 8600, Duebendorf (Switzerland); ETH Zürich, Institute of Biogeochemistry and Pollutant Dynamics, 8092 Zürich (Switzerland); Behra, Renata; Fischer, Beat B. [Eawag, Swiss Federal Institute of Aquatic Science and Technology, Department of Environmental Toxicology, 8600, Duebendorf (Switzerland); Junghans, Marion [Swiss Center for Applied Ecotoxicology Eawag-EPFL, 8600, Duebendorf (Switzerland); Eggen, Rik I.L., E-mail: [Eawag, Swiss Federal Institute of Aquatic Science and Technology, Department of Environmental Toxicology, 8600, Duebendorf (Switzerland); ETH Zürich, Institute of Biogeochemistry and Pollutant Dynamics, 8092 Zürich (Switzerland)


    Highlights: • Systematic study of multiple stressor effects of UVR and chemicals in C. reinhardtii. • UVR and chemicals did not act independently on algal photosynthesis and reproduction. • Multiple stressor effects of UVR and chemicals depended on chemical MOA. • Synergistic effect interactions not limited to oxidative stress inducing chemicals. • Multiple MOAs of UVR may limit applicability of current prediction models. - Abstract: The effects of chemical pollutants and environmental stressors, such as ultraviolet radiation (UVR), can interact when organisms are simultaneously exposed, resulting in higher (synergistic) or lower (antagonistic) multiple stressor effects than expected based on the effects of single stressors. Current understanding of interactive effects is limited due to a lack of mechanism-based multiple stressor studies. It has been hypothesized that effect interactions may generally occur if chemical and non-chemical stressors cause similar physiological effects in the organism. To test this hypothesis, we exposed the model green alga Chlamydomonas reinhardtii to combinations of UVR and single chemicals displaying modes of action (MOA) similar or dissimilar to the impact of UVR on photosynthesis. Stressor interactions were analyzed based on the independent action model. Effect interactions were found to depend on the MOA of the chemicals, and also on their concentrations, the exposure time and the measured endpoint. Indeed, only chemicals assumed to cause effects on photosynthesis similar to UVR showed interactions with UVR on photosynthetic yield: synergistic in case of Cd(II) and paraquat and antagonistic in case of diuron. No interaction on photosynthesis was observed for S-metolachlor, which acts dissimilarly to UVR. However, combined effects of S-metolachlor and UVR on algal reproduction were synergistic, highlighting the importance of considering additional MOA of UVR. Possible mechanisms of stressor effect interactions are

  9. Microbiology and atmospheric processes: chemical interactions of Primary Biological Aerosols (United States)

    Deguillaume, L.; Leriche, M.; Amato, P.; Ariya, P. A.; Delort, A.-M.; Pöschl, U.; Chaumerliac, N.; Bauer, H.; Flossmann, A. I.; Morris, C. E.


    This paper discusses the influence of bioaerosols on atmospheric chemistry and vice versa through microbiological and chemical properties and processes. Several studies have shown that biological matter represents a significant fraction of air particulate matter and hence affects the microstructure and water uptake of aerosol particles. Moreover, airborne micro-organisms can transform chemical constituents of the atmosphere by metabolic activity. Recent studies have emphasized the viability of bacteria and metabolic degradation of organic substances in cloud water. On the other hand, the viability and metabolic activity of airborne micro-organisms depend strongly on physical and chemical atmospheric parameters such as temperature, pressure, radiation, pH value and nutrient concentrations. In spite of recent advances, however, our knowledge of the microbiological and chemical interactions of primary biological particles in the atmosphere is rather limited. Further targeted investigations combining laboratory experiments, field measurements, and modelling studies will be required to characterize the chemical feedbacks, microbiological activities at the air/snow/water interface supplied to the atmosphere.

  10. Microbiology and atmospheric processes: chemical interactions of primary biological aerosols

    Directory of Open Access Journals (Sweden)

    L. Deguillaume


    Full Text Available This paper discusses the influence of primary biological aerosols (PBA on atmospheric chemistry and vice versa through microbiological and chemical properties and processes. Several studies have shown that PBA represent a significant fraction of air particulate matter and hence affect the microstructure and water uptake of aerosol particles. Moreover, airborne micro-organisms, namely fungal spores and bacteria, can transform chemical constituents of the atmosphere by metabolic activity. Recent studies have emphasized the viability of bacteria and metabolic degradation of organic substances in cloud water. On the other hand, the viability and metabolic activity of airborne micro-organisms depend strongly on physical and chemical atmospheric parameters such as temperature, pressure, radiation, pH value and nutrient concentrations. In spite of recent advances, however, our knowledge of the microbiological and chemical interactions of PBA in the atmosphere is rather limited. Further targeted investigations combining laboratory experiments, field measurements, and modelling studies will be required to characterize the chemical feedbacks, microbiological activities at the air/snow/water interface supplied to the atmosphere.

  11. Chemical interactions and configurational disorder in silicate melts

    Directory of Open Access Journals (Sweden)

    G. Ottonello


    Full Text Available The Thermodynamics of quasi-chemical and polymeric models are briefly reviewed. It is shown that the two classes are mutually consistent, and that opportune conversion of the existing quasi-chemical parameterization of binary interactions in MO-SiO2 joins to polymeric models may be afforded without substantial loss of precision. It is then shown that polymeric models are extremely useful in deciphering the structural and reactive properties of silicate melts and glasses. They not only allow the Lux-Flood character of the dissolved oxides to be established, but also discriminate subordinate strain energy contributions to the Gibbs free energy of mixing from the dominant chemical interaction terms. This discrimination means that important information on the short-, medium- and long-range periodicity of this class of substances can be retrieved from thermodynamic analysis. Lastly, it is suggested that an important step forward in deciphering the complex topology of the inhomogeneity ranges observed at high SiO2 content can be performed by applying SCMF theory and, particularly, Matsen-Schick spectral analysis, hitherto applied only to rubberlike materials.

  12. Variational principles in chemical equilibria: Complex chemical systems with interacting subsystems

    CERN Document Server

    Zilbergleyt, B


    The goal of the paper is to derive a revised condition of global equilibrium in complex chemical systems as variational principle in formalism of recently developed discrete thermodynamics (DTD) of chemical equilibria. In classical approach the problem of complex equilibrium is solved by minimization of the system Gibbs’ free energy subject to logistic constraints. DTD demands any isolated system to comprise smaller subentities, which individual equilibria are based on the balance of internal and external thermodynamic forces, acting against them. The internal forces are equal to the subsystems thermodynamic affinities, while external forces originate from subsystems mutual interactions. Those interactions impose additional constraints on the mother system Gibbs’ free energy minimum. Basic expression of discrete thermodynamics, being multiplied by subsystems deviations from their “true” thermodynamic equilibria, is naturally identical to d’Alembert’s principle. A thermodynamic ve...

  13. Modeling turbulence structure. Chemical kinetics interaction in turbulent reactive flows

    Energy Technology Data Exchange (ETDEWEB)

    Magnussen, B.F. [The Norwegian Univ. of Science and Technology, Trondheim (Norway)


    The challenge of the mathematical modelling is to transfer basic physical knowledge into a mathematical formulation such that this knowledge can be utilized in computational simulation of practical problems. The combustion phenomena can be subdivided into a large set of interconnected phenomena like flow, turbulence, thermodynamics, chemical kinetics, radiation, extinction, ignition etc. Combustion in one application differs from combustion in another area by the relative importance of the various phenomena. The difference in fuel, geometry and operational conditions often causes the differences. The computer offers the opportunity to treat the individual phenomena and their interactions by models with wide operational domains. The relative magnitude of the various phenomena therefore becomes the consequence of operational conditions and geometry and need not to be specified on the basis of experience for the given problem. In mathematical modelling of turbulent combustion, one of the big challenges is how to treat the interaction between the chemical reactions and the fluid flow i.e. the turbulence. Different scientists adhere to different concepts like the laminar flamelet approach, the pdf approach of the Eddy Dissipation Concept. Each of these approaches offers different opportunities and problems. All these models are based on a sound physical basis, however none of these have general validity in taking into consideration all detail of the physical chemical interaction. The merits of the models can only be judged by their ability to reproduce physical reality and consequences of operational and geometric conditions in a combustion system. The presentation demonstrates and discusses the development of a coherent combustion technology for energy conversion and safety based on the Eddy Dissipation Concept by Magnussen. (author) 30 refs.

  14. A model for chemically-induced mechanical loading on MEMS

    DEFF Research Database (Denmark)

    Amiot, Fabien


    The development of full displacement field measurements as an alternative to the optical lever technique to measure the mechanical response for microelectro-mechanical systems components in their environment calls for a modeling of chemically-induced mechanical fields (stress, strain, and displac......The development of full displacement field measurements as an alternative to the optical lever technique to measure the mechanical response for microelectro-mechanical systems components in their environment calls for a modeling of chemically-induced mechanical fields (stress, strain...

  15. Molecular characterization of cancer reveals interactions between ionizing radiation and chemicals on rat mammary carcinogenesis. (United States)

    Imaoka, Tatsuhiko; Nishimura, Mayumi; Doi, Kazutaka; Tani, Shusuke; Ishikawa, Ken-ichi; Yamashita, Satoshi; Ushijima, Toshikazu; Imai, Takashi; Shimada, Yoshiya


    Although various mechanisms have been inferred for combinatorial actions of multiple carcinogens, these mechanisms have not been well demonstrated in experimental carcinogenesis models. We evaluated mammary carcinogenesis initiated by combined exposure to various doses of radiation and chemical carcinogens. Female rats at 7 weeks of age were γ-irradiated (0.2-2 Gy) and/or exposed to 1-methyl-1-nitrosourea (MNU) (20 or 40 mg/kg, single intraperitoneal injection) or 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP) (40 mg/kg/day by gavage for 10 days) and were observed until 50 weeks of age. The incidence of mammary carcinoma increased steadily as a function of radiation dose in the absence of chemicals; mathematical analysis supported an additive increase when radiation was combined with a chemical carcinogen, irrespective of the chemical species and its dose. Hras mutations were characteristic of carcinomas that developed after chemical carcinogen treatments and were overrepresented in carcinomas induced by the combination of radiation and MNU (but not PhIP), indicating an interaction of radiation and MNU at the level of initiation. The expression profiles of seven classifier genes, previously shown to distinguish two classes of rat mammary carcinomas, categorized almost all examined carcinomas that developed after individual or combined treatments with radiation (1 Gy) and chemicals as belonging to a single class; more comprehensive screening using microarrays and a separate test sample set failed to identify differences in gene expression profiles among these carcinomas. These results suggest that a complex, multilevel interaction underlies the combinatorial action of radiation and chemical carcinogens in the experimental model.

  16. Biological efficiency of interaction between various radiation and chemicals

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Jin Kyu; Yu, Dong Han; Lee, Byoung Hun [KAERI, Taejon (Korea, Republic of); Petin, Vladislav G. [Medical Radiology Science Center, Obninsk (Russian Federation); Geras' kin, Stanislav A. [Russian Institute of Agricultural Radiology and Ecology, Obninsk (Russian Federation); Cebulska-Wasilewska, Antonina; Panek, Agnieszka; Wiechec, Anna [Institute of Nuclear Physics, Cracow (Poland)


    This research project has been carried out jointly with INP (Poland) to develop technologies to assess the biological efficiency of interaction between radiation and chemicals. Through the cooperative project, KAERI and INP have established wide variety of bioassay techniques applicable to radiation bioscience, human monitoring, molecular epidemiology and environmental science. The joint experiment, in special, made it possible to utilize the merits of both institutes and to upgrade and verify KAERI's current technology level. All results of the cooperative research will be jointly published in high standard scientific journals listed in the Science Citation Index (SCI), which can make the role of fundamental basis for improving relationship between Korea and Poland. Research skills such as Trad-MCN assay, SCGE assay, immunohistochemical assay and molecular assay developed through joint research will be further elaborated and will be continuously used for the collaboration between two institutes.

  17. Strongly Interacting Matter at Finite Chemical Potential: Hybrid Model Approach (United States)

    Srivastava, P. K.; Singh, C. P.


    Search for a proper and realistic equation of state (EOS) for strongly interacting matter used in the study of the QCD phase diagram still appears as a challenging problem. Recently, we constructed a hybrid model description for the quark-gluon plasma (QGP) as well as hadron gas (HG) phases where we used an excluded volume model for HG and a thermodynamically consistent quasiparticle model for the QGP phase. The hybrid model suitably describes the recent lattice results of various thermodynamical as well as transport properties of the QCD matter at zero baryon chemical potential (μB). In this paper, we extend our investigations further in obtaining the properties of QCD matter at finite value of μB and compare our results with the most recent results of lattice QCD calculation.

  18. Chemical Evolution of Strongly Interacting Quark-Gluon Plasma

    Directory of Open Access Journals (Sweden)

    Ying-Hua Pan


    Full Text Available At very initial stage of relativistic heavy ion collisions a wave of quark-gluon matter is produced from the break-up of the strong color electric field and then thermalizes at a short time scale (~1 fm/c. However, the quark-gluon plasma (QGP system is far out of chemical equilibrium, especially for the heavy quarks which are supposed to reach chemical equilibrium much late. In this paper a continuing quark production picture for strongly interacting QGP system is derived, using the quark number susceptibilities and the equation of state; both of them are from the results calculated by the Wuppertal-Budapest lattice QCD collaboration. We find that the densities of light quarks increase by 75% from the temperature T=400 MeV to T=150 MeV, while the density of strange quark annihilates by 18% in the temperature region. We also offer a discussion on how this late production of quarks affects the final charge-charge correlations.

  19. Mechanism of Interaction between Ionizing Radiation and Chemicals

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Jin Kyu; Lee, B. H.; Shin, H. S. (and others)


    This research project has been carried out jointly with INP (Poland) to develop technologies for 'Mechanism of Interaction between ionizing radiation and chemicals{sup .} Several biological end-points were assessed in experimental organisms such as higher plants, rats, cell lines and yeast cells to establish proper bioassay techniques. The Tradescantia somatic cell mutation assay was carried out, and immunohistochemistry and hormone assays were done in Fisher 344 rats and cell lines to analyse the combined effect of ionizing radiation with mercury chloride. Using the common regularities of combined actions of two factors, a theoretical model was established, and applied to the thermo radiation action and synergism between two chemicals, as well. The model approach made it possible to predict the condition under which the maximum synergism could be attained. The research results were published in high standard journals and presented in the scientific conferences to verify KAERI's current technology level. The experience of collaboration can be used as a fundamental tool for multinational collaboration, and make the role of improving relationship between Korea and Poland.

  20. Interaction-induced decoherence of atomic BLOCH oscillations. (United States)

    Buchleitner, Andreas; Kolovsky, Andrey R


    We show that the energy spectrum of the Bose-Hubbard model amended by a static field exhibits Wigner-Dyson level statistics. In itself a characteristic signature of quantum chaos, this induces the irreversible decay of Bloch oscillations of cold, interacting atoms loaded into an optical lattice, and provides a Hamiltonian model for interaction-induced decoherence.

  1. Nanoscale chemical interaction enhances the physical properties of bioglass composites. (United States)

    Ravarian, Roya; Zhong, Xia; Barbeck, Mike; Ghanaati, Shahram; Kirkpatrick, Charles James; Murphy, Ciara M; Schindeler, Aaron; Chrzanowski, Wojciech; Dehghani, Fariba


    Bioglasses are favorable biomaterials for bone tissue engineering; however, their applications are limited due to their brittleness. In addition, the early failure in the interface is a common problem of composites of bioglass and a polymer with high mechanical strength. This effect is due to the phase separation, nonhomogeneous mixture, nonuniform mechanical strength, and different degradation properties of two compounds. To address these issues, in this study a nanoscale interaction between poly(methyl methacrylate) (PMMA) and bioactive glass was formed via silane coupling agent (3-trimethoxysilyl)propyl methacrylate (MPMA). A monolith was produced at optimum composition from this hybrid by the sol-gel method at 50 °C with a rapid gelation time (hybrid. The in vivo studies in mice demonstrated that the integrity of the hybrids was maintained in subcutaneous implantation. They induced mainly a mononuclear phagocytic tissue reaction with a low level of inflammation, while bioglass provoked a tissue reaction with TRAP-positive multinucleated giant cells. These results demonstrated that the presence of a nanoscale interaction between bioglass and PMMA affects the properties of bioglass and broadens its potential applications for bone replacement.

  2. Protective effect of silymarin against chemical-induced cardiotoxicity

    Directory of Open Access Journals (Sweden)

    Bibi Marjan Razavi


    Full Text Available Cardiac disorders remain one of the most important causes of death in the world. Oxidative stress has been suggested as one of the molecular mechanisms involved in drug-induced cardiac toxicity. Recently, several natural products have been utilized in different studies with the aim to protect the progression of oxidative stress-induced cardiac disorders. There is a large body of evidence that administration of antioxidants may be useful in ameliorating cardiac toxicity. Silymarin, a polyphenolic flavonoid has been shown to have utility in several cardiovascular disorders. In this review, various studies in scientific databases regarding the preventive effects of silymarin against cardiotoxicity induced by chemicals were introduced. Although there are many studies representing the valuable effects of silymarin in different diseases, the number of researches relating to the possible cardiac protective effects of silymarin against drugs induced toxicity is rather limited. Results of these studies show that silymarin has a broad spectrum of cardiac protective activity against toxicity induced by some chemicals including metals, environmental pollutants, oxidative agents and anticancer drugs. Further studies are needed to establish the utility of silymarin in protection against cardiac toxicity.

  3. Identification of new candidate drugs for lung cancer using chemical-chemical interactions, chemical-protein interactions and a K-means clustering algorithm. (United States)

    Lu, Jing; Chen, Lei; Yin, Jun; Huang, Tao; Bi, Yi; Kong, Xiangyin; Zheng, Mingyue; Cai, Yu-Dong


    Lung cancer, characterized by uncontrolled cell growth in the lung tissue, is the leading cause of global cancer deaths. Until now, effective treatment of this disease is limited. Many synthetic compounds have emerged with the advancement of combinatorial chemistry. Identification of effective lung cancer candidate drug compounds among them is a great challenge. Thus, it is necessary to build effective computational methods that can assist us in selecting for potential lung cancer drug compounds. In this study, a computational method was proposed to tackle this problem. The chemical-chemical interactions and chemical-protein interactions were utilized to select candidate drug compounds that have close associations with approved lung cancer drugs and lung cancer-related genes. A permutation test and K-means clustering algorithm were employed to exclude candidate drugs with low possibilities to treat lung cancer. The final analysis suggests that the remaining drug compounds have potential anti-lung cancer activities and most of them have structural dissimilarity with approved drugs for lung cancer.

  4. Understanding Molecular Interactions within Chemically Selective Layered Polymer Assemblies

    Energy Technology Data Exchange (ETDEWEB)

    Gary J. Blanchard


    This work focuses on two broad issues. These are (1) the molecular origin of the chemical selectivity achieved with ultrathin polymer multilayers, and (2) how the viscoelastic properties of the polymer layers are affected by exposure to solvent and analytes. These issues are inter-related, and to understand them we need to design experiments that probe both the energetic and kinetic aspects of interfacial adsorption processes. This project focuses on controling the chemical structure, thickness, morphology and sequential ordering of polymer layers bound to interfaces using maleimide-vinyl ether and closely related alternating copolymerization chemistry and efficient covalent cross-linking reactions that allow for layer-by-layer polymer deposition. This chemistry has been developed during the funding cycle of this Grant. We have measure the equilibrium constants for interactions between specific layers within the polymer interfaces and size-controlled, surface-functionalized gold nanoparticles. The ability to control both size and functionality of gold nanoparticle model analytes allows us to evaluate the average “pore size” that characterizes our polymer films. We have measured the “bulk” viscosity and shear modulus of the ultrathin polymer films as a function of solvent overlayer identity using quartz crystal microbalance complex impedance measurements. We have measured microscopic viscosity at specific locations within the layered polymer interfaces with time-resolved fluorescence lifetime and depolarization techniques. We combine polymer, cross-linking and nanoparticle synthetic expertise with a host of characterization techniques, including QCM gravimetry and complex impedance analysis, steady state and time-resolved spectroscopies.

  5. Interactions between aboveground and belowground induced responses against phytophages

    NARCIS (Netherlands)

    Dam, van N.M.; Harvey, J.A.; Waeckers, F.L.; Bezemer, T.M.; Putten, van der W.H.; Vet, L.E.M.


    Since their discovery about thirty years ago, induced plant responses have mainly been studied in interactions of plants with aboveground (AG) pathogens, herbivores and their natural enemies. Many induced responses, however, are known to be systemic and thus it is likely that responses induced by AG

  6. Chemically induced electric field: flat band potential engineering (United States)

    Bak, T.; Guo, Z.; Li, W.; Atanacio, A. J.; Nowotny, J.


    The present work considers engineering of the flat band potential, FBP, of metal oxides in a controlled manner. The aim is to minimise the energy losses related to recombination. The related experimental approaches include imposition of a chemically-induced electric field using the phenomena of segregation, diffusion and the formation of multilayer systems. This paper considers several basic phenomena that allow the modification of the surface charge and the space charge at the gas/solid and solid/liquid interfaces.

  7. Interaction of chemical species with biological regulation of the metabolism of essential trace elements

    Energy Technology Data Exchange (ETDEWEB)

    Windisch, W. [Center of Life and Food Sciences, Technische Univ. Muenchen, Freising (Germany)


    Variations in the chemical speciation of dietary trace elements can result in the provision of different amounts of these micronutrients to the organism and might thus induce interactions with trace-element metabolism. The chemical species of Zn, Fe, Cu, and Mn can interact with other components of the diet even before reaching the site of absorption, e.g. by formation of poorly soluble complexes with phytic acid. This might considerably modify the amount of metabolically available trace elements; differences between absorptive capacity per se toward dietary species seems to be less important. Homeostasis usually limits the quantities of Zn, Fe, Cu, and Mn transported from the gut into the organism, and differences between dietary species are largely eliminated at this step. There is no homeostatic control of absorption of Se and I, and organisms seem to be passively exposed to influx of these micronutrients irrespective of dietary speciation. Inside the organism the trace elements are usually converted into a metabolically recognizable form, channeled into their biological functions, or submitted to homeostatically controlled excretion. Some dietary species can, however, be absorbed as intact compounds. As long as the respective quantities of trace elements are not released from their carriers, they are not recognized properly by trace element metabolism and might induce tissue accumulation, irrespective of homeostatic control. (orig.)

  8. Fuel clad chemical interactions in fast reactor MOX fuels (United States)

    Viswanathan, R.


    Clad corrosion being one of the factors limiting the life of a mixed-oxide fast reactor fuel element pin at high burn-up, some aspects known about the key elements (oxygen, cesium, tellurium, iodine) in the clad-attack are discussed and many Fuel-Clad-Chemical-Interaction (FCCI) models available in the literature are also discussed. Based on its relatively superior predictive ability, the HEDL (Hanford Engineering Development Laboratory) relation is recommended: d/μm = ({0.507 ṡ [B/(at.% fission)] ṡ (T/K-705) ṡ [(O/M)i-1.935]} + 20.5) for (O/M)i ⩽ 1.98. A new model is proposed for (O/M)i ⩾ 1.98: d/μm = [B/(at.% fission)] ṡ (T/K-800)0.5 ṡ [(O/M)i-1.94] ṡ [P/(W cm-1)]0.5. Here, d is the maximum depth of clad attack, B is the burn-up, T is the clad inner surface temperature, (O/M)i is the initial oxygen-to-(uranium + plutonium) ratio, and P is the linear power rating. For fuels with [n(Pu)/n(M = U + Pu)] > 0.25, multiplication factors f are recommended to consider the potential increase in the depth of clad-attack.

  9. Interactions between chemical and electrical kindling of the rat amygdala. (United States)

    Wasterlain, C G; Morin, A M; Jonec, V


    Holtzman rats were implanted with a chemitrode into the left basolateral amygdala, which could then be stimulated electrically (400 microA, 1 s, AC) or chemically by injection of carbachol (1 microliter, 2.7 nmoles, sterile, isotonic). Group A received a daily injection of carbachol and developed kindled seizures. Group B received carbachol mixed with equimolar atropine, which blocked seizures and kindling. After 20 injections, both groups were stimulated electrically once a day and kindled at similar rates. Two additional groups received electrical or sham stimulation, followed by carbachol kindling. No transfer effects were observed. Four additional groups received 27 nmoles of atropine through the chemitrode, followed 15 min later by electrical stimulation, sham stimulation, carbachol injection or saline injection, respectively. Atropine completely blocked carbachol kindling but did not alter the rate of electrical kindling. No different in the number of QNB binding sites was observed in the amygdala of rats sacrificed two weeks after full electrical kindling. The lack of interaction between electrical and carbachol kindling and the failure of atropine to block electrical kindling of the amygdala suggest that the activation of local muscarinic synapses, while essential for carbachol kindling, is not required for electrical kindling of the rat amygdala.

  10. Characterization of Bars Induced by Interactions

    Directory of Open Access Journals (Sweden)

    Inma Martinez-Valpuesta


    Full Text Available Whether the formation of bars is triggered by interactions or by internal processes has been discussed for many decades. In this work, we study differences between both mechanisms by means of numerical simulations. We relate our analysis to fly-by interactions in different mass groups or clusters according to the velocity of the encounters. We find that once the bar is created, the interaction does not much affect its evolution. We also find that bars can be triggered purely by a slow interaction. Those bars affected or triggered by interaction stay for a longer time in the slow regime, i.e., the corotation radius is more than 1.4 times the bar radius.

  11. Interactive Chemical Safety for Sustainablity Toxicity Forecaster Dashboard (United States)

    U.S. Environmental Protection Agency — EPA researchers have been using advances in computational toxicology to address lack of data on the thousands of chemicals. EPA released chemical data on 1,800...

  12. Chemical memory reactions induced bursting dynamics in gene expression. (United States)

    Tian, Tianhai


    Memory is a ubiquitous phenomenon in biological systems in which the present system state is not entirely determined by the current conditions but also depends on the time evolutionary path of the system. Specifically, many memorial phenomena are characterized by chemical memory reactions that may fire under particular system conditions. These conditional chemical reactions contradict to the extant stochastic approaches for modeling chemical kinetics and have increasingly posed significant challenges to mathematical modeling and computer simulation. To tackle the challenge, I proposed a novel theory consisting of the memory chemical master equations and memory stochastic simulation algorithm. A stochastic model for single-gene expression was proposed to illustrate the key function of memory reactions in inducing bursting dynamics of gene expression that has been observed in experiments recently. The importance of memory reactions has been further validated by the stochastic model of the p53-MDM2 core module. Simulations showed that memory reactions is a major mechanism for realizing both sustained oscillations of p53 protein numbers in single cells and damped oscillations over a population of cells. These successful applications of the memory modeling framework suggested that this innovative theory is an effective and powerful tool to study memory process and conditional chemical reactions in a wide range of complex biological systems.

  13. Interaction of cationic dye/surfactants with Klebsiella K18 capsular polysaccharides: Physico-chemical studies

    Energy Technology Data Exchange (ETDEWEB)

    Nath, Ranendu Kumar, E-mail: [Department of Chemistry, Tripura University, Suryamaninagar, Tripura-799130 (India); Singh, Th. Charanjit [Department of Chemistry, D.D.M. College, Khowai, Tripura-799 202 (India); Dasgupta, Satwati [Department of Chemistry, Tripura University, Suryamaninagar, Tripura-799130 (India); Mitra, Asish [Department of Chemistry, MBB College, Agartala, Tripura-799001 (India); Panda, Amiya Kumar [Department of Chemistry, University of North Bengal, P.O. North Bengal University, Dt: Darjeeling, West Bengal-734013 (India)


    Physico-chemical studies on the interaction of capsular polysaccharide (SPS) isolated from Klebsiella K18, with cationic dyes and surfactants have been reported. SPS is an integral component of gram-negative bacteria and having glucuronic acid as the potential anionic site, induced strong metachromasy (blue shift {approx} 110 nm) in the cationic dye pinacyanol chloride (PCYN). Reversal of metachromasy was observed upon addition of co-solvents which provides a qualitative measurement of stability and nature of metachromatic compound associated with PCYN-SPS interaction. Thermodynamic parameters such as association constant, changes in free energy, enthalpy and entropy of dye-polymer interaction, were evaluated which revealed the nature of interaction. Studies on fluorescence quenching of acridine orange (AO) was also performed. The interaction of SPS with cationic and cationic-non-ionic mixed surfactant systems have been studied by turbidimetry, spectrophotometry, spectrofluorometry and viscosity measurements. The studies could provide an understanding on the effects of the surfactants on binding with the polymer. The binding was found to be electrostatic in origin and also hydrophobic in nature to a certain extent.

  14. Precise excision of transposons and point mutations induced by chemicals. (United States)

    Rusina OYu; Mirskaya, E E; Andreeva, I V; Skavronskaya, A G


    The ability of 23 chemicals (carcinogens and non-carcinogens) to induce precise excision of Tn10 and point mutations was studied in experiments with a single strain. The mutation assay was shown to detect a wider spectrum of genotoxic agents than the assay of Tn10 precise excision. The latter was induced only by potent SOS mutagens, which is in accordance with data on the SOS dependence of the induction of precise excision of Tn10. The precise excision assay as an additional test contributing to the knowledge of particular features of the action of a tested mutagen is discussed. The induction of precise excision of Tn10 by pyrene (and its failure to induce point mutations in this strain) demonstrates the value of using the transposon excision assay in cases of 'problem' mutagens.

  15. Analysis of the interaction of phytoestrogens and synthetic chemicals: an in vitro/in vivo comparison. (United States)

    Charles, Grantley D; Gennings, Chris; Tornesi, Belen; Kan, H Lynn; Zacharewski, Timothy R; Bhaskar Gollapudi, B; Carney, Edward W


    In the evaluation of chemical mixture toxicity, it is desirable to develop an evaluation paradigm which incorporates some critical attributes of real world exposures, particularly low dose levels, larger numbers of chemicals, and chemicals from synthetic and natural sources. This study evaluated the impact of low level exposure to a mixture of six synthetic chemicals (SC) under conditions of co-exposure to various levels of plant-derived phytoestrogen (PE) compounds. Estrogenic activity was evaluated using an in vitro human estrogen receptor (ER) transcriptional activation assay and an in vivo immature rat uterotrophic assay. Initially, dose-response curves were characterized for each of the six SCs (methoxyclor, o,p-DDT, octylphenol, bisphenol A, beta-hexachlorocyclohexane, 2,3-bis(4-hydroxyphenyl)-propionitrile) in each of the assays. The six SCs were then combined at equipotent ratios and tested at 5-6 dose levels spanning from very low, sub-threshold levels, to a dose in which every chemical in the mixture was at its individual estrogenic response threshold. The SC mixtures also were tested in the absence or presence of 5-6 different levels of PEs, for a total of 36 (in vitro) or 25 (in vivo) treatment groups. Both in vitro and in vivo, low concentrations of the SC mixture failed to increase estrogenic responses relative to those induced by PEs alone. However, significant increases in response occurred when each chemical in the SC mixture was near or above its individual response threshold. In vitro, interactions between high-doses of SCs and PEs were greater than additive, whereas mixtures of SCs in the absence of PEs interacted in a less than additive fashion. In vivo, the SC and PE mixture responses were consistent with additivity. These data illustrate a novel approach for incorporating key attributes of real world exposures in chemical mixture toxicity assessments, and suggest that chemical mixture toxicity is likely to be of concern only when the mixture

  16. Metamaterial transparency induced by cooperative electromagnetic interactions

    CERN Document Server

    Jenkins, Stewart D


    We propose a cooperative asymmetry-induced transparency, CAIT, formed by collective excitations in metamaterial arrays of discrete resonators. CAIT can display a sharp transmission resonance even when the constituent resonators individually exhibit broad resonances. We further show how dynamically reconfiguring the metamaterial allows one to actively control the transparency. While reminiscent of electromagnetically induced transparency, which can be described by independent emitters, CAIT relies on a cooperative response resulting from strong radiative couplings between the resonators.

  17. Induced interactions in a superfluid Bose-Fermi mixture

    DEFF Research Database (Denmark)

    Kinnunen, Jami; Bruun, Georg


    -particle and collective excitations of the Fermi gas give rise to an induced interaction between the bosons, which varies strongly with momentum and frequency. It diverges at the sound mode of the Fermi superfluid, resulting in a sharp avoided crossing feature and a corresponding sign change of the interaction energy...... shift in the excitation spectrum of the BEC. In addition, the excitation of quasiparticles in the Fermi superfluid leads to damping of the excitations in the BEC. Besides studying induced interactions themselves, we can use these prominent effects to systematically probe the strongly interacting Fermi...

  18. Study on the key problems of interaction between microwave and chemical reaction

    Institute of Scientific and Technical Information of China (English)

    YANG Xiaoqing; HUANG Kama


    Microwave has been found as an efficient heating method in chemical industry.However,in present days the interaction between microwave and chemical reactions has not been deeply understood,which restricts a wider application of high power microwave in chemical industry.In this Paper,the key problems of interaction between microwave and chemical reaction are investigated,such as complex effective permittivity of chemical reaction,simulation of microwave heating on chemical reaction and non-thermal effect of microwave,which will enhance further knowledge of the mechanism of interaction between microwave and chemical reaction.Moreover,such an analysis is beneficial for handling with difficulties in application of microwave chemical industry.

  19. Metabolomic Assessment of Induced and Activated Chemical Defence in the Invasive Red Alga Gracilaria vermiculophylla (United States)

    Nylund, Göran M.; Weinberger, Florian; Rempt, Martin; Pohnert, Georg


    In comparison with terrestrial plants the mechanistic knowledge of chemical defences is poor for marine macroalgae. This restricts our understanding in the chemically mediated interactions that take place between algae and other organisms. Technical advances such as metabolomics, however, enable new approaches towards the characterisation of the chemically mediated interactions of organisms with their environment. We address defence responses in the red alga Gracilaria vermiculophylla using mass spectrometry based metabolomics in combination with bioassays. Being invasive in the north Atlantic this alga is likely to possess chemical defences according to the prediction that well-defended exotics are most likely to become successful invaders in systems dominated by generalist grazers, such as marine macroalgal communities. We investigated the effect of intense herbivore feeding and simulated herbivory by mechanical wounding of the algae. Both processes led to similar changes in the metabolic profile. Feeding experiments with the generalist isopod grazer Idotea baltica showed that mechanical wounding caused a significant increase in grazer resistance. Structure elucidation of the metabolites of which some were up-regulated more than 100 times in the wounded tissue, revealed known and novel eicosanoids as major components. Among these were prostaglandins, hydroxylated fatty acids and arachidonic acid derived conjugated lactones. Bioassays with pure metabolites showed that these eicosanoids are part of the innate defence system of macroalgae, similarly to animal systems. In accordance with an induced defence mechanism application of extracts from wounded tissue caused a significant increase in grazer resistance and the up-regulation of other pathways than in the activated defence. Thus, this study suggests that G. vermiculophylla chemically deters herbivory by two lines of defence, a rapid wound-activated process followed by a slower inducible defence. By unravelling

  20. Metabolomic assessment of induced and activated chemical defence in the invasive red alga Gracilaria vermiculophylla.

    Directory of Open Access Journals (Sweden)

    Göran M Nylund

    Full Text Available In comparison with terrestrial plants the mechanistic knowledge of chemical defences is poor for marine macroalgae. This restricts our understanding in the chemically mediated interactions that take place between algae and other organisms. Technical advances such as metabolomics, however, enable new approaches towards the characterisation of the chemically mediated interactions of organisms with their environment. We address defence responses in the red alga Gracilaria vermiculophylla using mass spectrometry based metabolomics in combination with bioassays. Being invasive in the north Atlantic this alga is likely to possess chemical defences according to the prediction that well-defended exotics are most likely to become successful invaders in systems dominated by generalist grazers, such as marine macroalgal communities. We investigated the effect of intense herbivore feeding and simulated herbivory by mechanical wounding of the algae. Both processes led to similar changes in the metabolic profile. Feeding experiments with the generalist isopod grazer Idotea baltica showed that mechanical wounding caused a significant increase in grazer resistance. Structure elucidation of the metabolites of which some were up-regulated more than 100 times in the wounded tissue, revealed known and novel eicosanoids as major components. Among these were prostaglandins, hydroxylated fatty acids and arachidonic acid derived conjugated lactones. Bioassays with pure metabolites showed that these eicosanoids are part of the innate defence system of macroalgae, similarly to animal systems. In accordance with an induced defence mechanism application of extracts from wounded tissue caused a significant increase in grazer resistance and the up-regulation of other pathways than in the activated defence. Thus, this study suggests that G. vermiculophylla chemically deters herbivory by two lines of defence, a rapid wound-activated process followed by a slower inducible

  1. Electrophobic interaction induced impurity clustering in metals

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Hong-Bo; Wang, Jin-Long; Jiang, W.; Lu, Guang-Hong; Aguiar, J. A.; Liu, Feng


    We introduce the concept of electrophobic interaction, analogous to hydrophobic interaction, for describing the behavior of impurity atoms in a metal, a 'solvent of electrons'. We demonstrate that there exists a form of electrophobic interaction between impurities with closed electron shell structure, which governs their dissolution behavior in a metal. Using He, Be and Ar as examples, we predict by first-principles calculations that the electrophobic interaction drives He, Be or Ar to form a close-packed cluster with a clustering energy that follows a universal power-law scaling with the number of atoms (N) dissolved in a free electron gas, as well as W or Al lattice, as Ec is proportional to (N2/3-N). This new concept unifies the explanation for a series of experimental observations of close-packed inert-gas bubble formation in metals, and significantly advances our fundamental understanding and capacity to predict the solute behavior of impurities in metals, a useful contribution to be considered in future material design of metals for nuclear, metallurgical, and energy applications.

  2. Chemically induced magnetism in atomically precise gold clusters. (United States)

    Krishna, Katla Sai; Tarakeshwar, Pilarisetty; Mujica, Vladimiro; Kumar, Challa S S R


    Comparative theoretical and experimental investigations are reported into chemically induced magnetism in atomically-precise, ligand-stabilized gold clusters Au25 , Au38 and Au55 . The results indicate that [Au25 (PPh3 )10 (SC12 H25 )5 Cl2 ](2+) and Au38 (SC12 H25 )24 are diamagnetic, Au25 (SC2 H4 Ph)18 is paramagnetic, and Au55 (PPh3 )12 Cl6 , is ferromagnetic at room temperature. Understanding the magnetic properties resulting from quantum size effects in such atomically precise gold clusters could lead to new fundamental discoveries and applications.

  3. Chemical ecology of interactions between human skin microbiota and mosquitoes

    NARCIS (Netherlands)

    Verhulst, N.O.; Takken, W.; Dicke, M.; Schraa, G.; Smallegange, R.C.


    Microbiota on the human skin plays a major role in body odour production. The human microbial and chemical signature displays a qualitative and quantitative correlation. Genes may influence the chemical signature by shaping the composition of the microbiota. Recent studies on human skin microbiota,

  4. Role of the Slug Transcription Factor in Chemically-Induced Skin Cancer

    Directory of Open Access Journals (Sweden)

    Kristine von Maltzan


    Full Text Available The Slug transcription factor plays an important role in ultraviolet radiation (UVR-induced skin carcinogenesis, particularly in the epithelial-mesenchymal transition (EMT occurring during tumor progression. In the present studies, we investigated the role of Slug in two-stage chemical skin carcinogenesis. Slug and the related transcription factor Snail were expressed at high levels in skin tumors induced by 7,12-dimethylbenz[α]anthracene application followed by 12-O-tetradecanoylphorbol-13-acetate (TPA treatment. TPA-induced transient elevation of Slug and Snail proteins in normal mouse epidermis and studies in Slug transgenic mice indicated that Slug modulates TPA-induced epidermal hyperplasia and cutaneous inflammation. Although Snail family factors have been linked to inflammation via interactions with the cyclooxygenase-2 (COX-2 pathway, a pathway that also plays an important role in skin carcinogenesis, transient TPA induction of Slug and Snail appeared unrelated to COX-2 expression. In cultured human keratinocytes, TPA induced Snail mRNA expression while suppressing Slug expression, and this differential regulation was due specifically to activation of the TPA receptor. These studies show that Slug and Snail exhibit similar patterns of expression during both UVR and chemical skin carcinogenesis, that Slug and Snail can be differentially regulated under some conditions and that in vitro findings may not recapitulate in vivo results.

  5. Retardation effects in induced atomic dipole-dipole interactions

    CERN Document Server

    Graham, S D


    We present mean-field calculations of azimuthally averaged retarded dipole-dipole interactions in a Bose-Einstein condensate induced by a laser, at both long and short wavelengths. Our calculations demonstrate that dipole-dipole interactions become significantly stronger at shorter wavelengths, by as much as 30-fold, due to retardation effects. This enhancement, along with inclusion of the dynamic polarizability, indicate a method of inducing long-range interatomic interactions in neutral atom condensates at significantly lower intensities than previously realized.

  6. Prediction of Effective Drug Combinations by Chemical Interaction, Protein Interaction and Target Enrichment of KEGG Pathways

    Directory of Open Access Journals (Sweden)

    Lei Chen


    Full Text Available Drug combinatorial therapy could be more effective in treating some complex diseases than single agents due to better efficacy and reduced side effects. Although some drug combinations are being used, their underlying molecular mechanisms are still poorly understood. Therefore, it is of great interest to deduce a novel drug combination by their molecular mechanisms in a robust and rigorous way. This paper attempts to predict effective drug combinations by a combined consideration of: (1 chemical interaction between drugs, (2 protein interactions between drugs’ targets, and (3 target enrichment of KEGG pathways. A benchmark dataset was constructed, consisting of 121 confirmed effective combinations and 605 random combinations. Each drug combination was represented by 465 features derived from the aforementioned three properties. Some feature selection techniques, including Minimum Redundancy Maximum Relevance and Incremental Feature Selection, were adopted to extract the key features. Random forest model was built with its performance evaluated by 5-fold cross-validation. As a result, 55 key features providing the best prediction result were selected. These important features may help to gain insights into the mechanisms of drug combinations, and the proposed prediction model could become a useful tool for screening possible drug combinations.

  7. Interactions between chemical and climate stressors: A role for mechanistic toxicology in assessing climate change risks (United States)

    Hooper, Michael J.; Ankley, Gerald T.; Cristol, Daniel A.; Maryoung, Lindley A.; Noyes, Pamela D.; Pinkerton, Kent E.


    Incorporation of global climate change (GCC) effects into assessments of chemical risk and injury requires integrated examinations of chemical and nonchemical stressors. Environmental variables altered by GCC (temperature, precipitation, salinity, pH) can influence the toxicokinetics of chemical absorption, distribution, metabolism, and excretion as well as toxicodynamic interactions between chemicals and target molecules. In addition, GCC challenges processes critical for coping with the external environment (water balance, thermoregulation, nutrition, and the immune, endocrine, and neurological systems), leaving organisms sensitive to even slight perturbations by chemicals when pushed to the limits of their physiological tolerance range. In simplest terms, GCC can make organisms more sensitive to chemical stressors, while alternatively, exposure to chemicals can make organisms more sensitive to GCC stressors. One challenge is to identify potential interactions between nonchemical and chemical stressors affecting key physiological processes in an organism. We employed adverse outcome pathways, constructs depicting linkages between mechanism-based molecular initiating events and impacts on individuals or populations, to assess how chemical- and climate-specific variables interact to lead to adverse outcomes. Case examples are presented for prospective scenarios, hypothesizing potential chemical–GCC interactions, and retrospective scenarios, proposing mechanisms for demonstrated chemical–climate interactions in natural populations. Understanding GCC interactions along adverse outcome pathways facilitates extrapolation between species or other levels of organization, development of hypotheses and focal areas for further research, and improved inputs for risk and resource injury assessments.

  8. Evidence for chemical bond formation at rubber-brass interface: Photoelectron spectroscopy study of bonding interaction between copper sulfide and model molecules of natural rubber (United States)

    Ozawa, Kenichi; Mase, Kazuhiko


    Strong adhesion between rubber and brass has been considered to arise mainly from the mechanical interaction, which is characterized by dendritic interlocking at the interface. In order to examine a possible contribution of the chemical interaction, chemical state analysis was carried out for model molecules of natural rubber (2-methyl-2-butene and isoprene) adsorbed on Cu2S, a key chemical species for adhesion, by means of photoelectron spectroscopy (PES). Absence of a C 1s PES component associated with C=C bonds and the appearance of adsorption-induced components in the S 2p region indicate that the molecules interact with the Cu2S surface via the C=C bond to form C-S covalent bonds. This proves that the chemical interaction certainly plays a role in rubber-brass adhesion along with the mechanical interaction.

  9. A high-throughput chemically induced inflammation assay in zebrafish

    Directory of Open Access Journals (Sweden)

    Liebel Urban


    Full Text Available Abstract Background Studies on innate immunity have benefited from the introduction of zebrafish as a model system. Transgenic fish expressing fluorescent proteins in leukocyte populations allow direct, quantitative visualization of an inflammatory response in vivo. It has been proposed that this animal model can be used for high-throughput screens aimed at the identification of novel immunomodulatory lead compounds. However, current assays require invasive manipulation of fish individually, thus preventing high-content screening. Results Here we show that specific, noninvasive damage to lateral line neuromast cells can induce a robust acute inflammatory response. Exposure of fish larvae to sublethal concentrations of copper sulfate selectively damages the sensory hair cell population inducing infiltration of leukocytes to neuromasts within 20 minutes. Inflammation can be assayed in real time using transgenic fish expressing fluorescent proteins in leukocytes or by histochemical assays in fixed larvae. We demonstrate the usefulness of this method for chemical and genetic screens to detect the effect of immunomodulatory compounds and mutations affecting the leukocyte response. Moreover, we transformed the assay into a high-throughput screening method by using a customized automated imaging and processing system that quantifies the magnitude of the inflammatory reaction. Conclusions This approach allows rapid screening of thousands of compounds or mutagenized zebrafish for effects on inflammation and enables the identification of novel players in the regulation of innate immunity and potential lead compounds toward new immunomodulatory therapies. We have called this method the chemically induced inflammation assay, or ChIn assay. See Commentary article:

  10. Chemically Induced and Light-Independent Cryptochrome Photoreceptor Activation

    Institute of Scientific and Technical Information of China (English)

    Gesa Rosenfeldt; Rafael Mu(n)oz Viana; Henning D.Mootz; Albrecht G.Von Arnim; Alfred Batschauer


    The cryptochrome photoreceptors of higher plants are dimeric proteins. Their N-terminal photosensory domain mediates dimerization, and the unique C-terminal extension (CCT) mediates signaling. We made use of the human FK506-binding protein (FKBP) that binds with high affinity to rapamycin or rapamycin analogs (rapalogs). The FKBP-rapamycin complex is recognized by another protein, FRB, thus allowing rapamycin-induced dimerization of two target proteins. Here we demonstrate by bioluminescence resonance energy transfer (BRET) assays the applicability of this regulated dimerization system to plants. Furthermore, we show that fusion proteins consisting of the C-terminal domain of Arabidopsis cryptochrome 2 fused to FKBP and FRB and coexpressed in Arabidopsis cells specifically induce the expression of cryptochrome-controlled reporter and endogenous genes in darkness upon incubation with the rapalog. These results demonstrate that the activation of cryptochrome signal transduction can be chemically induced in a dose-dependent fashion and uncoupled from the light signal, and provide the groundwork for gain-of-function experiments to study specifically the role of photoreceptors in darkness or in signaling cross-talk even under light conditions that activate members of all photoreceptor families.

  11. Non-Chemical Distant Cellular Interactions as a potential confounder of Cell Biology Experiments

    Directory of Open Access Journals (Sweden)

    Ashkan eFarhadi


    Full Text Available Distant cells can communicate with each other through a variety of methods. Two such methods involve electrical and/or chemical mechanisms. Non-chemical, distant cellular interactions may be another method of communication that cells can use to modify the behavior of other cells that are mechanically separated. Moreover, non-chemical, distant cellular interactions may explain some cases of confounding effects in Cell Biology experiments. In this article, we review non-chemical, distant cellular interactions studies to try to shed light on the mechanisms in this highly unconventional field of cell biology. Despite the existence of several theories that try to explain the mechanism of non-chemical, distant cellular interactions, this phenomenon is still speculative. Among candidate mechanisms, electromagnetic waves appear to have the most experimental support. In this brief article, we try to answer a few key questions that may further clarify this mechanism.

  12. A four-component organogel based on orthogonal chemical interactions. (United States)

    Luisier, Nicolas; Schenk, Kurt; Severin, Kay


    A thermoresponsive organogel was obtained by orthogonal assembly of four compounds using dynamic covalent boronate ester and imine bonds, as well as dative boron-nitrogen bonds. It is shown that the gel state can be disrupted or reinforced by chemicals which undergo exchange reactions with the gel components.

  13. Quantum measurement corrections to chemically induced dynamic nuclear polarization

    CERN Document Server

    Kominis, I K


    Chemically induced dynamic nuclear polarization has emerged as a universal signature of spin order in photosynthetic reaction centers. Such polarization, significantly enhanced above thermal equilibrium, is known to result from the nuclear spin sorting inherent in the radical pair mechanism underlying long-lived charge-separated states in photosynthetic reaction centers. We will here show that the recently understood fundamental quantum dynamics of radical-ion-pair reactions open up a new and completely unexpected venue towards obtaining CIDNP signals. The fundamental decoherence mechanism inherent in the recombination process of radical pairs is shown to produce nuclear spin polarizations on the order of $10^4$ times or more higher than thermal equilibrium values at low fields relevant to natural photosynthesis in earth's magnetic field. This opens up the possibility of a fundamentally new exploration of the biological significance of high nuclear polarizations in photosynthesis.

  14. Electromagnetically induced transparency with controlled van der Waals interaction

    CERN Document Server

    Wu, Huaizhi; Shen, Li-Tuo; Chen, Rong-Xin; Yang, Zhen-Biao; Zheng, Shi-Biao


    The transmission of light through cold Rydberg atoms controlled by a second laser beam under the condition of the electromagnetically induced transparency (EIT) has been shown to exhibit highly optical nonlinearity. Here we study this effect with two individually addressed Rydberg atoms under the influence of the interatomic van der Waals interaction. We derive an effectively atomic Raman transition model that can potentially overcome the limits of applications for EIT with atoms of the ladder-type level configuration. By probing one of the atoms, we observe four doublets of absorption induced by the Autler-Townes (AT) splitting and van der Waals interaction. In particular, we find that the EIT center keeps unshifted compared with the case of interatomic interaction free, which demonstrated that the interference among the multiple transition channels is basically destructive. The EIT with controlled Rydberg-Rydberg interaction among few atoms provides a versatile tool for engineering the propagation dynamics ...

  15. Physico-chemical aspects of modified UMo/AL interaction

    Energy Technology Data Exchange (ETDEWEB)

    Cornen, M.; Mazaudier, F.; Iltis, X.; Rodier, M.; Dubois, S. [CEA Cadarache, 13 - Saint Paul lez Durance (France). Dept. d' Etudes des Combustibles; Lemoine, P. [CEA Saclay (DEN/DSOE), 91 - Gif sur Yvette (France)


    This paper describes the first results of out-of-pile interdiffusion tests focused on the effects of Si added in the Al matrix on the interaction with UMo particles.Interdiffusion couples have been realized from 3 different UMo alloys, 6 Al-Si alloys, with Si content ranging from 0.11 to 12 % wt, and 3 Al-alloys with other additions (Fe, Ni, Mg, Mg+Si). Silicon addition seems to have an important effect on the growth rate of the interaction layer (IL): as a matter of fact, when Si content increases, IL thickness decreases. In the case of multilayered IL, the interaction formed near the UMo side is richer in Si than the one neighbouring the Al matrix. Last point of interest is that the Al composition and microstructure have also a significant effect on the interaction. As shown by the first experiments, Si has to be sufficiently available in the matrix to interact. If precipitated too far from interface or with other elements such as Al-Fe-Si compounds it does not play its role anymore and we can assist to UMo decomposition.

  16. Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies

    CERN Document Server

    Mühlbach, Adrian H; Reiher, Markus


    The inherently high computational cost of iterative self-consistent-field (SCF) methods proves to be a critical issue delaying visual and haptic feedback in real-time quantum chemistry. In this work, we introduce two schemes for SCF acceleration. They provide a guess for the initial density matrix of the SCF procedure generated by extrapolation techniques. SCF optimizations then converge in fewer iterations, which decreases the execution time of the SCF optimization procedure. To benchmark the proposed propagation schemes, we developed a test bed for performing quantum chemical calculations on sequences of molecular structures mimicking real-time quantum chemical explorations. Explorations of a set of six model reactions employing the semi-empirical methods PM6 and DFTB3 in this testing environment showed that the proposed propagation schemes achieved speedups of up to thirty percent as a consequence of a reduced number of SCF iterations.

  17. Botanical insecticides inspired by plant-herbivore chemical interactions. (United States)

    Miresmailli, Saber; Isman, Murray B


    Plants have evolved a plethora of secondary chemicals to protect themselves against herbivores and pathogens, some of which have been used historically for pest management. The extraction methods used by industry render many phytochemicals ineffective as insecticides despite their bioactivity in the natural context. In this review, we examine how plants use their secondary chemicals in nature and compare this with how they are used as insecticides to understand why the efficacy of botanical insecticides can be so variable. If the commercial production of botanical insecticides is to become a viable pest management option, factors such as production cost, resource availability, and extraction and formulation techniques need be considered alongside innovative application technologies to ensure consistent efficacy of botanical insecticides.

  18. Protein's native state stability in a chemically induced denaturation mechanism. (United States)

    Olivares-Quiroz, L; Garcia-Colin, L S


    In this work, we present a generalization of Zwanzig's protein unfolding analysis [Zwanzig, R., 1997. Two-state models of protein folding kinetics. Proc. Natl Acad. Sci. USA 94, 148-150; Zwanzig, R., 1995. Simple model of protein folding kinetics. Proc. Natl Acad. Sci. USA 92, 9801], in order to calculate the free energy change Delta(N)(D)F between the protein's native state N and its unfolded state D in a chemically induced denaturation. This Extended Zwanzig Model (EZM) is both based on an equilibrium statistical mechanics approach and the inclusion of experimental denaturation curves. It enables us to construct a suitable partition function Z and to derive an analytical formula for Delta(N)(D)F in terms of the number K of residues of the macromolecule, the average number nu of accessible states for each single amino acid and the concentration C(1/2) where the midpoint of the ND transition occurs. The results of the EZM for proteins where chemical denaturation follows a sigmoidal-type profile, as it occurs for the case of the T70N human variant of lysozyme (PDB code: T70N) [Esposito, G., et al., 2003. J. Biol. Chem. 278, 25910-25918], can be splitted into two lines. First, EZM shows that for sigmoidal denaturation profiles, the internal degrees of freedom of the chain play an outstanding role in the stability of the native state. On the other hand, that under certain conditions DeltaF can be written as a quadratic polynomial on concentration C(1/2), i.e., DeltaF approximately aC(1/2)(2)+bC(1/2)+c, where a,b,c are constant coefficients directly linked to protein's size K and the averaged number of non-native conformations nu. Such functional form for DeltaF has been widely known to fit experimental measures in chemically induced protein denaturation [Yagi, M., et al., 2003. J. Biol. Chem. 278, 47009-47015; Asgeirsson, B., Guojonsdottir, K., 2006. Biochim. Biophys. Acta 1764, 190-198; Sharma, S., et al., 2006. Protein Pept. Lett. 13(4), 323-329; Salem, M., et al

  19. Charged impurity-induced scatterings in chemical vapor deposited graphene

    Energy Technology Data Exchange (ETDEWEB)

    Li, Ming-Yang; Tang, Chiu-Chun [Department of Physics, National Tsing Hua University, Hsinchu 30013, Taiwan (China); Ling, D. C. [Department of Physics, Tamkang University, Tamsui Dist., New Taipei 25137, Taiwan (China); Li, L. J. [Department of Physics, National Tsing Hua University, Hsinchu 30013, Taiwan (China); Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 11529, Taiwan (China); Chi, C. C.; Chen, Jeng-Chung [Department of Physics, National Tsing Hua University, Hsinchu 30013, Taiwan (China); Frontier Research Center on Fundamental and Applied Sciences of Matters, National Tsing Hua University, Hsinchu 30013, Taiwan (China)


    We investigate the effects of defect scatterings on the electric transport properties of chemical vapor deposited (CVD) graphene by measuring the carrier density dependence of the magneto-conductivity. To clarify the dominant scattering mechanism, we perform extensive measurements on large-area samples with different mobility to exclude the edge effect. We analyze our data with the major scattering mechanisms such as short-range static scatters, short-range screened Coulomb disorders, and weak-localization (WL). We establish that the charged impurities are the predominant scatters because there is a strong correlation between the mobility and the charge impurity density. Near the charge neutral point (CNP), the electron-hole puddles that are induced by the charged impurities enhance the inter-valley scattering, which is favorable for WL observations. Away from the CNP, the charged-impurity-induced scattering is weak because of the effective screening by the charge carriers. As a result, the local static structural defects govern the charge transport. Our findings provide compelling evidence for understanding the scattering mechanisms in graphene and pave the way for the improvement of fabrication techniques to achieve high-quality CVD graphene.

  20. CH-{\\pi} interaction-induced deep orbital deformation in a benzene-methane weak binding system

    CERN Document Server

    Li, Jianfu


    The nonbonding interaction between benzene and methane, called CH-{\\pi} interaction, plays an important role in physical, chemical, and biological fields. CH-{\\pi} interaction can decrease the system total energy and promote the formation of special geometric configurations. This work investigates systemically the orbital distribution and composition of the benzene-methane complex for the first time using ab initio calculation based on different methods and basis sets. Surprisingly, we find strong deformation in HOMO-4 and LUMO+2 induced by CH-{\\pi} interaction, extending the general view that nonbonding interaction does not cause orbital change of molecules.

  1. Analyses on the U-Mo/Al Chemical Interaction and the Effects of Diffusion Barrier Coatings

    Energy Technology Data Exchange (ETDEWEB)

    Ryu, Ho Jin; Kim, Woo Jeong; Cho, Woo Hyung; Jeong, Yong Jin; Lee, Yoon Sang; Park, Jong Man; Kim, Chang Kyu [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)


    While many HEU-fueled research reactors have been converted by adopting LEU U{sub 3}Si{sub 2} fuel in harmony with the Reduced Enrichment for Research and Test Reactors (RERTR) program, some high performance research reactors still need the development of advanced fuels with higher uranium densities. Currently, gamma-phase U-Mo alloys are considered promising candidates to be used as high uranium density fuel for the high performance reactors. For the production of UMo alloy powder, the centrifugal atomization technology developed by KAERI has been considered the most promising way because of high yield production and excellent powder quality when compared with other possible methods such as grinding, machining or hydriding-dehydriding. However, severe pore formation associated with an extensive interaction between the U-Mo and Al matrix, although the irradiation performance of U-Mo itself showed most stable, delay the fuel qualification of UMo fuel for high performance research reactors. Because the reaction products, i.e. uranium aluminides (UAlx), is less dense than the mixed reactants, the volume of the fuel meat increases after formation of interaction layer(IL). In addition to the impact on the swelling performance, the reaction layers between the U-Mo and Al matrix induces a degradation of the thermal conductivities of the U-Mo/Al dispersion fuels. The chemical interaction between the U-Mo and Al matrix are analyzed in this study to find remedies to reduce the growth of the interaction layers during irradiation. In addition, various coating technologies for the formation of diffusion barriers on U-Mo particles are proposed as a result of the analyses

  2. Control of interaction-induced dephasing of Bloch oscillations. (United States)

    Gustavsson, M; Haller, E; Mark, M J; Danzl, J G; Rojas-Kopeinig, G; Nägerl, H-C


    We report on the control of interaction-induced dephasing of Bloch oscillations for an atomic Bose-Einstein condensate in an optical lattice. We quantify the dephasing in terms of the width of the quasimomentum distribution and measure its dependence on time for different interaction strengths which we control by means of a Feshbach resonance. For minimal interaction, the dephasing time is increased from a few to more than 20 thousand Bloch oscillation periods, allowing us to realize a BEC-based atom interferometer in the noninteracting limit.

  3. CD-REST: a system for extracting chemical-induced disease relation in literature


    Xu, Jun; Wu, Yonghui; Zhang, Yaoyun; Wang, Jingqi; Lee, Hee-jin; Xu, Hua


    Mining chemical-induced disease relations embedded in the vast biomedical literature could facilitate a wide range of computational biomedical applications, such as pharmacovigilance. The BioCreative V organized a Chemical Disease Relation (CDR) Track regarding chemical-induced disease relation extraction from biomedical literature in 2015. We participated in all subtasks of this challenge. In this article, we present our participation system Chemical Disease Relation Extraction SysTem (CD-RE...

  4. Multiple peaks of species abundance distributions induced by sparse interactions

    CERN Document Server

    Obuchi, Tomoyuki; Tokita, Kei


    We investigate the replicator dynamics with "sparse" symmetric interactions which represent specialist-specialist interactions in ecological communities. By considering a large self interaction $u$, we conduct a perturbative expansion which manifests that the nature of the interactions has a direct impact on the species abundance distribution. The central results are all species coexistence in a realistic range of the model parameters and that a certain discrete nature of the interactions induces multiple peaks in the species abundance distribution, providing the possibility of theoretically explaining multiple peaks observed in various field studies. To get more quantitative information, we also construct a non-perturbative theory which becomes exact on tree-like networks if all the species coexist, providing exact critical values of $u$ below which extinct species emerge. Numerical simulations in various different situations are conducted and they clarify the robustness of the presented mechanism of all spe...

  5. Moisture-induced solid state instabilities in α-chymotrypsin and their reduction through chemical glycosylation

    Directory of Open Access Journals (Sweden)

    Solá Ricardo J


    aggregation, inactivation, and structural changes of α-CT as has been similarly shown to occur for many other proteins. These instabilities correlate with an increase in protein structural dynamics as a result of moisture exposure. In this work, we present a novel methodology to stabilize proteins against structural perturbations in the solid-state since chemical glycosylation was effective in decreasing and/or preventing the traditionally observed moisture-induced aggregation and inactivation. It is suggested that the stabilization provided by these chemically attached glycans comes from the steric hindrance that the sugars conveys on the protein surface therefore preventing the interaction of the protein internal electrostatics with that of the water molecules and thus reducing the protein structural dynamics upon moisture exposure.

  6. Chemical Potential Dependence of the Dressed-Quark Propagator from an Effective Quark-Quark Interaction

    Institute of Scientific and Technical Information of China (English)

    ZONG Hong-Shi; PING Jia-Lun; SUN Wei-Min; CHANG Chao-Hsi; WANG Fan


    We exhibit a method for obtaining the low chemical potential dependence of the dressed quark propagatorfrom an effective quark-quark interaction model. Within this approach we explore the chemical potential dependenceof the dressed-quark propagator, which provides a means of determining the behavior of the chiral and deconfinementorder parameters. A comparison with the results of previous researches is given.

  7. Principles of Toxicological Interactions Associated with Multiple Chemical Exposures. (United States)


    drug-induced nephropathies . Am. J. Med. 62:518-526. Neal, R. A., T. Kamataki, A. L. Hunter, and G. Catignani. 1977. Monooxygenase catalyzed activation...that many of the most prevalent human diseases might not be caused by one agent but by two or even more. For certain diseases, such as liver cirrhosis...hormonal homeostasis such as pregnancy may cause an acute exacerbation of the disease. Some experimental evidence shows that this is the direct

  8. From the exposome to mechanistic understanding of chemical-induced adverse effects. (United States)

    Escher, Beate I; Hackermüller, Jörg; Polte, Tobias; Scholz, Stefan; Aigner, Achim; Altenburger, Rolf; Böhme, Alexander; Bopp, Stephanie K; Brack, Werner; Busch, Wibke; Chadeau-Hyam, Marc; Covaci, Adrian; Eisenträger, Adolf; Galligan, James J; Garcia-Reyero, Natalia; Hartung, Thomas; Hein, Michaela; Herberth, Gunda; Jahnke, Annika; Kleinjans, Jos; Klüver, Nils; Krauss, Martin; Lamoree, Marja; Lehmann, Irina; Luckenbach, Till; Miller, Gary W; Müller, Andrea; Phillips, David H; Reemtsma, Thorsten; Rolle-Kampczyk, Ulrike; Schüürmann, Gerrit; Schwikowski, Benno; Tan, Yu-Mei; Trump, Saskia; Walter-Rohde, Susanne; Wambaugh, John F


    The exposome encompasses an individual's exposure to exogenous chemicals, as well as endogenous chemicals that are produced or altered in response to external stressors. While the exposome concept has been established for human health, its principles can be extended to include broader ecological issues. The assessment of exposure is tightly interlinked with hazard assessment. Here, we explore if mechanistic understanding of the causal links between exposure and adverse effects on human health and the environment can be improved by integrating the exposome approach with the adverse outcome pathway (AOP) concept that structures and organizes the sequence of biological events from an initial molecular interaction of a chemical with a biological target to an adverse outcome. Complementing exposome research with the AOP concept may facilitate a mechanistic understanding of stress-induced adverse effects, examine the relative contributions from various components of the exposome, determine the primary risk drivers in complex mixtures, and promote an integrative assessment of chemical risks for both human and environmental health.

  9. In vivo studies on chemically induced aneuploidy in mouse somatic and germinal cells. (United States)

    Leopardi, P; Zijno, A; Bassani, B; Pacchierotti, F


    Within the context of a coordinated program to study aneuploidy induction sponsored by the European Community, nine chemicals were tested in mouse bone marrow and spermatocytes after intraperitoneal injection. In somatic cells, cell progression delay, hyperploidy, polyploidy induction and induction of micronucleated polychromatic erythrocyte (MnPCE) were studied. In germ cells hyperploidy induction was evaluated. The chemicals selected were: colchicine (COL), econazole (EZ), hydroquinone (HQ), thiabendazole (TB), diazepam (DZ), chloral hydrate (CH), cadmium chloride (CD), pyrimethamine (PY) and thimerosal (TM). Using literature data on c-mitotic effects in bone marrow as a reference, the same doses were tested in somatic and germ cells in order to compare the effects induced. Bone marrow cells were sampled 18 or 24 h after treatment. Germ cells were sampled 6, 8 or 18 h after treatment. Effects of COL and HQ in bone marrow have been reported elsewhere. Somatic effects were induced by CH (hyperploidy and cell cycle lengthening), TB (MnPCEs and cell cycle lengthening) and by PY (MnPCEs). EZ, DZ, CD and TM did not induce any kind of somatic effects. An increase in the incidence of hyperploid spermatocytes was induced by COL, at three dose levels, and by one dose of HQ and TB. All the other chemicals did not induce germinal aneuploidy at any dose or time tested. The hyperploidy control frequency ranged between 0.4 and 1.0% in somatic cells and from 0.3 to 0.9% in germ cells. In both somatic and germ cells, the maximum yield of induced hyperploidy did not exceed 3.5%. The time period of target cell sensitivity is probably restricted and this, associated with the heterogeneity and the asynchrony of cellular maturation processes, may account for our data. Under these circumstances, the negative data should be interpreted with some caution, particularly in germ cells, where additional indicators of chemical-cell interaction and cell cycle effects were not provided by

  10. (--Pentazocine induces visceral chemical antinociception, but not thermal, mechanical, or somatic chemical antinociception, in μ-opioid receptor knockout mice

    Directory of Open Access Journals (Sweden)

    Satoh Masamichi


    Full Text Available Abstract Background (--Pentazocine has been hypothesized to induce analgesia via the κ-opioid (KOP receptor, although the involvement of other opioid receptor subtypes in the effects of pentazocine remains unknown. In this study, we investigated the role of the μ-opioid (MOP receptor in thermal, mechanical, and chemical antinociception induced by (--pentazocine using MOP receptor knockout (MOP-KO mice. Results (--Pentazocine-induced thermal antinociception, assessed by the hot-plate and tail-flick tests, was significantly reduced in heterozygous and abolished in homozygous MOP-KO mice compared with wildtype mice. The results obtained from the (--pentazocine-induced mechanical and somatic chemical antinociception experiments, which used the hind-paw pressure and formalin tests, were similar to the results obtained from the thermal antinociception experiments in these mice. However, (--pentazocine retained its ability to induce significant visceral chemical antinociception, assessed by the writhing test, in homozygous MOP-KO mice, an effect that was completely blocked by pretreatment with nor-binaltorphimine, a KOP receptor antagonist. In vitro binding and cyclic adenosine monophosphate assays showed that (--pentazocine possessed higher affinity for KOP and MOP receptors than for δ-opioid receptors. Conclusions The present study demonstrated the abolition of the thermal, mechanical, and somatic chemical antinociceptive effects of (--pentazocine and retention of the visceral chemical antinociceptive effects of (--pentazocine in MOP-KO mice. These results suggest that the MOP receptor plays a pivotal role in thermal, mechanical, and somatic chemical antinociception induced by (--pentazocine, whereas the KOP receptor is involved in visceral chemical antinociception induced by (--pentazocine.

  11. Nanomechanical characterization of chemical interaction between gold nanoparticles and chemical functional groups (United States)

    Lee, Gyudo; Lee, Hyungbeen; Nam, Kihwan; Han, Jae-Hee; Yang, Jaemoon; Lee, Sang Woo; Yoon, Dae Sung; Eom, Kilho; Kwon, Taeyun


    We report on how to quantify the binding affinity between a nanoparticle and chemical functional group using various experimental methods such as cantilever assay, PeakForce quantitative nanomechanical property mapping, and lateral force microscopy. For the immobilization of Au nanoparticles (AuNPs) onto a microscale silicon substrate, we have considered two different chemical functional molecules of amine and catecholamine (here, dopamine was used). It is found that catecholamine-modified surface is more effective for the functionalization of AuNPs onto the surface than the amine-modified surface, which has been shown from our various experiments. The dimensionless parameter (i.e., ratio of binding affinity) introduced in this work from such experiments is useful in quantitatively depicting such binding affinity, indicating that the binding affinity and stability between AuNPs and catecholamine is approximately 1.5 times stronger than that between amine and AuNPs. Our study sheds light on the experiment-based quantitative characterization of the binding affinity between nanomaterial and chemical groups, which will eventually provide an insight into how to effectively design the functional material using chemical groups.

  12. Nanomechanical characterization of chemical interaction between gold nanoparticles and chemical functional groups. (United States)

    Lee, Gyudo; Lee, Hyungbeen; Nam, Kihwan; Han, Jae-Hee; Yang, Jaemoon; Lee, Sang Woo; Yoon, Dae Sung; Eom, Kilho; Kwon, Taeyun


    We report on how to quantify the binding affinity between a nanoparticle and chemical functional group using various experimental methods such as cantilever assay, PeakForce quantitative nanomechanical property mapping, and lateral force microscopy. For the immobilization of Au nanoparticles (AuNPs) onto a microscale silicon substrate, we have considered two different chemical functional molecules of amine and catecholamine (here, dopamine was used). It is found that catecholamine-modified surface is more effective for the functionalization of AuNPs onto the surface than the amine-modified surface, which has been shown from our various experiments. The dimensionless parameter (i.e., ratio of binding affinity) introduced in this work from such experiments is useful in quantitatively depicting such binding affinity, indicating that the binding affinity and stability between AuNPs and catecholamine is approximately 1.5 times stronger than that between amine and AuNPs. Our study sheds light on the experiment-based quantitative characterization of the binding affinity between nanomaterial and chemical groups, which will eventually provide an insight into how to effectively design the functional material using chemical groups.

  13. Near-field photochemical and radiation-induced chemical fabrication of nanopatterns of a self-assembled silane monolayer

    Directory of Open Access Journals (Sweden)

    Ulrich C. Fischer


    Full Text Available A general concept for parallel near-field photochemical and radiation-induced chemical processes for the fabrication of nanopatterns of a self-assembled monolayer (SAM of (3-aminopropyltriethoxysilane (APTES is explored with three different processes: 1 a near-field photochemical process by photochemical bleaching of a monomolecular layer of dye molecules chemically bound to an APTES SAM, 2 a chemical process induced by oxygen plasma etching as well as 3 a combined near-field UV-photochemical and ozone-induced chemical process, which is applied directly to an APTES SAM. All approaches employ a sandwich configuration of the surface-supported SAM, and a lithographic mask in form of gold nanostructures fabricated through colloidal sphere lithography (CL, which is either exposed to visible light, oxygen plasma or an UV–ozone atmosphere. The gold mask has the function to inhibit the photochemical reactions by highly localized near-field interactions between metal mask and SAM and to inhibit the radiation-induced chemical reactions by casting a highly localized shadow. The removal of the gold mask reveals the SAM nanopattern.

  14. Photo-induced chemical reaction of trans-resveratrol. (United States)

    Zhao, Yue; Shi, Meng; Ye, Jian-Hui; Zheng, Xin-Qiang; Lu, Jian-Liang; Liang, Yue-Rong


    Photo-induced chemical reaction of trans-resveratrol has been studied. UV B, liquid state and sufficient exposure time are essential conditions to the photochemical change of trans-resveratrol. Three principal compounds, cis-resveratrol, 2,4,6-phenanthrenetriol and 2-(4-hydroxyphenyl)-5,6-benzofurandione, were successively generated in the reaction solution of trans-resveratrol (0.25 mM, 100% ethanol) under 100 μW cm(-2) UV B radiation for 4h. cis-Resveratrol, originated from isomerization of trans-resveratrol, resulted in 2,4,6-phenanthrenetriol through photocyclisation reaction meanwhile loss of 2 H. 2,4,6-Phenanthrenetriol played a role of photosensitizer producing singlet oxygen in the reaction pathway. The singlet oxygen triggered [4+2] cycloaddition reaction of trans-resveratrol, and then resulted in the generation of 2-(4-hydroxyphenyl)-5,6-benzofurandione through photorearrangement and oxidation reaction. The singlet oxygen reaction was closely related to the substrate concentration of trans-resveratrol in solution.

  15. Tailoring the Interfacial Chemical Interaction for High-Efficiency Perovskite Solar Cells. (United States)

    Zuo, Lijian; Chen, Qi; De Marco, Nicholas; Hsieh, Yao-Tsung; Chen, Huajun; Sun, Pengyu; Chang, Sheng-Yung; Zhao, Hongxiang; Dong, Shiqi; Yang, Yang


    The ionic nature of perovskite photovoltaic materials makes it easy to form various chemical interactions with different functional groups. Here, we demonstrate that interfacial chemical interactions are a critical factor in determining the optoelectronic properties of perovskite solar cells. By depositing different self-assembled monolayers (SAMs), we introduce different functional groups onto the SnO2 surface to form various chemical interactions with the perovskite layer. It is observed that the perovskite solar cell device performance shows an opposite trend to that of the energy level alignment theory, which shows that chemical interactions are the predominant factor governing the interfacial optoelectronic properties. Further analysis verifies that proper interfacial interactions can significantly reduce trap state density and facilitate the interfacial charge transfer. Through use of the 4-pyridinecarboxylic acid SAM, the resulting perovskite solar cell exhibits striking improvements to the reach the highest efficiency of 18.8%, which constitutes an ∼10% enhancement compared to those without SAMs. Our work highlights the importance of chemical interactions at perovskite/electrode interfaces and paves the way for further optimizing performances of perovskite solar cells.

  16. Self-grooming induced by sexual chemical signals in male root voles (Microtus oeconomus Pallas). (United States)

    Yu, Honghao; Yue, Pengpeng; Sun, Ping; Zhao, Xinquan


    Sniffing is one-way animals collect chemical signals, and many males self-groom when they encounter the odor of opposite-sex conspecifics. We tested the hypothesis that sexual chemical signals from females can induce self-grooming behavior in male root voles (Microtus oeconomus Pallas). Specifically, we investigated the sniffing pattern of male root voles in response to odors from the head, trunk, and tail areas of lactating and non-lactating females. The self-grooming behavior of males in response to female individual odorant stimuli was documented, and the relationship between self-grooming and sniffing of odors from the head, trunk, and tails areas were analyzed. Sniffing pattern results showed that males are most interested in odors from the head area, and more interested in odors from the tail as compared to the trunk area. Males displayed different sniffing and self-grooming behaviors when they were exposed to odors from lactating females as compared to non-lactating females. Males also spent more time sniffing and engaged in more sniffing behaviors in response to odors from the lactating females' tail area as compared to the same odors from non-lactating females. Similarly, males spent more time self-grooming and engaged in more self-grooming behaviors in the presence of individual odors from lactating females as compared to individual odors from non-lactating females. Partial correlation analyses revealed that the frequency of self-grooming was significantly correlated with the frequency of tail area sniffs. Results from this experiment suggest that sexual attractiveness of lactating females is stronger than that of non-lactating females. Furthermore, the partial correlation analysis demonstrated that self-grooming in males is induced by odors from the tail area of females. Collectively, these results support the hypothesis that sexual chemical signals from females can induce self-grooming behavior in male root voles. Self-grooming may also reflect the

  17. Chemical and mechanical interactions of interstitials with vanadium alloys

    Energy Technology Data Exchange (ETDEWEB)

    DiStefano, J.R.; Chitwood, L.D.; DeVan, J.H. [Oak Ridge National Laboratory, TN (United States)


    Oxidation studies of V-4Cr-4Ti were conducted in air and reduced oxygen partial pressures (10{sup 4}, 10{sup -5} and 10{sup -6} torr). Reaction rates were determined by weight change measurements and chemical analyses. Mechanical properties after the exposures were determined by room temperature tensile tests. In air at 400 and 500{degrees}C, oxide films form on the surface. Initially, rates are high but decrease with time reaching similiar values to those found in oxygen partial pressures at 10{sup -4}, 10{sup -5}, and 10{sup -6} torr. At 400{degrees}C, oxygen pick-up followed a logarithmic function of time and was confined to regions near the surface. Little change in room temperature tensile properties was noted for oxygen increase up to 1500 ppm. Thermal cycling specimens from 400{degrees}C to room temperature up to 14 times had no apparent effect on oxidation rate or tensile properties. At 500{degrees}C, oxygen pick-up appeared to follow a parabolic relation with time. Rates were {approx} 10 times those at 400{degrees}C and correspondingly larger oxygen increases occurred when compared with the 400{degrees}C tests after similiar time periods. This resulted in a significant decrease in total elongation after 240 h. At reduced oxygen partial pressures, rates were measured for times <100 h. Data are relatively sparse but generally show a slightly higher initial rate before slowing. At 400{degrees}C increases to {approx}200 ppm oxygen were found with no effect on room temperature elongation. At 500{degrees}C increase in oxygen of 2400 ppm after 50h/10{sup -5} torr resulted in a decrease of around 25% in room temperature elongation. By comparison, exposure to air at 500{degrees}C for 12 h caused nearly the same results.

  18. Mthfd1 is a modifier of chemically induced intestinal carcinogenesis. (United States)

    MacFarlane, Amanda J; Perry, Cheryll A; McEntee, Michael F; Lin, David M; Stover, Patrick J


    The causal metabolic pathways underlying associations between folate and risk for colorectal cancer (CRC) have yet to be established. Folate-mediated one-carbon metabolism is required for the de novo synthesis of purines, thymidylate and methionine. Methionine is converted to S-adenosylmethionine (AdoMet), the major one-carbon donor for cellular methylation reactions. Impairments in folate metabolism can modify DNA synthesis, genomic stability and gene expression, characteristics associated with tumorigenesis. The Mthfd1 gene product, C1-tetrahydrofolate synthase, is a trifunctional enzyme that generates one-carbon substituted tetrahydrofolate cofactors for one-carbon metabolism. In this study, we use Mthfd1(gt/+) mice, which demonstrate a 50% reduction in C1-tetrahydrofolate synthase, to determine its influence on tumor development in two mouse models of intestinal cancer, crosses between Mthfd1(gt/+) and Apc(min)(/+) mice and azoxymethane (AOM)-induced colon cancer in Mthfd1(gt/+) mice. Mthfd1 hemizygosity did not affect colon tumor incidence, number or load in Apc(min/+) mice. However, Mthfd1 deficiency increased tumor incidence 2.5-fold, tumor number 3.5-fold and tumor load 2-fold in AOM-treated mice. DNA uracil content in the colon was lower in Mthfd1(gt/+) mice, indicating that thymidylate biosynthesis capacity does not play a significant role in AOM-induced colon tumorigenesis. Mthfd1 deficiency-modified cellular methylation potential, as indicated by the AdoMet: S-adenosylhomocysteine ratio and gene expression profiles, suggesting that changes in the transcriptome and/or decreased de novo purine biosynthesis and associated mutability cause cellular transformation in the AOM CRC model. This study emphasizes the impact and complexity of gene-nutrient interactions with respect to the relationships among folate metabolism and colon cancer initiation and progression.

  19. Combination of high-performance refractometry and infrared spectroscopy as a probe for chemically induced gelation and vitrification of epoxies

    Energy Technology Data Exchange (ETDEWEB)

    Mueller, U; Philipp, M; Gervais, P-C; Sanctuary, R; Krueger, J K [Laboratoire de Physique des Materiaux, Universite du Luxembourg, 162A avenue de la faiencerie, L-1511 Luxembourg (Luxembourg); Possart, W; Wehlack, C [Fachbereich Werkstoffwissenschaften, Universitaet des Saarlandes, D-66123 Saarbruecken (Germany); Kieffer, J, E-mail: ulrich.mueller@uni.l [Department of Materials Science and Engineering, University of Michigan, Ann Arbor, MI (United States)


    A combination of infrared spectroscopy and high-performance refractometry was used to investigate the chemically induced sol-gel and glass transition during the polymerization of epoxies. Representations of the refractive index versus chemical conversion reveal an interesting insight into the optical properties accompanying gelation and vitrification. Whereas the electronic polarizability of the liquid state of small average molecular mass and the glassy state is dominated by the mass density, an unexpected excess polarizability observed during the gelation is attributed to cooperative dipole-dipole interactions.

  20. Induced Hyperon-Nucleon-Nucleon Interactions and the Hyperon Puzzle

    CERN Document Server

    Wirth, Roland


    We present the first ab initio calculations for $p$-shell hypernuclei including hyperon-nucleon-nucleon (YNN) contributions induced by a Similarity Renormalization Group transformation of the initial hyperon-nucleon interaction. The transformation including the YNN terms conserves the spectrum of the Hamiltonian while drastically improving model-space convergence of the Importance-Truncated No-Core Shell Model, allowing a precise extraction of binding and excitation energies. Results using a hyperon-nucleon interaction at leading order in chiral effective field theory for lower- to mid-$p$-shell hypernuclei show a good reproduction of experimental excitation energies while hyperon binding energies are typically overestimated. The induced YNN contributions are strongly repulsive and we show that they are related to a decoupling of the $\\Sigma$ hyperons from the hypernuclear system, i.e., a suppression of the $\\Lambda$-$\\Sigma$ conversion terms in the Hamiltonian. This is linked to the so-called hyperon puzzle ...

  1. Differential Gene Expression in Chemically Induced Mouse Lung Adenomas

    Directory of Open Access Journals (Sweden)

    Ruisheng Yao


    Full Text Available Because of similarities in histopathology and tumor progression stages between mouse and human lung adenocarcinomas, the mouse lung tumor model with lung adenomas as the endpoint has been used extensively to evaluate the efficacy of putative lung cancer chemopreventive agents. In this study, a competitive cDNA library screening (CCLS was employed to determine changes in the expression of mRNA in chemically induced lung adenomas compared with paired normal lung tissues. A total of 2555 clones having altered expression in tumors were observed following competitive hybridization between normal lung and lung adenomas after primary screening of over 160,000 clones from a mouse lung cDNA library. Among the 755 clones confirmed by dot blot hybridization, 240 clones were underexpressed, whereas 515 clones were overexpressed in tumors. Sixty-five clones with the most frequently altered expression in six individual tumors were confirmed by semiquantitative RT-PCR. When examining the 58 known genes, 39 clones had increased expression and 19 had decreased expression, whereas the 7 novel genes showed overexpression. A high percentage (>60% of overexpressed or underexpressed genes was observed in at least two or three of the lesions. Reproducibly overexpressed genes included ERK-1, JAK-1, surfactant proteins A, B, and C, NFAT1, α-1 protease inhibitor, helix-loop-helix ubiquitous kinase (CHUK, α-adaptin, α-1 PI2, thioether S-methyltransferase, and CYP2C40. Reproducibly underexpressed genes included paroxanase, ALDH II, CC10, von Ebner salivary gland protein, and α- and β-globin. In addition, CCLS identified several novel genes or genes not previously associated with lung carcinogenesis, including a hypothetical protein (FLJ11240 and a guanine nucleotide exchange factor homologue. This study shows the efficacy of this methodology for identifying genes with altered expression. These genes may prove to be helpful in our understanding of the genetic basis of

  2. Interaction-induced mode switching in steady-state microlasers. (United States)

    Ge, Li; Liu, David; Cerjan, Alexander; Rotter, Stefan; Cao, Hui; Johnson, Steven G; Türeci, Hakan E; Stone, A Douglas


    We demonstrate that due to strong modal interactions through cross-gain saturation, the onset of a new lasing mode can switch off an existing mode via a negative power slope. In this process of interaction-induced mode switching (IMS) the two involved modes maintain their identities, i.e. they do not change their spatial field patterns or lasing frequencies. For a fixed pump profile, a simple analytic criterion for the occurrence of IMS is given in terms of their self- and cross-interaction coefficients and non-interacting thresholds, which is verified for the example of a two-dimensional microdisk laser. When the spatial pump profile is varied as the pump power is increased, IMS can be induced even when it would not occur with a fixed pump profile, as we show for two coupled laser cavities. Our findings apply to steady-state lasing and are hence different from dynamical mode switching or hopping. IMS may have potential applications in robust and flexible all-optical switching.

  3. Studies of chemical interactions between chlorosulphonated polyethylene and nit rile rubber

    Directory of Open Access Journals (Sweden)

    Marković Gordana


    Full Text Available Highly polar rubbers interact with each other through their active functional groups via condensation or substitution reactions at high temperature. Chlorosulphonated polyethylene (CSM rubber is a highly reactive rubber, the reactivity of with is due to the -SO2CI groups. When CSM reacts with nit rile rubber (NBR, a chemical reaction takes place between the two rubbers at high temperature. Fourier transform infrared (FTIR studies support that CSM/NBR (50/50 w/w isothermally induces a self cross-linking blend, when cross-linking takes place via the acrylonitrile groups of NBR and the SO2CI groups or the insitu generated allyl chloride moieties of CSM. There is a loss of some -CN groups during cross-linking. This may be due to an attack on the -CN groups by HCI (produced during the heating of CSM in the presence of inherent moisture in the polymers. Amid type of linkage is formed due to cross-linking.

  4. Investigation of the chemical interaction in the TiC-Si3N4 system

    Directory of Open Access Journals (Sweden)

    Izhevskyi V.A.


    Full Text Available Chemical interaction in the TiCSi3N4 system was investigated. Thermodynamic calculations and kinetic analysis were carried out for a number of powder mixtures with various TiC:Si3N4 molar ratios in the temperature range 1300-1750 °C. Stability regions of the TiC-Si3N4 composites were defined. It was shown that the main reaction products are silicon carbide and titanium carbonitride. The overall chemical interaction is described in terms of chemical reaction between titanium carbide and silicon nitride, and the diffusion of carbon and nitrogen through the coherent reaction products layer after completion of the initial direct interaction of the components.

  5. Chemical -induced apoptotic cell death in tomato cells : involvement of caspase-like proteases

    NARCIS (Netherlands)

    Jong, de A.J.; Hoeberichts, F.A.; Yakimova, E.T.; Maximova, E.; Woltering, E.J.


    A new system to study programmed cell death in plants is described. Tomato (Lycopersicon esculentum Mill.) suspension cells were induced to undergo programmed cell death by treatment with known inducers of apoptosis in mammalian cells. This chemical-induced cell death was accompanied by the characte

  6. Surface chemical reactions induced by molecules electronically-excited in the gas

    DEFF Research Database (Denmark)

    Petrunin, Victor V.


    and alignment are taking place, guiding all the molecules towards the intersections with the ground state PES, where transitions to the ground state PES will occur with minimum energy dissipation. The accumulated kinetic energy may be used to overcome the chemical reaction barrier. While recombination chemical...... be readily produced. Products of chemical adsorption and/or chemical reactions induced within adsorbates are aggregated on the surface and observed by light scattering. We will demonstrate how pressure and spectral dependencies of the chemical outcomes, polarization of the light and interference of two laser...... beams inducing the reaction can be used to distinguish the new process we try to investigate from chemical reactions induced by photoexcitation within adsorbed molecules and/or gas phase photolysis....

  7. A novel interactive preferential evolutionary method for controller tuning in chemical processes☆

    Institute of Scientific and Technical Information of China (English)

    Chong Su; Hongguang Li


    In response to many multi-attribute decision-making (MADM) problems involved in chemical processes such as controller tuning, which suffer human's subjective preferential nature in human–computer interactions, a novel affective computing and preferential evolutionary solution is proposed to adapt human–computer interaction mechanism. Based on the stimulating response mechanism, an improved affective computing model is intro-duced to quantify decision maker's preference in selections of interactive evolutionary computing. In addition, the mathematical relationship between affective space and decision maker's preferences is constructed. Subse-quently, a human–computer interactive preferential evolutionary algorithm for MADM problems is proposed, which deals with attribute weights and optimal solutions based on preferential evolution metrics. To exemplify applications of the proposed methods, some test functions and, emphatical y, control er tuning issues associated with a chemical process are investigated, giving satisfactory results.

  8. Genome-wide Mapping of Cellular Protein-RNA Interactions Enabled by Chemical Crosslinking

    Institute of Scientific and Technical Information of China (English)

    Xiaoyu Li; Jinghui Song; Chengqi Yi


    RNA-protein interactions influence many biological processes. Identifying the binding sites of RNA-binding proteins (RBPs) remains one of the most fundamental and important chal-lenges to the studies of such interactions. Capturing RNA and RBPs via chemical crosslinking allows stringent purification procedures that significantly remove the non-specific RNA and protein interactions. Two major types of chemical crosslinking strategies have been developed to date, i.e., UV-enabled crosslinking and enzymatic mechanism-based covalent capture. In this review, we com-pare such strategies and their current applications, with an emphasis on the technologies themselves rather than the biology that has been revealed. We hope such methods could benefit broader audi-ence and also urge for the development of new methods to study RNA RBP interactions.

  9. Herbivore-induced chemical and molecular responses of the kelps Laminaria digitata and Lessonia spicata (United States)

    Ritter, Andrés; Cabioch, Léa; Brillet-Guéguen, Loraine; Corre, Erwan; Cosse, Audrey; Dartevelle, Laurence; Duruflé, Harold; Fasshauer, Carina; Goulitquer, Sophie; Thomas, François; Correa, Juan A.; Potin, Philippe; Faugeron, Sylvain; Leblanc, Catherine


    Kelps are founding species of temperate marine ecosystems, living in intertidal coastal areas where they are often challenged by generalist and specialist herbivores. As most sessile organisms, kelps develop defensive strategies to restrain grazing damage and preserve their own fitness during interactions with herbivores. To decipher some inducible defense and signaling mechanisms, we carried out metabolome and transcriptome analyses in two emblematic kelp species, Lessonia spicata from South Pacific coasts and Laminaria digitata from North Atlantic, when challenged with their main specialist herbivores. Mass spectrometry based metabolomics revealed large metabolic changes induced in these two brown algae following challenges with their own specialist herbivores. Targeted metabolic profiling of L. spicata further showed that free fatty acid (FFA) and amino acid (AA) metabolisms were particularly regulated under grazing. An early stress response was illustrated by the accumulation of Sulphur containing amino acids in the first twelve hours of herbivory pressure. At latter time periods (after 24 hours), we observed FFA liberation and eicosanoid oxylipins synthesis likely representing metabolites related to stress. Global transcriptomic analysis identified sets of candidate genes specifically induced by grazing in both kelps. qPCR analysis of the top candidate genes during a 48-hours time course validated the results. Most of these genes were particularly activated by herbivore challenge after 24 hours, suggesting that transcriptional reprogramming could be operated at this time period. We demonstrated the potential utility of these genes as molecular markers for herbivory by measuring their inductions in grazed individuals of field harvested L. digitata and L. spicata. By unravelling the regulation of some metabolites and genes following grazing pressure in two kelps representative of the two hemispheres, this work contributes to provide a set of herbivore-induced

  10. Prediction of Drug Indications Based on Chemical Interactions and Chemical Similarities

    Directory of Open Access Journals (Sweden)

    Guohua Huang


    Full Text Available Discovering potential indications of novel or approved drugs is a key step in drug development. Previous computational approaches could be categorized into disease-centric and drug-centric based on the starting point of the issues or small-scaled application and large-scale application according to the diversity of the datasets. Here, a classifier has been constructed to predict the indications of a drug based on the assumption that interactive/associated drugs or drugs with similar structures are more likely to target the same diseases using a large drug indication dataset. To examine the classifier, it was conducted on a dataset with 1,573 drugs retrieved from Comprehensive Medicinal Chemistry database for five times, evaluated by 5-fold cross-validation, yielding five 1st order prediction accuracies that were all approximately 51.48%. Meanwhile, the model yielded an accuracy rate of 50.00% for the 1st order prediction by independent test on a dataset with 32 other drugs in which drug repositioning has been confirmed. Interestingly, some clinically repurposed drug indications that were not included in the datasets are successfully identified by our method. These results suggest that our method may become a useful tool to associate novel molecules with new indications or alternative indications with existing drugs.

  11. Experimental studies of thermal and chemical interactions between molten aluminum and water

    Energy Technology Data Exchange (ETDEWEB)

    Farahani, A.A.; Corradini, M.L. [Univ. of Wisconsin, Madison, WI (United States)


    The possibility of rapid physical and chemical aluminum/water interactions during a core melt accident in a noncommercial reactor (e.g., HFIR, ATR) has resulted in extensive research to determine the mechanism by which these interactions occur and propagate on an explosive time scale. These events have been reported in nuclear testing facilities, i.e., during SPERT 1D experiment, and also in aluminum casting industries. Although rapid chemical reactions between molten aluminum and water have been subject of many studies, very few reliable measurements of the extent of the chemical reactions have thus far been made. We have modified an existing 1-D shock tube facility to perform experiments in order to determine the extent of the explosive thermal/chemical interactions between molton aluminum and water by measuring important physical quantities such as the maximum dynamic pressure and the amount of the generated hydrogen. Experimental results show that transient pressures greater than 69 MPa with a rise time of less than 125 {mu}sec can occur as the result of the chemical reaction of 4.2 grams of molton aluminum (approximately 15% of the total mass of the fuel of 28 grams) at 980 C with room temperature water.

  12. Quintessence interacting dark energy from induced matter theory of gravity

    CERN Document Server

    Reyes, L M


    In the context of the induced matter theory of gravity, we investigate the possibility of deriving a 4D quintessential scenario where an interaction between dark energy and dark matter is allowed, and the dark energy component is modeled by a minimally coupled scalar field. Regarding the Ponce de Leon metric, we found that it is possible to obtain such scenario on which the energy densities of dark matter and dark energy, are both depending of the fifth extra coordinate. We obtain that the 4D induced scalar potential for the quintessence scalar field, has the same algebraic form to the one found by Zimdahl and Pavon in the context of usual 4D cosmology.

  13. Pacemaker interactions induce reentrant wave dynamics in engineered cardiac culture (United States)

    Borek, Bartłomiej; Shajahan, T. K.; Gabriels, James; Hodge, Alex; Glass, Leon; Shrier, Alvin


    Pacemaker interactions can lead to complex wave dynamics seen in certain types of cardiac arrhythmias. We use experimental and mathematical models of pacemakers in heterogeneous excitable media to investigate how pacemaker interactions can be a mechanism for wave break and reentrant wave dynamics. Embryonic chick ventricular cells are cultured invitro so as to create a dominant central pacemaker site that entrains other pacemakers in the medium. Exposure of those cultures to a potassium channel blocker, E-4031, leads to emergence of peripheral pacemakers that compete with each other and with the central pacemaker. Waves emitted by faster pacemakers break up over the slower pacemaker to form reentrant waves. Similar dynamics are observed in a modified FitzHugh-Nagumo model of heterogeneous excitable media with two distinct sites of pacemaking. These findings elucidate a mechanism of pacemaker-induced reentry in excitable media.

  14. Interactions of neuropathy inducers and potentiators/promoters with soluble esterases. (United States)

    Estévez, Jorge; Mangas, Iris; Sogorb, Miguel Ángel; Vilanova, Eugenio


    Organophosphorus compounds (OPs) cause neurotoxic disorders through interactions with well-known target esterases, such as acetylcholinesterase and neuropathy target esterase (NTE). However, the OPs can potentially interact with other esterases of unknown significance. Therefore, identifying, characterizing and elucidating the nature and functional significance of the OP-sensitive pool of esterases in the central and peripheral nervous systems need to be investigated. Kinetic models have been developed and applied by considering multi-enzymatic systems, inhibition, spontaneous reactivation, the chemical hydrolysis of the inhibitor and "ongoing inhibition" (inhibition during the substrate reaction time). These models have been applied to discriminate enzymatic components among the esterases in nerve tissues of adult chicken, this being the experimental model for delayed neuropathy and to identify different modes of interactions between OPs and soluble brain esterases. The covalent interaction with the substrate catalytic site has been demonstrated by time-progressive inhibition during ongoing inhibition. The interaction of sequential exposure to an esterase inhibitor has been tested in brain soluble fraction where exposure to one inhibitor at a non inhibitory concentration has been seen to modify sensitivity to further exposure to others. The effect has been suggested to be caused by interaction with sites other than the inhibition site at the substrate catalytic site. This kind of interaction among esterase inhibitors should be considered to study the potentiation/promotion phenomenon, which is observed when some esterase inhibitors enhance the severity of the OP induced neuropathy if they are dosed after a non neuropathic low dose of a neuropathy inducer.

  15. On the Use of Interactive Texts in Undergraduate Chemical Reaction Engineering Courses: A Pedagogical Experience (United States)

    Asensio, Daniela A.; Barassi, Francisca J.; Zambon, Mariana T.; Mazza, Germán D.


    This paper describes the results of a pedagogical experience carried out at the University of Comahue, Argentina, with an interactive text (IT) concerning Homogeneous Chemical Reactors Analysis. The IT was built on the frame of the "Mathematica" software with the aim of providing students with a robust computational tool. Students'…

  16. Phthalic Acid Chemical Probes Synthesized for Protein-Protein Interaction Analysis

    Directory of Open Access Journals (Sweden)

    Chin-Jen Wu


    Full Text Available Plasticizers are additives that are used to increase the flexibility of plastic during manufacturing. However, in injection molding processes, plasticizers cannot be generated with monomers because they can peel off from the plastics into the surrounding environment, water, or food, or become attached to skin. Among the various plasticizers that are used, 1,2-benzenedicarboxylic acid (phthalic acid is a typical precursor to generate phthalates. In addition, phthalic acid is a metabolite of diethylhexyl phthalate (DEHP. According to Gene_Ontology gene/protein database, phthalates can cause genital diseases, cardiotoxicity, hepatotoxicity, nephrotoxicity, etc. In this study, a silanized linker (3-aminopropyl triethoxyslane, APTES was deposited on silicon dioxides (SiO2 particles and phthalate chemical probes were manufactured from phthalic acid and APTES–SiO2. These probes could be used for detecting proteins that targeted phthalic acid and for protein-protein interactions. The phthalic acid chemical probes we produced were incubated with epithelioid cell lysates of normal rat kidney (NRK-52E cells to detect the interactions between phthalic acid and NRK-52E extracted proteins. These chemical probes interacted with a number of chaperones such as protein disulfide-isomerase A6, heat shock proteins, and Serpin H1. Ingenuity Pathways Analysis (IPA software showed that these chemical probes were a practical technique for protein-protein interaction analysis.

  17. Analysis of thermal-chemical interactions at the ceramic mould – molten nickel alloy interface

    Directory of Open Access Journals (Sweden)

    J. Śleziona


    Full Text Available A model of thermal-chemical interactions at the ceramic mould – molten nickel alloy interface was described. Studies were carried out on mould coated with a layer of modifier based on zirconium silicate and cobalt aluminate. The thermodynamic calculations indicated thepossibility of chemical reactions taking place between the chemically active nickel alloy constituents (Al, Ti, Hf, Ta and Nb andcomponents of the modifying coating. The result of such interactions is possible formation on the surface of mould and casting of “newcompounds” which can be the source of casting defects, like burns-on, pitting, etc., the fact proved by extensive X-ray microanalysis. Inaddition, the possibility of crack formation on mould surface and of the molten metal penetration into thus formed crevices was observed.

  18. Chemical Interactions and Their Role in the Microphase Separation of Block Copolymer Thin Films

    Directory of Open Access Journals (Sweden)

    Richard A. Farrell


    Full Text Available The thermodynamics of self-assembling systems are discussed in terms of the chemical interactions and the intermolecular forces between species. It is clear that there are both theoretical and practical limitations on the dimensions and the structural regularity of these systems. These considerations are made with reference to the microphase separation that occurs in block copolymer (BCP systems. BCP systems self-assemble via a thermodynamic driven process where chemical dis-affinity between the blocks driving them part is balanced by a restorative force deriving from the chemical bond between the blocks. These systems are attracting much interest because of their possible role in nanoelectronic fabrication. This form of self-assembly can obtain highly regular nanopatterns in certain circumstances where the orientation and alignment of chemically distinct blocks can be guided through molecular interactions between the polymer and the surrounding interfaces. However, for this to be possible, great care must be taken to properly engineer the interactions between the surfaces and the polymer blocks. The optimum methods of structure directing are chemical pre-patterning (defining regions on the substrate of different chemistry and graphoepitaxy (topographical alignment but both centre on generating alignment through favourable chemical interactions. As in all self-assembling systems, the problems of defect formation must be considered and the origin of defects in these systems is explored. It is argued that in these nanostructures equilibrium defects are relatively few and largely originate from kinetic effects arising during film growth. Many defects also arise from the confinement of the systems when they are ‘directed’ by topography. The potential applications of these materials in electronics are discussed.

  19. Chemical interactions and their role in the microphase separation of block copolymer thin films. (United States)

    Farrell, Richard A; Fitzgerald, Thomas G; Borah, Dipu; Holmes, Justin D; Morris, Michael A


    The thermodynamics of self-assembling systems are discussed in terms of the chemical interactions and the intermolecular forces between species. It is clear that there are both theoretical and practical limitations on the dimensions and the structural regularity of these systems. These considerations are made with reference to the microphase separation that occurs in block copolymer (BCP) systems. BCP systems self-assemble via a thermodynamic driven process where chemical dis-affinity between the blocks driving them part is balanced by a restorative force deriving from the chemical bond between the blocks. These systems are attracting much interest because of their possible role in nanoelectronic fabrication. This form of self-assembly can obtain highly regular nanopatterns in certain circumstances where the orientation and alignment of chemically distinct blocks can be guided through molecular interactions between the polymer and the surrounding interfaces. However, for this to be possible, great care must be taken to properly engineer the interactions between the surfaces and the polymer blocks. The optimum methods of structure directing are chemical pre-patterning (defining regions on the substrate of different chemistry) and graphoepitaxy (topographical alignment) but both centre on generating alignment through favourable chemical interactions. As in all self-assembling systems, the problems of defect formation must be considered and the origin of defects in these systems is explored. It is argued that in these nanostructures equilibrium defects are relatively few and largely originate from kinetic effects arising during film growth. Many defects also arise from the confinement of the systems when they are 'directed' by topography. The potential applications of these materials in electronics are discussed.

  20. Induced electric fields and plasmonic interactions between a metallic nanotube and a thin metallic film

    Institute of Scientific and Technical Information of China (English)


    We have numerically simulated the induced electric fields and the plasmonic interactions of a metallic nanotube near a thin metallic film. Our study shows that the energies and intensities of the plasmon resonances depend strongly on the aspect ratio (the ratio of the inner to outer radius) of the nanotube as well as the separation between the center of the nanotube and the upper surface of the metallic film and the thickness of the film. The enhancement of the induced electric field of this system reaches as high as 10 4 orders of magnitude and its field distribution is characterized by waveguide-mode resonance. The report proposes that these phenomena can be applied to designing surface enhanced spectroscopies such as surface enhanced Raman spectroscopy for efficient chemical and biological sensing.

  1. Impact of fluid-rock chemical interactions on tracer transport in fractured rocks. (United States)

    Mukhopadhyay, Sumit; Liu, H-H; Spycher, N; Kennedy, B M


    In this paper, we investigate the impact of chemical interactions, in the form of mineral precipitation and dissolution reactions, on tracer transport in fractured rocks. When a tracer is introduced in fractured rocks, it moves through the fracture primarily by advection and it also enters the stagnant water of the surrounding rock matrix through diffusion. Inside the porous rock matrix, the tracer chemically interacts with the solid materials of the rock, where it can precipitate depending on the local equilibrium conditions. Alternatively, it can be dissolved from the solid phase of the rock matrix into the matrix pore water, diffuse into the flowing fluids of the fracture and is advected out of it. We show that such chemical interactions between the fluid and solid phases have significant impact on tracer transport in fractured rocks. We invoke the dual-porosity conceptualization to represent the fractured rocks and develop a semi-analytical solution to describe the transient transport of tracers in interacting fluid-rock systems. To test the accuracy and stability of the semi-analytical solution, we compare it with simulation results obtained with the TOUGHREACT simulator. We observe that, in a chemically interacting system, the tracer breakthrough curve exhibits a pseudo-steady state, where the tracer concentration remains more or less constant over a finite period of time. Such a pseudo-steady condition is not observed in a non-reactive fluid-rock system. We show that the duration of the pseudo-state depends on the physical and chemical parameters of the system, and can be exploited to extract information about the fractured rock system, such as the fracture spacing and fracture-matrix interface area.

  2. Diversity-oriented synthetic strategy for developing a chemical modulator of protein-protein interaction (United States)

    Kim, Jonghoon; Jung, Jinjoo; Koo, Jaeyoung; Cho, Wansang; Lee, Won Seok; Kim, Chanwoo; Park, Wonwoo; Park, Seung Bum


    Diversity-oriented synthesis (DOS) can provide a collection of diverse and complex drug-like small molecules, which is critical in the development of new chemical probes for biological research of undruggable targets. However, the design and synthesis of small-molecule libraries with improved biological relevance as well as maximized molecular diversity represent a key challenge. Herein, we employ functional group-pairing strategy for the DOS of a chemical library containing privileged substructures, pyrimidodiazepine or pyrimidine moieties, as chemical navigators towards unexplored bioactive chemical space. To validate the utility of this DOS library, we identify a new small-molecule inhibitor of leucyl-tRNA synthetase-RagD protein-protein interaction, which regulates the amino acid-dependent activation of mechanistic target of rapamycin complex 1 signalling pathway. This work highlights that privileged substructure-based DOS strategy can be a powerful research tool for the construction of drug-like compounds to address challenging biological targets.

  3. An insight into chemical kinetics and turbulence-chemistry interaction modeling in flameless combustion

    Directory of Open Access Journals (Sweden)

    Amir Azimi, Javad Aminian


    Full Text Available Computational Fluid Dynamics (CFD study of flameless combustion condition is carried out by solving the Reynolds-Averaged Navier-Stokes (RANS equations in the open-source CFD package of OpenFOAM 2.1.0. Particular attention is devoted to the comparison of three global and detailed chemical mechanisms using the Partially Stirred Reactor (PaSR combustion model for the turbulence-chemistry interaction treatment. The OpenFOAM simulations are assessed against previously published CFD results using the Eddy Dissipation Concept (EDC combustion model as well as the experimental data available in the literature. Results show that global chemical mechanisms provide acceptable predictions of temperature and major species fields in flameless mode with much lower computational costs comparing with the detailed chemical mechanisms. However, incorporation of detailed chemical mechanisms with proper combustion models is crucial to account for finite-rate chemistry effects and accurately predict net production of minor species.

  4. Chlorine Dioxide Induced Multiple Chemical Sensitivity: MMPI Validity Problems. (United States)

    Tentoni, Stuart C.

    This paper discusses Minnesota Multiphasic Personality Inventory (MMPI) data obtained from individuals exposed to chlorine dioxide in the workplace who developed Multiple Chemical Sensitivity Syndrome. The paper explores current research on chlorine dioxide exposed persons who were misdiagnosed on the basis of MMPI interpretations. Difficulties…

  5. Cubic-interaction-induced deformations of higher-spin symmetries

    CERN Document Server

    Joung, Euihun


    The deformations of higher-spin symmetries induced by cubic interactions of symmetric massless bosonic fields are analyzed within the metric-like formalism. Our analysis amends the existing classification according to gauge-algebra deformations taking into account also gauge-transformation deformations. In particular, we identify a class of couplings which leave the gauge algebra Abelian but deform one (out of three) gauge transformation, and another class of couplings which deform all three gauge transformations in (A)dS but only two in the flat-space limit. The former class is related to higher-spin algebra multiplets (representations of the global algebra) together with the massless-massive-massive couplings, which we also briefly discuss. The latter class is what makes (A)dS a distinguished background for higher-spin interactions and includes in particular the gravitational interactions of higher-spin fields, retrospectively accounting for the Fradkin-Vasiliev solution to the Aragon-Deser problem. We also...

  6. Galvano-rotational effect induced by electroweak interactions in pulsars

    Energy Technology Data Exchange (ETDEWEB)

    Dvornikov, Maxim [Institute of Physics, University of São Paulo, CP 66318, CEP 05314-970 São Paulo, SP (Brazil); Pushkov Institute of Terrestrial Magnetism, Ionosphere and Radiowave Propagation (IZMIRAN), 142190 Troitsk, Moscow (Russian Federation); Physics Faculty, National Research Tomsk State University, 36 Lenin Ave., 634050 Tomsk (Russian Federation)


    We study electroweakly interacting particles in rotating matter. The existence of the electric current along the axis of the matter rotation is predicted in this system. This new galvano-rotational effect is caused by the parity violating interaction between massless charged particles in the rotating matter. We start with the exact solution of the Dirac equation for a fermion involved in the electroweak interaction in the rotating frame. This equation includes the noninertial effects. Then, using the obtained solution, we derive the induced electric current which turns out to flow along the rotation axis. We study the possibility of the appearance of the galvano-rotational effect in dense matter of compact astrophysical objects. The particular example of neutron and hypothetical quark stars is discussed. It is shown that, using this effect, one can expect the generation of toroidal magnetic fields comparable with poloidal ones in old millisecond pulsars. We also briefly discuss the generation of the magnetic helicity in these stars. Finally we analyze the possibility to apply the galvano-rotational effect for the description of the asymmetric neutrino emission from a neutron star to explain pulsars kicks.

  7. You are what you eat: diet-induced chemical crypsis in a coral-feeding reef fish. (United States)

    Brooker, Rohan M; Munday, Philip L; Chivers, Douglas P; Jones, Geoffrey P


    The vast majority of research into the mechanisms of camouflage has focused on forms that confound visual perception. However, many organisms primarily interact with their surroundings using chemosensory systems and may have evolved mechanisms to 'blend in' with chemical components of their habitat. One potential mechanism is 'chemical crypsis' via the sequestration of dietary elements, causing a consumer's odour to chemically match that of its prey. Here, we test the potential for chemical crypsis in the coral-feeding filefish, Oxymonacanthus longirostris, by examining olfactory discrimination in obligate coral-dwelling crabs and a predatory cod. The crabs, which inhabit the corals consumed by O. longirostris, were used as a bioassay to determine the effect of coral diet on fish odour. Crabs preferred the odour of filefish fed their preferred coral over the odour of filefish fed a non-preferred coral, suggesting coral-specific dietary elements that influence odour are sequestered. Crabs also exhibited a similar preference for the odour of filefish fed their preferred coral and odour directly from that coral, suggesting a close chemical match. In behavioural trials, predatory cod were less attracted to filefish odour when presented alongside the coral it had been fed on, suggesting diet can reduce detectability. This is, we believe, the first evidence of diet-induced chemical crypsis in a vertebrate.

  8. Chemical interaction of Ce-Fe mixed oxides for methane selective oxidation

    Institute of Scientific and Technical Information of China (English)

    祝星; 杜云鹏; 王华; 魏永刚; 李孔斋; 孙令玥


    Chemical interaction of Ce-Fe mixed oxides was investigated in methane selective oxidation via methane temperature pro-grammed reduction and methane isothermal reaction tests over Ce-Fe oxygen carriers. In methane temperature programmed reduction test, Ce-Fe oxide behaved complete oxidation at the lower temperature and selective oxidation at higher temperatures. Ce-Fe mixed oxides with the Fe content in the range of 0.1-0.5 was able to produce syngas with high selectivity in high-temperature range (800-900 °C), and a higher Fe amount over 0.5 seemed to depress the CO formation. In isothermal reaction, complete oxidation oc-curred at beginning following with selective oxidation later. Ce1-xFexO2-δ oxygen carriers (x≤0.5) were proved to be suitable for the selective oxidation of methane. Ce-Fe mixed oxides had the well-pleasing reducibility with high oxygen releasing rate and CO selec-tivity due to the interaction between Ce and Fe species. Strong chemical interaction of Ce-Fe mixed oxides originated from both Fe* activated CeO2 and Ce3+ activated iron oxides (FeOm), and those chemical interaction greatly enhanced the oxygen mobility and se-lectivity.

  9. Do induced responses mediate the ecological interactions between the specialist herbivores and phytopathogens of an alpine plant?

    Directory of Open Access Journals (Sweden)

    Gregory Röder

    Full Text Available Plants are not passive victims of the myriad attackers that rely on them for nutrition. They have a suite of physical and chemical defences, and are even able to take advantage of the enemies of their enemies. These strategies are often only deployed upon attack, so may lead to indirect interactions between herbivores and phytopathogens. In this study we test for induced responses in wild populations of an alpine plant (Adenostyles alliariae that possesses constitutive chemical defence (pyrrolizidine alkaloids and specialist natural enemies (two species of leaf beetle, Oreina elongata and Oreina cacaliae, and the phytopathogenic rust Uromyces cacaliae. Plants were induced in the field using chemical elicitors of the jasmonic acid (JA and salicylic acid (SA pathways and monitored for one month under natural conditions. There was evidence for induced resistance, with lower probability and later incidence of attack by beetles in JA-induced plants and of rust infection in SA-induced plants. We also demonstrate ecological cross-effects, with reduced fungal attack following JA-induction, and a cost of SA-induction arising from increased beetle attack. As a result, there is the potential for negative indirect effects of the beetles on the rust, while in the field the positive indirect effect of the rust on the beetles appears to be over-ridden by direct effects on plant nutritional quality. Such interactions resulting from induced susceptibility and resistance must be considered if we are to exploit plant defences for crop protection using hormone elicitors or constitutive expression. More generally, the fact that induced defences are even found in species that possess constitutively-expressed chemical defence suggests that they may be ubiquitous in higher plants.

  10. Organic semiconductor/gold interface interactions: from physisorption on planar surfaces to chemical reactions with metal nanoparticles. (United States)

    Ligorio, Giovanni; Nardi, Marco Vittorio; Christodoulou, Christos; Koch, Norbert


    The interaction of gold nanoparticles (AuNPs) with prototypical organic semiconductors used in optoelectronics, namely, tris(8-hydroxyquinoline)aluminium (Alq3 ) and 4,4-bis[N-(1-naphthyl)-N-phenylamino]diphenyl (α-NPD), is investigated in situ by X-ray photoelectron spectroscopy (XPS). These AuNPs-on-molecule experiments are compared with the reversed molecule-on-Au cases. The molecules-on-Au systems show only weak interactions, and the evolution of the XP spectra is dominated by final-state effects. In contrast, in the AuNPs-on-molecules cases, both initial-state effects and final-state effects occur. Spectral features arising for both molecules and metal indicate charge transfer and the formation of organometallic complexes (initial-state effects). The energy shift in the metal emission underlines the size-induced nanometric nature of the molecule/Au interaction (final-state effects). Consequently, the chemical interaction between metals and organic semiconductors likely depends strongly on the deposition sequence in general.

  11. Feeder cells support the culture of induced pluripotent stem cells even after chemical fixation.

    Directory of Open Access Journals (Sweden)

    Xiao-Shan Yue

    Full Text Available Chemically fixed mouse embryonic fibroblasts (MEFs, instead of live feeder cells, were applied to the maintenance of mouse induced pluripotent stem (miPS cells. Formaldehyde and glutaraldehyde were used for chemical fixation. The chemically fixed MEF feeders maintained the pluripotency of miPS cells, as well as their undifferentiated state. Furthermore, the chemically fixed MEF feeders were reused several times without affecting their functions. These results indicate that chemical fixation can be applied to modify biological feeders chemically, without losing their original functions. Chemically fixed MEF feeders will be applicable to other stem cell cultures as a reusable extracellular matrix candidate that can be preserved on a long-term basis.

  12. Hazard classification of chemicals inducing haemolytic anaemia: An EU regulatory perspective.

    NARCIS (Netherlands)

    Muller, Andre; Jacobsen, Helene; Healy, Edel; McMickan, Sinead; Istace, Fréderique; Blaude, Marie-Noëlle; Howden, Peter; Fleig, Helmut; Schulte, Agnes


    Haemolytic anaemia is often induced following prolonged exposure to chemical substances. Currently, under EU Council Directive 67/548/EEC, substances which induce such effects are classified as dangerous and assigned the risk phrase R48 'Danger of serious damage to health by prolonged exposure.' Whi

  13. Hazard classification of chemicals inducing haemolytic anaemia: An EU regulatory perspective

    DEFF Research Database (Denmark)

    Muller, A.; Jacobsen, Helene; Healy, E.


    Haemolytic anaemia is often induced following prolonged exposure to chemical substances. Currently, under EU Council Directive 67/548/EEC, substances which induce such effects are classified as dangerous and assigned the risk phrase R48 'Danger of serious damage to health by prolonged exposure...

  14. Nucleon-nucleon interaction with one-pion exchange and instanton-induced interactions (United States)

    Vanamali, C. S.; Kumar, K. B. Vijaya


    Singlet (S10) and triplet (S31) nucleon-nucleon potentials are obtained in the framework of the SU(2) nonrelativistic quark model using the resonating-group method in the Born-Oppenheimer approximation. The full Hamiltonian used in the investigation includes the kinetic energy, two-body confinement potential, one-gluon-exchange potential (OGEP), one-pion exchange potential (OPEP), and instanton induced interaction (III), which includes the effect of quark exchange between the nucleons. The contribution of the OGEP, III, and OPEP to the nucleon-nucleon adiabatic potential is discussed.


    Directory of Open Access Journals (Sweden)

    L. Tania


    Full Text Available This research aimed to develop an interactive e-book based representations of chemistry; describes the characteristics of the interactive e-book developed; the teachers responses in content suitability with curriculum and graphics aspects; and student responses in readibility aspects. The method used was research and development. The characteristics of interactive e-book: it was developed referring to the core competencies (KI and basic competence (KD in the curriculum 2013, allowed active interaction between students and e-book, completed with pictures, animations or videos in three levels of the chemical representation. Teachers’ responses to the content suitability and graphic aspects were very good with the percentage of each 98.46% and 97.5%. The students’ responses in readibility aspects was very good with percentage of 88.5%.

  16. Noise-induced multistability in chemical systems: Discrete versus continuum modeling. (United States)

    Duncan, Andrew; Liao, Shuohao; Vejchodský, Tomáš; Erban, Radek; Grima, Ramon


    The noisy dynamics of chemical systems is commonly studied using either the chemical master equation (CME) or the chemical Fokker-Planck equation (CFPE). The latter is a continuum approximation of the discrete CME approach. It has recently been shown that for a particular system, the CFPE captures noise-induced multistability predicted by the CME. This phenomenon involves the CME's marginal probability distribution changing from unimodal to multimodal as the system size decreases below a critical value. We here show that the CFPE does not always capture noise-induced multistability. In particular we find simple chemical systems for which the CME predicts noise-induced multistability, whereas the CFPE predicts monostability for all system sizes.

  17. Klotho Ameliorates Chemically Induced Endoplasmic Reticulum (ER Stress Signaling

    Directory of Open Access Journals (Sweden)

    Srijita Banerjee


    Full Text Available Background: Both endoplasmic reticulum (ER stress, a fundamental cell response associated with stress-initiated unfolded protein response (UPR, and loss of Klotho, an anti-aging hormone linked to NF-κB-induced inflammation, occur in chronic metabolic diseases such as obesity and type 2 diabetes. We investigated if the loss of Klotho is causally linked to increased ER stress. Methods: We treated human renal epithelial HK-2, alveolar epithelial A549, HEK293, and SH-SH-SY5Y neuroblastoma cells with ER stress-inducing agents, thapsigargin and/or tunicamycin. Effects of overexpression or siRNA-mediated knockdown of Klotho on UPR signaling was investigated by immunoblotting and Real-time PCR. Results: Elevated Klotho levels in HK-2 cells decreased expression of ER stress markers phospho-IRE1, XBP-1s, BiP, CHOP, pJNK, and phospho-p38, all of which were elevated in response to tunicamycin and/or thapsigargin. Similar results were observed using A549 cells for XBP-1s, BiP, and CHOP in response to thapsigargin. Conversely, knockdown of Klotho in HEK 293 cells using siRNA caused further thapsigargin-induced increases in pIRE-1, XBP-1s, and BiP. Klotho overexpression in A549 cells blocked thapsigargin-induced caspase and PARP cleavage and improved cell viability. Conclusion: Our data indicate that Klotho has an important role in regulating ER stress and that loss of Klotho is causally linked to ER stress-induced apoptosis.

  18. Tenofovir induced Fanconi syndrome: A possible pharmacokinetic interaction

    Directory of Open Access Journals (Sweden)

    Jigar Kapadia


    Full Text Available Tenofovir was introduced as a second line drug for the treatment of human immunodeficiency virus (HIV infection in India in December 2009. Although rare, renal toxicity is a recognized adverse drug reaction (ADR of this drug, especially when administered with boosted lopinavir-ritonavir. In this case, an HIV positive patient receiving tenofovir based antiretroviral therapy (ART for last 1 year developed albuminuria, glycosuria and hypophosphatemia. Renal function tests and random blood sugar were within normal limits. He was diagnosed as a case of tenofovir induced Fanconi syndrome. Tenofovir was discontinued and patient was prescribed an alternate regimen. Five months later clinical symptoms and renal functions returned to normal. A pharmacokinetic interaction between tenofovir and ritonavir may have resulted in the toxicity. A periodic monitoring of renal functions is desirable in patients on tenofovir based ART.

  19. Induced pseudoscalar coupling of the proton weak interaction

    CERN Document Server

    Gorringe, T P; Gorringe, Tim; Fearing, Harold W.


    The induced pseudoscalar coupling $g_p$ is the least well known of the weak coupling constants of the proton's charged--current interaction. Its size is dictated by chiral symmetry arguments, and its measurement represents an important test of quantum chromodynamics at low energies. During the past decade a large body of new data relevant to the coupling $g_p$ has been accumulated. This data includes measurements of radiative and non radiative muon capture on targets ranging from hydrogen and few--nucleon systems to complex nuclei. Herein the authors review the theoretical underpinnings of $g_p$, the experimental studies of $g_p$, and the procedures and uncertainties in extracting the coupling from data. Current puzzles are highlighted and future opportunities are discussed.

  20. The role of chemical interactions between thorium, cerium, and lanthanum in lymphocyte toxicity. (United States)

    Oliveira, Monica S; Duarte, Isabelle M; Paiva, Amanda V; Yunes, Samira N; Almeida, Carlos E; Mattos, Rita C; Sarcinelli, Paula N


    Thorium, cerium, and lanthanum are metals present in several types of minerals, the most common of which is monazite. Cerium and lanthanum are elements in the lanthanides series. Thorium, an actinide metal, is a hazardous element due to its radioactive characteristics. There is a lack of information describing the possible chemical interactions among these elements and the effects they may have on humans. Toxicological analyses were performed using cell viability, cell death, and DNA damage assays. Chemical interactions were evaluated based on the Loewe additivity model. The results indicate that thorium and cerium individually have no toxic effects on lymphocytes. However, thorium associated with lanthanum increases the toxicity of this element, thereby reducing the viability of lymphocytes at low concentrations of metals in the mixture.

  1. Is there a chemical interaction between calcium phosphates and organic compounds in the organic/inorganic composites?

    Energy Technology Data Exchange (ETDEWEB)

    Dorozhkin, S.V. [Research Inst. of Fertilisers, Moscow (Russian Federation)


    Solid composites of three biologically relevant calcium phosphates and hydroxypropylmethylcellulose (HPMC) were prepared at temperatures of 121 C. Properties of the composites obtained were studied by FTIR, X-ray diffraction, and SEM techniques. Special attention was devoted to seeking of a possible chemical interaction between the calcium phosphates and HPMC. No chemical interaction was found. Thus, HPMC was proven to have no influence on the chemical properties of calcium phosphates. (orig.)

  2. Quantitative Chemical-Genetic Interaction Map Connects Gene Alterations to Drug Responses | Office of Cancer Genomics (United States)

    In a recent Cancer Discovery report, CTD2 researchers at the University of California in San Francisco developed a new quantitative chemical-genetic interaction mapping approach to evaluate drug sensitivity or resistance in isogenic cell lines. Performing a high-throughput screen with isogenic cell lines allowed the researchers to explore the impact of a panel of emerging and established drugs on cells overexpressing a single cancer-associated gene in isolation.

  3. Chemical signals might mediate interactions between females and juveniles of Latrodectus geometricus (Araneae: Theridiidae). (United States)

    Guimarães, Ingrid de Carvalho; Cardoso, Claudia Andrea Lima; Lima, Sandro Marcio; Andrade, Luis Humberto da Cunha; Antonialli Junior, William Fernnando


    Studies related to communication on spiders show that, as in other invertebrates, the interactions between conspecifics are also made through chemical signals. Therefore, in order to assess whether the composition of cuticular compounds might be involved in interactions that occur during the days after the emergence of juveniles in Latrodectus geometricus, we conducted behavioral and cuticular chemical profiles analysis of females and juveniles of different ages. The results show that females, regardless of their reproductive state, tolerate juveniles of other females with up to 40 days post-emergence and attack juveniles of 80 days post-emergence. Cuticlar chemical analysis shows that while the profile of juveniles is similar to adult's profile, they can remain in the web without being confused with threat or prey. Also, cuticular chemical profiles vary between different populations probably due to genetic and environmental differences or similarities between them. Finally, females in incubation period are able to detect the presence of eggs within any egg sac, but cannot distinguish egg sacs produced by conspecifics from the ones they had produced.

  4. Terpenes tell different tales at different scales: glimpses into the Chemical Ecology of conifer - bark beetle - microbial interactions. (United States)

    Raffa, Kenneth F


    Chemical signaling mediates nearly all aspects of species interactions. Our knowledge of these signals has progressed dramatically, and now includes good characterizations of the bioactivities, modes of action, biosynthesis, and genetic programming of numerous compounds affecting a wide range of species. A major challenge now is to integrate this information so as to better understand actual selective pressures under natural conditions, make meaningful predictions about how organisms and ecosystems will respond to a changing environment, and provide useful guidance to managers who must contend with difficult trade-offs among competing socioeconomic values. One approach is to place stronger emphasis on cross-scale interactions, an understanding of which can help us better connect pattern with process, and improve our ability to make mechanistically grounded predictions over large areas and time frames. The opportunity to achieve such progress has been heightened by the rapid development of new scientific and technological tools. There are significant difficulties, however: Attempts to extend arrays of lower-scale processes into higher scale functioning can generate overly diffuse patterns. Conversely, attempts to infer process from pattern can miss critically important lower-scale drivers in systems where their biological and statistical significance is negated after critical thresholds are breached. Chemical signaling in bark beetle - conifer interactions has been explored for several decades, including by the two pioneers after whom this award is named. The strong knowledge base developed by many researchers, the importance of bark beetles in ecosystem functioning, and the socioeconomic challenges they pose, establish these insects as an ideal model for studying chemical signaling within a cross-scale context. This report describes our recent work at three levels of scale: interactions of bacteria with host plant compounds and symbiotic fungi (tree level

  5. Ionizing radiation induces heritable disruption of epithelial cell interactions (United States)

    Park, Catherine C.; Henshall-Powell, Rhonda L.; Erickson, Anna C.; Talhouk, Rabih; Parvin, Bahram; Bissell, Mina J.; Barcellos-Hoff, Mary Helen; Chatterjee, A. (Principal Investigator)


    Ionizing radiation (IR) is a known human breast carcinogen. Although the mutagenic capacity of IR is widely acknowledged as the basis for its action as a carcinogen, we and others have shown that IR can also induce growth factors and extracellular matrix remodeling. As a consequence, we have proposed that an additional factor contributing to IR carcinogenesis is the potential disruption of critical constraints that are imposed by normal cell interactions. To test this hypothesis, we asked whether IR affected the ability of nonmalignant human mammary epithelial cells (HMEC) to undergo tissue-specific morphogenesis in culture by using confocal microscopy and imaging bioinformatics. We found that irradiated single HMEC gave rise to colonies exhibiting decreased localization of E-cadherin, beta-catenin, and connexin-43, proteins necessary for the establishment of polarity and communication. Severely compromised acinar organization was manifested by the majority of irradiated HMEC progeny as quantified by image analysis. Disrupted cell-cell communication, aberrant cell-extracellular matrix interactions, and loss of tissue-specific architecture observed in the daughters of irradiated HMEC are characteristic of neoplastic progression. These data point to a heritable, nonmutational mechanism whereby IR compromises cell polarity and multicellular organization.

  6. Solid-solid transitions induced by repulsive interactions revisited (United States)

    Navascués, G.; Velasco, E.; Mederos, L.


    We revisit a problem already studied 15 years ago by us in collaboration with Stell and Hemmer: the isostructural solid-solid transitions induced by repulsive particle interactions exhibited by classical systems interacting via the Stell-Hemmer potentials. The full phase diagram in the crystal region is obtained by applying a perturbation theory for classical solids used during our collaboration with Stell. Also, the performance of such a theory is now tested by comparing the perturbative phase diagram with that obtained from computer simulations. The latter was calculated using a recently refined method to obtain the free-energy of crystals by means of Monte Carlo simulations. The perturbation theory captures the correct topology and correctly identifies the stable, fcc and bcc, phases. In addition, the theory predicts the occurrence of special points: a point where the two stable structures coexist at the same density, and two critical points terminating the corresponding isostructural phase transitions for fcc and bcc phases. The location of some of these features in the phase diagram is predicted almost quantitatively. However, phase boundaries involving the non-compact bcc phase are much less accurate, a problem that can be traced to the poor representation used for the bcc phase of the reference, hard-sphere, system.

  7. Exploring site-specific chemical interactions at surfaces: a case study on highly ordered pyrolytic graphite (United States)

    Dagdeviren, Omur E.; Götzen, Jan; Altman, Eric I.; Schwarz, Udo D.


    A material’s ability to interact with approaching matter is governed by the structural and chemical nature of its surfaces. Tailoring surfaces to meet specific needs requires developing an understanding of the underlying fundamental principles that determine a surface’s reactivity. A particularly insightful case occurs when the surface site exhibiting the strongest attraction changes with distance. To study this issue, combined noncontact atomic force microscopy and scanning tunneling microscopy experiments have been carried out, where the evolution of the local chemical interaction with distance leads to a contrast reversal in the force channel. Using highly ordered pyrolytic graphite surfaces and metallic probe tips as a model system, we find that at larger tip-sample distances, carbon atoms exhibit stronger attractions than hollow sites while upon further approach, hollow sites become energetically more favorable. For the tunneling current that is recorded at large tip-sample separations during acquisition of a constant-force image, the contrast is dominated by the changes in tip-sample distance required to hold the force constant (‘cross-talk’) at smaller separations the contrast turns into a convolution of this cross-talk and the local density of states. Analysis shows that the basic factors influencing the force channel contrast reversal are locally varying decay lengths and an onset of repulsive forces that occurs for distinct surface sites at different tip-sample distances. These findings highlight the importance of tip-sample distance when comparing the relative strength of site-specific chemical interactions.

  8. Interleukin 19 reduces inflammation in chemically induced experimental colitis. (United States)

    Matsuo, Yukiko; Azuma, Yasu-Taka; Kuwamura, Mitsuru; Kuramoto, Nobuyuki; Nishiyama, Kazuhiro; Yoshida, Natsuho; Ikeda, Yoshihito; Fujimoto, Yasuyuki; Nakajima, Hidemitsu; Takeuchi, Tadayoshi


    Inflammatory bowel disease results from chronic dysregulation of the mucosal immune system and aberrant activation of both the innate and adaptive immune responses. Interleukin (IL)-19, a member of the IL-10 family, functions as an anti-inflammatory cytokine. Here, we investigated the contribution of IL-19 to intestinal inflammation in a model of T cell-mediated colitis in mice. Inflammatory responses in IL-19-deficient mice were assessed using the 2,4,6-trinitrobenzene sulfonic acid (TNBS) model of acute colitis. IL-19 deficiency aggravated TNBS-induced colitis and compromised intestinal recovery in mice. Additionally, the exacerbation of TNBS-induced colonic inflammation following genetic ablation of IL-19 was accompanied by increased production of interferon-gamma, IL-12 (p40), IL-17, IL-22, and IL-33, and decreased production of IL-4. Moreover, the exacerbation of colitis following IL-19 knockout was also accompanied by increased production of CXCL1, G-CSF and CCL5. Using this model of induced colitis, our results revealed the immunopathological relevance of IL-19 as an anti-inflammatory cytokine in intestinal inflammation in mice.

  9. Caspase-2 deficiency accelerates chemically induced liver cancer in mice. (United States)

    Shalini, S; Nikolic, A; Wilson, C H; Puccini, J; Sladojevic, N; Finnie, J; Dorstyn, L; Kumar, S


    Aberrant cell death/survival has a critical role in the development of hepatocellular carcinoma (HCC). Caspase-2, a cell death protease, limits oxidative stress and chromosomal instability. To study its role in reactive oxygen species (ROS) and DNA damage-induced liver cancer, we assessed diethylnitrosamine (DEN)-mediated tumour development in caspase-2-deficient (Casp2(-/-)) mice. Following DEN injection in young animals, tumour development was monitored for 10 months. We found that DEN-treated Casp2(-/-) mice have dramatically elevated tumour burden and accelerated tumour progression with increased incidence of HCC, accompanied by higher oxidative damage and inflammation. Furthermore, following acute DEN injection, liver injury, DNA damage, inflammatory cytokine release and hepatocyte proliferation were enhanced in mice lacking caspase-2. Our study demonstrates for the first time that caspase-2 limits the progression of tumourigenesis induced by an ROS producing and DNA damaging reagent. Our findings suggest that after initial DEN-induced DNA damage, caspase-2 may remove aberrant cells to limit liver damage and disease progression. We propose that Casp2(-/-) mice, which are more susceptible to genomic instability, are limited in their ability to respond to DNA damage and thus carry more damaged cells resulting in accelerated tumourigenesis.

  10. Silicon Nitride Bioceramics Induce Chemically Driven Lysis in Porphyromonas gingivalis. (United States)

    Pezzotti, Giuseppe; Bock, Ryan M; McEntire, Bryan J; Jones, Erin; Boffelli, Marco; Zhu, Wenliang; Baggio, Greta; Boschetto, Francesco; Puppulin, Leonardo; Adachi, Tetsuya; Yamamoto, Toshiro; Kanamura, Narisato; Marunaka, Yoshinori; Bal, B Sonny


    Organisms of Gram-negative phylum bacteroidetes, Porphyromonas gingivalis, underwent lysis on polished surfaces of silicon nitride (Si3N4) bioceramics. The antibacterial activity of Si3N4 was mainly the result of chemically driven principles. The lytic activity, although not osmotic in nature, was related to the peculiar pH-dependent surface chemistry of Si3N4. A buffering effect via the formation of ammonium ions (NH4(+)) (and their modifications) was experimentally observed by pH microscopy. Lysis was confirmed by conventional fluorescence spectroscopy, and the bacteria's metabolism was traced with the aid of in situ Raman microprobe spectroscopy. This latter technique revealed the formation of peroxynitrite within the bacterium itself. Degradation of the bacteria's nucleic acid, drastic reduction in phenilalanine, and reduction of lipid concentration were observed due to short-term exposure (6 days) to Si3N4. Altering the surface chemistry of Si3N4 by either chemical etching or thermal oxidation influenced peroxynitrite formation and affected bacteria metabolism in different ways. Exploiting the peculiar surface chemistry of Si3N4 bioceramics could be helpful in counteracting Porphyromonas gingivalis in an alkaline pH environment.

  11. Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

    Energy Technology Data Exchange (ETDEWEB)

    Christensen, Anders S., E-mail:, E-mail:; Cui, Qiang, E-mail:, E-mail: [Department of Chemistry, University of Wisconsin-Madison, 1101 University Ave., Madison, Wisconsin 53706 (United States); Elstner, Marcus [Theoretische Chemische Biologie, Universität Karlsruhe, Kaiserstr. 12, 76131 Karlsruhe (Germany)


    Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular interaction energies are also underestimated, especially for intermolecular interactions involving charged species. In this work, the third-order self-consistent charge density functional tight-binding method (DFTB3) is augmented with an auxiliary response density using the chemical-potential equalization (CPE) method and an empirical dispersion correction (D3). The parameters in the CPE and D3 models are fitted to high-level CCSD(T) reference interaction energies for a broad range of chemical species, as well as dipole moments calculated at the DFT level; the impact of including polarizabilities of molecules in the parameterization is also considered. Parameters for the elements H, C, N, O, and S are presented. The Root Mean Square Deviation (RMSD) interaction energy is improved from 6.07 kcal/mol to 1.49 kcal/mol for interactions with one charged species, whereas the RMSD is improved from 5.60 kcal/mol to 1.73 for a set of 9 salt bridges, compared to uncorrected DFTB3. For large water clusters and complexes that are dominated by dispersion interactions, the already satisfactory performance of the DFTB3-D3 model is retained; polarizabilities of neutral molecules are also notably improved. Overall, the CPE extension of DFTB3-D3 provides a more balanced description of different types of non-covalent interactions than Neglect of Diatomic Differential Overlap type of semi-empirical methods (e.g., PM6-D3H4) and PBE-D3 with modest basis sets.

  12. Interactions among Carbon Dioxide, Heat, and Chemical Lures in Attracting the Bed Bug, Cimex lectularius L. (Hemiptera: Cimicidae

    Directory of Open Access Journals (Sweden)

    Narinderpal Singh


    Full Text Available Commercial bed bug (Cimex lectularius L. monitors incorporating carbon dioxide (CO2, heat, and chemical lures are being used for detecting bed bugs; however, there are few reported studies on the effectiveness of chemical lures in bed bug monitors and the interactions among chemical lure, CO2, and heat. We screened 12 chemicals for their attraction to bed bugs and evaluated interactions among chemical lures, CO2, and heat. The chemical lure mixture consisting of nonanal, 1-octen-3-ol, spearmint oil, and coriander Egyptian oil was found to be most attractive to bed bugs and significantly increased the trap catches in laboratory bioassays. Adding this chemical lure mixture when CO2 was present increased the trap catches compared with traps baited with CO2 alone, whereas adding heat did not significantly increase trap catches when CO2 was present. Results suggest a combination of chemical lure and CO2 is essential for designing effective bed bug monitors.

  13. Involvement of MAPK proteins in bystander effects induced by chemicals and ionizing radiation

    Energy Technology Data Exchange (ETDEWEB)

    Asur, Rajalakshmi [Department of Biological Sciences, Wayne State University, 5047 Gullen Mall, Suite 1370, Detroit, MI 48202-3917 (United States); Balasubramaniam, Mamtha [Research Institute - Biostatistics, William Beaumont Hospital, 3911 W. Thirteen Mile Road, Royal Oak, MI 48073 (United States); Marples, Brian [Department of Radiation Oncology, William Beaumont Hospital, 3811 W. Thirteen Mile Road, Royal Oak, MI 48073 (United States); Thomas, Robert A. [Department of Biological Sciences, Wayne State University, 5047 Gullen Mall, Suite 1370, Detroit, MI 48202-3917 (United States); Tucker, James D., E-mail: [Department of Biological Sciences, Wayne State University, 5047 Gullen Mall, Suite 1370, Detroit, MI 48202-3917 (United States)


    Many studies have examined bystander effects induced by ionizing radiation, however few have evaluated the ability of chemicals to induce similar effects. We previously reported the ability of two chemicals, mitomycin C (MMC) and phleomycin (PHL) to induce bystander effects in normal human lymphoblastoid cell lines. The focus of the current study was to determine the involvement of the MAPK proteins in bystander effects induced by physical and chemical DNA damaging agents and to evaluate the effects of MAPK inhibition on bystander-induced caspase 3/7 activation. The phosphorylation levels of the MAPK proteins ERK1/2, JNK, and p38, were measured from 1 to 24 h following direct or bystander exposure to MMC, PHL or radiation. We observed transient phosphorylation, at early time points, of all 3 proteins in bystander cells. We also evaluated the effect of MAPK inhibition on bystander-induced caspase 3/7 activity to determine the role of MAPK proteins in bystander-induced apoptosis. We observed bystander-induced activation of caspase 3/7 in bystander cells. Inhibition of MAPK proteins resulted in a decrease in caspase 3/7 activity at the early time points, and the caspase activity increased (in the case of ERK inhibition) or returned to basal levels (in the case of JNK or p38 inhibition) between 12 and 24 h. PHL is considered to be a radiomimetic agent, however in the present study PHL behaved more like a chemical and not like radiation in terms of MAPK phosphorylation. These results point to the involvement of MAPK proteins in the bystander effect induced by radiation and chemicals and provide additional evidence that this response is not limited to radiation but is a generalized stress response in cells.

  14. Insights into synergistic interactions in binary mixtures of chemical permeation enhancers for transdermal drug delivery. (United States)

    Karande, Pankaj; Jain, Amit; Mitragotri, Samir


    Chemical permeation enhancers (CPEs) are known to increase skin permeability to therapeutic drugs. Single chemicals, however, offer limited enhancements of skin permeability. Mixtures of chemicals can overcome this limitation owing to their synergistic interactions. However, identification of potent mixtures of chemicals requires screening of a large number of formulations. Discovery of CPE mixtures can be significantly accelerated by identifying patterns that occur in the existing data on CPEs. In this study, we systematically mine through a huge database on skin permeabilizing effect of over 4000 binary formulations generated by high throughput screening and extract general principles that govern the effect of binary combinations of chemicals on skin's barrier properties. Potencies and synergies of these formulations are analyzed to identify the role played by the formulation composition and chemistry. The analysis reveals several intuitive but some largely non-intuitive trends. For example, formulations made from enhancer mixtures are most potent when participating moieties are present in nearly equal fractions. Methyl pyrrolidone, a small molecule, is particularly effective in forming potent and synergistic enhancer formulations, and zwitterionic surfactants are more likely to feature in potent enhancers. Simple but invaluable rules like these will provide guiding principles for designing libraries to further speed up the formulation discovery process.

  15. CD-REST: a system for extracting chemical-induced disease relation in literature (United States)

    Xu, Jun; Wu, Yonghui; Zhang, Yaoyun; Wang, Jingqi; Lee, Hee-Jin; Xu, Hua


    Mining chemical-induced disease relations embedded in the vast biomedical literature could facilitate a wide range of computational biomedical applications, such as pharmacovigilance. The BioCreative V organized a Chemical Disease Relation (CDR) Track regarding chemical-induced disease relation extraction from biomedical literature in 2015. We participated in all subtasks of this challenge. In this article, we present our participation system Chemical Disease Relation Extraction SysTem (CD-REST), an end-to-end system for extracting chemical-induced disease relations in biomedical literature. CD-REST consists of two main components: (1) a chemical and disease named entity recognition and normalization module, which employs the Conditional Random Fields algorithm for entity recognition and a Vector Space Model-based approach for normalization; and (2) a relation extraction module that classifies both sentence-level and document-level candidate drug–disease pairs by support vector machines. Our system achieved the best performance on the chemical-induced disease relation extraction subtask in the BioCreative V CDR Track, demonstrating the effectiveness of our proposed machine learning-based approaches for automatic extraction of chemical-induced disease relations in biomedical literature. The CD-REST system provides web services using HTTP POST request. The web services can be accessed from The online CD-REST demonstration system is available at Database URL:; PMID:27016700

  16. Nematicides induced changes in the chemical constituents of potato tubers. (United States)

    Marwaha, R S


    Changes in the chemical constitutents of potato tubers grown under different concentrations of 3 synthetic organic nematicides (carbofuran, aldicarb and phorate) and a natural plant product (sawdust) were investigated. There were no significant differences in the specific gravity, dry matter and starch content of tubers from different treatments. A significant increase in the content of non-reducing and total sugars was observed in all the treatments. Nematicidal treatments had significant effects on reducing sugars, true protein, free amino acids, orthodihydroxy phenols, beta-carotene and ascorbic acid. Application of nematicides reduced the content of total phenolic compounds which is a desirable change from a processing viewpoint. Potatoes grown under different nematicidal treatments can be processed into chips and French fries as they contain permissible levels of reducing sugars required for these forms of processing.

  17. Induced gravity with Higgs potential. Elementary interactions and quantum processes

    Energy Technology Data Exchange (ETDEWEB)

    Bezares Roder, Nils Manuel


    This work is intended to first serve as introduction in fundamental subjects of physics in order to be then able to review the mechanism of symmetry breakdown and its essential character in physics. It introduces the concept of scalar-tensor theories of gravity based on Bergmann-Wagoner models with a Higgs potential. The main physical context aimed is the problem of Dark Matter and Dark Energy. On the one hand, there is gravitation. Within this context, we have Dark Matter as an especially relevant concept. This work entails the following main contributions: - General features of Einstein's theory are introduced together with generalities of the different elementary interactions of physics from which the concepts of dark sectors and Higgs Mechanism are derived. - The concept of symmetry breaking and especially the Higgs Mechanism of mass generation are discussed in their relevance for the most different subjects of physics, especially in relation to the Standard Model of elementary particle physics with elementary Higgs fields. - Scalar-Tensor Theories are introduced in order to build in them the process of Higgs Mechanism. This is then fulfilled with a theory of induced gravity with a Higgs potential which seems renormalizable according to deWitt's power counting criterion, and with mass-generating Higgs fields which only couple gravitationally as well as with Higgs fields which act analogously to cosmon fields. - Further, the energy density of the gravitational field is derived for the specific model of induced gravity from an analogy to electrodynamics. It is shown that a nonvanishing value of pressure related to the scalar field is necessary in order to reproduce standard linear solar-relativistic dynamics. Within astrophysical considerations for flat rotation curves of galaxies, a possible dark-matter behavior is concluded within spherical symmetry. The scalar field and the dark-matter profile of total energy density are derived. An analogous

  18. Quasi-chemical approach for adsorption of mixtures with non-additive lateral interactions (United States)

    Pinto, O. A.; Pasinetti, P. M.; Ramirez-Pastor, A. J.


    The statistical thermodynamics of binary mixtures with non-additive lateral interactions was developed on a generalization in the spirit of the lattice-gas model and the classical quasi-chemical approximation (QCA). The traditional assumption of a strictly pairwise additive nearest-neighbors interaction is replaced by a more general one, namely that the bond linking a certain atom with any of its neighbors depends considerably on how many of them are actually present (or absent) on the sites in the first coordination shell of the atom. The total and partial adsorption isotherms are given for both attractive and repulsive lateral interactions between the adsorbed species. Interesting behaviors are observed and discussed in terms of the low-temperature phases formed in the system. Comparisons with Monte Carlo simulations are performed in order to test the validity of the theoretical model.

  19. Weyl spin-orbit-coupling-induced interactions in uniform and trapped atomic quantum fluids (United States)

    Gupta, Reena; Singh, G. S.; Bosse, Jürgen


    We establish through analytical and numerical studies of thermodynamic quantities for noninteracting atomic gases that the isotropic three-dimensional spin-orbit coupling, the Weyl coupling, induces interaction which counters “effective” attraction (repulsion) of the exchange symmetry present in zero-coupling Bose (Fermi) gas. The exact analytical expressions for the grand potential and hence for several thermodynamic quantities have been obtained for this purpose in both uniform and trapped cases. It is enunciated that many interesting features of spin-orbit-coupled systems revealed theoretically can be understood in terms of coupling-induced modifications in statistical interparticle potential. The temperature dependence of the chemical potential, specific heat, and isothermal compressibility for a uniform Bose gas is found to have signature of the incipient Bose-Einstein condensation in the very weak coupling regime although the system does not really go in the Bose-condensed phase. The transition temperature in the harmonically trapped case decreases with an increase of coupling strength consistent with the weakening of the statistical attractive interaction. Anomalous behavior of some thermodynamic quantities, partly akin to that in dimensions less than two, appears for uniform fermions as soon as the Fermi level goes down the Dirac point on increasing the coupling strength. It is suggested that the fluctuation-dissipation theorem can be utilized to verify anomalous behaviors from studies of long-wavelength fluctuations in bunching and antibunching effects.

  20. Characterization of Chemically-Induced Bacterial Ghosts (BGs Using Sodium Hydroxide-Induced Vibrio parahaemolyticus Ghosts (VPGs

    Directory of Open Access Journals (Sweden)

    Hyun Jung Park


    Full Text Available Acellular bacterial ghosts (BGs are empty non-living bacterial cell envelopes, commonly generated by controlled expression of the cloned lysis gene E of bacteriophage PhiX174. In this study, Vibrio parahaemolyticus ghosts (VPGs were generated by chemically-induced lysis and the method is based on minimum inhibitory concentration (MIC of sodium hydroxide (NaOH, acetic acid, boric acid, citric acid, maleic acid, hydrochloric acid, and sulfuric acid. The MIC values of the respective chemicals were 3.125, 6.25, <50.0, 25.0, 6.25, 1.56, and 0.781 mg/mL. Except for boric acid, the lysis efficiency reached more than 99.99% at 5 min after treatment of all chemicals. Among those chemicals, NaOH-induced VPGs appeared completely DNA-free, which was confirmed by quantitative real-time PCR. Besides, lipopolysaccharides (LPS extracted from the NaOH-induced VPGs showed no distinctive band on SDS-PAGE gel after silver staining. On the other hand, LPS extracted from wild-type bacterial cells, as well as the organic acids-induced VPGs showed triple major bands and LPS extracted from the inorganic acids-induced VPGs showed double bands. It suggests that some surface structures in LPS of the NaOH-induced VPGs may be lost, weakened, or modified by the MIC of NaOH. Nevertheless, Limulus amoebocyte lysate assay revealed that there is no significant difference in endotoxic activity between the NaOH-induced VPGs and wild-type bacterial cells. Macrophages exposed to the NaOH-induced VPGs at 0.5 × 106 CFU/mL showed cell viability of 97.9%, however, the MIC of NaOH did not reduce the cytotoxic effect of wild-type bacterial cells. Like Escherichia coli LPS, the NaOH-induced VPGs are an excellent activator of pro-inflammatory cytokines (IL-1β and iNOS, anti-inflammatory cytokine (IL-10, and dual activities (IL-6 in the stimulated macrophage cells. On the other hand, the induction of TNF-α mRNA was remarkable in the macrophages exposed with wild-type cells. Scanning

  1. Transverse relaxation in the rotating frame induced by chemical exchange (United States)

    Michaeli, Shalom; Sorce, Dennis J.; Idiyatullin, Djaudat; Ugurbil, Kamil; Garwood, Michael


    In the presence of radiofrequency irradiation, relaxation of magnetization aligned with the effective magnetic field is characterized by the time constant T1 ρ. On the other hand, the time constant T2 ρ characterizes the relaxation of magnetization that is perpendicular to the effective field. Here, it is shown that T2 ρ can be measured directly with Carr-Purcell sequences composed of a train of adiabatic full-passage (AFP) pulses. During adiabatic rotation, T2 ρ characterizes the relaxation of the magnetization, which under adiabatic conditions remains approximately perpendicular to the time-dependent effective field. Theory is derived to describe the influence of chemical exchange on T2 ρ relaxation in the fast-exchange regime, with time constant defined as T2 ρ,ex . The derived theory predicts the rate constant R 2ρ, ex (=1/T 2ρ, ex) to be dependent on the choice of amplitude- and frequency-modulation functions used in the AFP pulses. Measurements of R2 ρ,ex of the water/ethanol exchanging system confirm the predicted dependence on modulation functions. The described theoretical framework and adiabatic methods represent new tools to probe exchanging systems.

  2. Flow-Induced Control of Pattern Formation in Chemical Systems (United States)

    Berenstein, Igal; Beta, Carsten

    Since Alan Turing's seminal paper in 1952, the study of spatio-temporal patterns that arise in systems of reacting and diffusing components has grown into an immense and vibrant realm of scientific research. This field includes not only chemical systems but spans many areas of science as diverse as cell and developmental biology, ecology, geosciences, or semiconductor physics. For several decades research in this field has concentrated on the vast variety of patterns that can emerge in reaction-diffusion systems and on the underlying instabilities. In the 1990s, stimulated by the pioneering work of Ott, Grebogi and Yorke, control of pattern formation arose as a new topical focus and gradually developed into an entire new field of research. On the one hand, research interests concentrated on control and suppression of undesired dynamical states, in particular on control of chaos. On the other hand, the design and engineering of particular space-time patterns became a major focus in this field that motivates ongoing scientific effort until today...

  3. Chemical Structure-Biological Activity Models for Pharmacophores’ 3D-Interactions

    Directory of Open Access Journals (Sweden)

    Mihai V. Putz


    Full Text Available Within medicinal chemistry nowadays, the so-called pharmaco-dynamics seeks for qualitative (for understanding and quantitative (for predicting mechanisms/models by which given chemical structure or series of congeners actively act on biological sites either by focused interaction/therapy or by diffuse/hazardous influence. To this aim, the present review exposes three of the fertile directions in approaching the biological activity by chemical structural causes: the special computing trace of the algebraic structure-activity relationship (SPECTRAL-SAR offering the full analytical counterpart for multi-variate computational regression, the minimal topological difference (MTD as the revived precursor for comparative molecular field analyses (CoMFA and comparative molecular similarity indices analysis (CoMSIA; all of these methods and algorithms were presented, discussed and exemplified on relevant chemical medicinal systems as proton pump inhibitors belonging to the 4-indolyl,2-guanidinothiazole class of derivatives blocking the acid secretion from parietal cells in the stomach, the 1-[(2-hydroxyethoxy-methyl]-6-(phenylthiothymine congeners’ (HEPT ligands antiviral activity against Human Immunodeficiency Virus of first type (HIV-1 and new pharmacophores in treating severe genetic disorders (like depression and psychosis, respectively, all involving 3D pharmacophore interactions.

  4. Chemical Structure-Biological Activity Models for Pharmacophores’ 3D-Interactions (United States)

    Putz, Mihai V.; Duda-Seiman, Corina; Duda-Seiman, Daniel; Putz, Ana-Maria; Alexandrescu, Iulia; Mernea, Maria; Avram, Speranta


    Within medicinal chemistry nowadays, the so-called pharmaco-dynamics seeks for qualitative (for understanding) and quantitative (for predicting) mechanisms/models by which given chemical structure or series of congeners actively act on biological sites either by focused interaction/therapy or by diffuse/hazardous influence. To this aim, the present review exposes three of the fertile directions in approaching the biological activity by chemical structural causes: the special computing trace of the algebraic structure-activity relationship (SPECTRAL-SAR) offering the full analytical counterpart for multi-variate computational regression, the minimal topological difference (MTD) as the revived precursor for comparative molecular field analyses (CoMFA) and comparative molecular similarity indices analysis (CoMSIA); all of these methods and algorithms were presented, discussed and exemplified on relevant chemical medicinal systems as proton pump inhibitors belonging to the 4-indolyl,2-guanidinothiazole class of derivatives blocking the acid secretion from parietal cells in the stomach, the 1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio)thymine congeners’ (HEPT ligands) antiviral activity against Human Immunodeficiency Virus of first type (HIV-1) and new pharmacophores in treating severe genetic disorders (like depression and psychosis), respectively, all involving 3D pharmacophore interactions. PMID:27399692

  5. Increased capsaicin-induced secondary hyperalgesia in patients with multiple chemical sensitivity

    DEFF Research Database (Denmark)

    Holst, Helle; Arendt-Nielsen, Lars; Mosbech, Holger;


    in experimental pain models to provoke peripheral and central sensitization. In patients with symptoms elicited by odorous chemicals capsaicin-induced secondary hyperalgesia and temporal summation were assessed as markers for abnormal central nociceptive processing together with neurogenic inflammation (flare).......the underlying cause of pathophysiological mechanisms triggering multiple chemical sensitivity (MCS) remains disputed.Recently, alterations in the central nervous system, for example,central sensitization, similar to various chronic pain disorders, have been suggested. Capsaicin is used...

  6. Quantification of chemical mixture interactions modulating dermal absorption using a multiple membrane fiber array. (United States)

    Baynes, Ronald E; Xia, Xin Rui; Imran, Mudassar; Riviere, Jim E


    Dermal exposures to chemical mixtures can potentially increase or decrease systemic bioavailability of toxicants in the mixture. Changes in dermal permeability can be attributed to changes in physicochemical interactions between the mixture, the skin, and the solute of interest. These physicochemical interactions can be described as changes in system coefficients associated with molecular descriptors described by Abraham's linear solvation energy relationship (LSER). This study evaluated the effects of chemical mixtures containing either a solvent (ethanol) or a surfactant (sodium lauryl sulfate, SLS) on solute permeability and partitioning by quantifying changes in system coefficients in skin and a three-membrane-coated fiber (MCF) system, respectively. Regression analysis demonstrated that changes in system coefficients in skin were strongly correlated ( R2 = 0.89-0.98) to changes in system coefficients in the three-membrane MCF array with mixtures containing either 1% SLS or 50% ethanol. The PDMS fiber appeared to play a significant role (R2 = 0.84-0.85) in the MCF array in predicting changes in solute permeability, while the WAX fiber appeared to contribute less (R2 = 0.59-0.77) to the array than the other two fibers. On the basis of changes in system coefficients that are part of a LSER, these experiments were able to link physicochemical interactions in the MCF with those interactions in skin when either system is exposed to 1% SLS or 50% ethanol. These experiments further demonstrated the utility of a MCF array to adequately predict changes in dermal permeability when skin is exposed to mixtures containing either a surfactant or a solvent and provide some insight into the nature of the physiochemical interactions that modulate dermal absorptions.

  7. Chemical interactions and gel properties of black carp actomyosin affected by MTGase and their relationships. (United States)

    Jia, Dan; Huang, Qilin; Xiong, Shanbai


    Partial least squares regression (PLSR) was applied to evaluate and correlate chemical interactions (-NH2 content, S-S bonds, four non-covalent interactions) with gel properties (dynamic rheological properties and cooking loss (CL)) of black carp actomyosin affected by microbial transglutaminase (MTGase) at suwari and kamaboko stages. The G' and CL were significantly enhanced by MTGase and their values in kamaboko gels were higher than those in suwari gels at the same MTGase concentration. The γ-carboxyamide and amino cross-links, catalyzed by MTGase, were constructed at suwari stage and contributed to the network formation, while disulfide bonds were formed not only in suwari gels but also in kamaboko gels, further enhancing the gel network. PLSR analysis revealed that 86.6-90.3% of the variation of G' and 91.8-94.4% of the variation of CL were best explained by chemical interactions. G' mainly depended on covalent cross-links and gave positive correlation. CL was positively correlated with covalent cross-links, but negatively related to non-covalent bonds, indicating that covalent bonds promoted water extrusion, whereas non-covalent bonds were beneficial for water-holding.

  8. Galaxy pairs in cosmological simulations: effects of interactions on colours and chemical abundances

    CERN Document Server

    Perez, M J; Lambas, D G; Scannapieco, C; Tissera, P B; Lambas, Diego G.; Rossi, Maria E. De; Scannapieco, Cecilia; Tissera, Patricia B.


    We perform an statistical analysis of galaxies in pairs in a Lambda-CDM scenario by using the chemical GADGET-2 of Scannapieco et al. (2005) in order to study the effects of galaxy interactions on colours and metallicities. We find that galaxy-galaxy interactions can produce a bimodal colour distribution with galaxies with significant recent star formation activity contributing mainly to blue colours. In the simulations, the colours and the fractions of recently formed stars of galaxies in pairs depend on environment more strongly than those of galaxies without a close companion, suggesting that interactions play an important role in galaxy evolution. If the metallicity of the stellar populations is used as the chemical indicator, we find that the simulated galaxies determine luminosity-metallicity and stellar mass-metallicity relations which do not depend on the presence of a close companion. However, in the case of the luminosity-metallicity relation, at a given level of enrichment, we detect a systematic d...

  9. A systematic prediction of multiple drug-target interactions from chemical, genomic, and pharmacological data.

    Directory of Open Access Journals (Sweden)

    Hua Yu

    Full Text Available In silico prediction of drug-target interactions from heterogeneous biological data can advance our system-level search for drug molecules and therapeutic targets, which efforts have not yet reached full fruition. In this work, we report a systematic approach that efficiently integrates the chemical, genomic, and pharmacological information for drug targeting and discovery on a large scale, based on two powerful methods of Random Forest (RF and Support Vector Machine (SVM. The performance of the derived models was evaluated and verified with internally five-fold cross-validation and four external independent validations. The optimal models show impressive performance of prediction for drug-target interactions, with a concordance of 82.83%, a sensitivity of 81.33%, and a specificity of 93.62%, respectively. The consistence of the performances of the RF and SVM models demonstrates the reliability and robustness of the obtained models. In addition, the validated models were employed to systematically predict known/unknown drugs and targets involving the enzymes, ion channels, GPCRs, and nuclear receptors, which can be further mapped to functional ontologies such as target-disease associations and target-target interaction networks. This approach is expected to help fill the existing gap between chemical genomics and network pharmacology and thus accelerate the drug discovery processes.

  10. Chemical interactions between the present-day Martian atmosphere and surface minerals (United States)

    Prinn, Ronald; Fegley, Bruce


    Thermochemical and photochemical reactions between surface minerals and present-day atmospheric constituents are predicted to produce microscopic effects on the surfaces of mineral grains. Relevant reactions hypothesized in the literature include conversions of silicates and volcanic glasses to clay minerals, conversion of ferrous to ferric compounds, and formation of carbonates, nitrates, and sulfates. These types of surface-atmosphere interactions are important for addressing issues such as chemical weathering of minerals, biological potential of the surface environment, and atmospheric stability in both present and past Martian epochs. It is emphasized that the product of these reactions will be observable and interpretable on the microscopic surface layers of Martian surface rocks using modern techniques with obvious implications for sample return from Mars. Macroscopic products of chemical weathering reactions in past Martian epochs are also expected in Martian surface material. These products are expected not only as a result of reactions similar to those proceeding today but also due to aqueous reactions in past epochs in which liquid water was putatively present. It may prove very difficult or impossible however to determine definitively from the relic macroscopic product alone either the exact weathering process which led to its formation or the identity of its weathered parent mineral. The enormous advantages of studying Martian chemical weathering by investigating the microscopic products of present-day chemical reactions on sample surfaces are very apparent.

  11. Thioredoxin interacting protein inhibits hypoxia-inducible factor transcriptional activity (United States)

    Farrell, Michael R; Rogers, Lynette K; Liu, Yusen; Welty, Stephen E; Tipple, Trent E


    Vascular endothelial growth factor (VEGF) is required for proper lung development and is transcriptionally regulated in alveolar epithelial cells by hypoxia inducible factor (HIF). Previous findings in a newborn mouse model of bronchopulmonary dysplasia (BPD) suggest that thioredoxin interacting protein (Txnip) is a novel regulator of VEGF expression. The present studies were designed to test the hypothesis that Txnip negatively regulates VEGF through effects on HIF-mediated gene expression. To test this hypothesis, we first examined the levels of VEGF and Txnip protein in the lungs of 1 day-old newborn and E19 embryos and detected a significant inverse correlation. To elucidate the mechanisms underlying this relationship, we studied the effects of Txnip overexpression on HIF-mediated transcription using murine lung epithelial (MLE-12) cells. Overexpression of Txnip inhibited HIF-mediated reporter activity in both hypoxia and room air. Suppression of HIF activity by Txnip appeared to be independent of the ability of Txnip to bind to thioredoxin. Thus, our studies support a model in which Txnip is a potentially critical regulator of HIF-mediated gene transcription in the murine lung. Alterations in Txnip expression could alter lung VEGF expression in prematurely born human infants and contribute to the development of BPD. PMID:20692333

  12. Research review: interactions between environmental chemicals and drug biotransformation in man

    Energy Technology Data Exchange (ETDEWEB)

    Alvares, A.P.


    Besides genetic factors, environmental factors play a significant role in explaining the variation observed in the rates of drug metabolism between different individuals. Exposure to the heavy metal, lead, has been shown to inhibit drug metabolism; whereas intensive exposure to chlorinated insecticides has been shown to enhance the metabolism of test drugs such as antipyrine and phenylbutazone. An intentional source of exposure to foreign chemicals is cigarette smoke. Cigarette smoke contains polycyclic hydrocarbons, which are known inducers of hepatic mixed function oxidases. Pharmacokinetic studies have shown that cigarette smoking decreases the bioavailability of phenacetin and increases dosage requirements of theophylline by enhancing their rate of metabolism. Dietary factors may also play a significant role in the regulation of drug metabolism. Such intentional or unintentional exposure to environmental chemicals indicates the importance of individualisation of drug therapy.

  13. Force-induced chemical reactions on the metal centre in a single metalloprotein molecule (United States)

    Zheng, Peng; Arantes, Guilherme M.; Field, Martin J.; Li, Hongbin


    Metalloproteins play indispensable roles in biology owing to the versatile chemical reactivity of metal centres. However, studying their reactivity in many metalloproteins is challenging, as protein three-dimensional structure encloses labile metal centres, thus limiting their access to reactants and impeding direct measurements. Here we demonstrate the use of single-molecule atomic force microscopy to induce partial unfolding to expose metal centres in metalloproteins to aqueous solution, thus allowing for studying their chemical reactivity in aqueous solution for the first time. As a proof-of-principle, we demonstrate two chemical reactions for the FeS4 centre in rubredoxin: electrophilic protonation and nucleophilic ligand substitution. Our results show that protonation and ligand substitution result in mechanical destabilization of the FeS4 centre. Quantum chemical calculations corroborated experimental results and revealed detailed reaction mechanisms. We anticipate that this novel approach will provide insights into chemical reactivity of metal centres in metalloproteins under biologically more relevant conditions.

  14. Force-induced chemical reactions on the metal centre in a single metalloprotein molecule. (United States)

    Zheng, Peng; Arantes, Guilherme M; Field, Martin J; Li, Hongbin


    Metalloproteins play indispensable roles in biology owing to the versatile chemical reactivity of metal centres. However, studying their reactivity in many metalloproteins is challenging, as protein three-dimensional structure encloses labile metal centres, thus limiting their access to reactants and impeding direct measurements. Here we demonstrate the use of single-molecule atomic force microscopy to induce partial unfolding to expose metal centres in metalloproteins to aqueous solution, thus allowing for studying their chemical reactivity in aqueous solution for the first time. As a proof-of-principle, we demonstrate two chemical reactions for the FeS4 centre in rubredoxin: electrophilic protonation and nucleophilic ligand substitution. Our results show that protonation and ligand substitution result in mechanical destabilization of the FeS4 centre. Quantum chemical calculations corroborated experimental results and revealed detailed reaction mechanisms. We anticipate that this novel approach will provide insights into chemical reactivity of metal centres in metalloproteins under biologically more relevant conditions.

  15. Quantum-chemical examination of interaction of cytostatic-fluorouracil with deoxyribonucleic acids (United States)

    Yuldasheva, Gulnara; Zhidomirov, Georgii M.

    Within the framework of semiempirical method of quantum chemical PM3, the possibility of formation of paired stack structures under interaction of fluorouracil with pyrimidine and purine nitrogenous bases of nucleotides has been examined. Possible mechanism of transformation of 2-deoxyuridine-5-monophosphate into metabolite-5-fluorin-2-deoxyuridine-5-monophosphate has been given. The calculations that were made allow to suppose that biotransformation of 5-FU in 5-fluorin-2-deoxyuridine-5-monophosphate, most likely, is carried out not in free nucleotides, but in the structure of DNA in two nucleotide triplets UUC and UGU, including the case when directly two nucleotides of deoxyuridine monophosphate, are transformed into 5-fluorin-2-deoxyuridine-5-monophosphate. Cytostatic ability of 5-FU is increased by its capacity to be selectively embedded into nucleotide triplets creating new chemical compounds that violate matrix RNA formation and accordingly violate protein synthesis.0

  16. One-Directional Fluidic Flow Induced by Chemical Wave Propagation in a Microchannel. (United States)

    Arai, Miyu; Takahashi, Kazuhiro; Hattori, Mika; Hasegawa, Takahiko; Sato, Mami; Unoura, Kei; Nabika, Hideki


    A one-directional flow induced by chemical wave propagation was investigated to understand the origin of its dynamic flow. A cylindrical injection port was connected with a straight propagation channel; the chemical wave was initiated at the injection port. Chemical waves propagated with a constant velocity irrespective of the channel width, indicating that the dynamics of the chemical waves were governed by a geometry-independent interplay between the chemical reaction and diffusion. In contrast, the velocity of the one-directional flow was dependent on the channel width. Furthermore, enlargement of the injection port volume increased the flow velocity and volume flux. These results imply that the one-directional flow in the microchannel is due to a hydrodynamic effect induced in the injection port. Spectroscopic analysis of a pH indicator revealed the simultaneous behavior between the pH increase near the injection port and the one-directional flow. Hence, we can conclude that the one-directional flow in the microchannel with chemical wave propagation was caused by a proton consumption reaction in the injection port, probably through liquid volume expansion by the reaction products and the reaction heat. It is a characteristic feature of the present system that the hydrodynamic flow started from the chemical wave initiation point and not the propagation wavefront, as observed for previous systems.

  17. Prediction of eye irritation from organic chemicals using membrane-interaction QSAR analysis. (United States)

    Kulkarni, A; Hopfinger, A J; Osborne, R; Bruner, L H; Thompson, E D


    Eye irritation potency of a compound or mixture has traditionally been evaluated using the Draize rabbit-eye test (Draize et al., 1944). In order to aid predictions of eye irritation and to explore possible corresponding mechanisms of eye irritation, a methodology termed "membrane-interaction QSAR analysis" (MI-QSAR) has been developed (Kulkarni and Hopfinger 1999). A set of Draize eye-irritation data established by the European Center for Ecotoxicology and Toxicology of Chemicals (ECETOC) (Bagley et al., 1992) was used as a structurally diverse training set in an MI-QSAR analysis. Significant QSAR models were constructed based primarily upon aqueous solvation-free energy of the solute and the strength of solute binding to a model phospholipid (DMPC) monolayer. The results demonstrate that inclusion of parameters to model membrane interactions of potentially irritating chemicals provides significantly better predictions of eye irritation for structurally diverse compounds than does modeling based solely on physiochemical properties of chemicals. The specific MI-QSAR models reported here are, in fact, close to the upper limit in both significance and robustness that can be expected for the variability inherent to the eye-irritation scores of the ECETOC training set. The MI-QSAR models can be used with high reliability to classify compounds of low- and high-predicted eye irritation scores. Thus, the models offer the opportunity to reduce animal testing for compounds predicted to fall into these two extreme eye-irritation score sets. The MI-QSAR paradigm may also be applicable to other toxicological endpoints, such as skin irritation, where interactions with cellular membranes are likely.

  18. Mechanisms of the hepatoprotective effects of tamoxifen against drug-induced and chemical-induced acute liver injuries

    Energy Technology Data Exchange (ETDEWEB)

    Yoshikawa, Yukitaka; Miyashita, Taishi; Higuchi, Satonori [Drug Metabolism and Toxicology, Faculty of Pharmaceutical Sciences, Kanazawa University, Kakuma-machi, Kanazawa 920‐1192 (Japan); Tsuneyama, Koichi [Department of Diagnostic Pathology, Graduate School of Medicine and Pharmaceutical Science for Research, University of Toyama, Sugitani, Toyama 930‐0194 (Japan); Endo, Shinya [Drug Metabolism and Toxicology, Faculty of Pharmaceutical Sciences, Kanazawa University, Kakuma-machi, Kanazawa 920‐1192 (Japan); Tsukui, Tohru [Research Center for Genomic Medicine, Saitama Medical University, Yamane, Hidaka 350‐1241 (Japan); Toyoda, Yasuyuki; Fukami, Tatsuki; Nakajima, Miki [Drug Metabolism and Toxicology, Faculty of Pharmaceutical Sciences, Kanazawa University, Kakuma-machi, Kanazawa 920‐1192 (Japan); Yokoi, Tsuyoshi, E-mail: [Drug Metabolism and Toxicology, Faculty of Pharmaceutical Sciences, Kanazawa University, Kakuma-machi, Kanazawa 920‐1192 (Japan)


    Although estrogen receptor (ER)α agonists, such as estradiol and ethinylestradiol (EE2), cause cholestasis in mice, they also reduce the degree of liver injury caused by hepatotoxicants as well as ischemia–reperfusion. The functional mechanisms of ERα have yet to be elucidated in drug-induced or chemical-induced liver injury. The present study investigated the effects of an ERα agonist, selective ER modulators (SERMs) and an ER antagonist on drug-induced and chemical-induced liver injuries caused by acetaminophen, bromobenzene, diclofenac, and thioacetamide (TA). We observed hepatoprotective effects of EE2, tamoxifen (TAM) and raloxifene pretreatment in female mice that were exposed to a variety of hepatotoxic compounds. In contrast, the ER antagonist did not show any hepatoprotective effects. DNA microarray analyses suggested that monocyte to macrophage differentiation-associated 2 (Mmd2) protein, which has an unknown function, is commonly increased by TAM and RAL pretreatment, but not by pretreatment with the ER antagonist. In ERα-knockout mice, the hepatoprotective effects of TAM and the increased expression of Mmd2 mRNA were not observed in TA-induced liver injury. To investigate the function of Mmd2, the expression level of Mmd2 mRNA was significantly knocked down to approximately 30% in mice by injection of siRNA for Mmd2 (siMmd2). Mmd2 knockdown resulted in a reduction of the protective effects of TAM on TA-induced liver injury in mice. This is the first report of the involvement of ERα in drug-induced or chemical-induced liver injury. Upregulation of Mmd2 protein in the liver was suggested as the mechanism of the hepatoprotective effects of EE2 and SERMs. -- Highlights: ► Liver injury induced by drugs or chemicals was investigated in mice. ► Liver injury was suppressed by pretreatment with tamoxifen in female mice. ► Mmd2, whose function was unknown, could be a candidate gene for liver protection. ► Tamoxifen up-regulated Mmd2 mRNA expression

  19. Interaction between measurement time and observed Hugoniot cusp due to chemical reactions (United States)

    McGrane, S. D.; Brown, K. E.; Bolme, C. A.; Moore, D. S.


    Chemistry occurring on picosecond timescales can be observed through ultrafast laser shock drive experiments that measure Hugoniot data and transient absorption. The shock stress needed to induce chemical reactions on picosecond time scales is significantly larger than the stress needed to induce reactions on nanosecond time scales typical of gas gun and explosively driven plate impact experiments. This discrepancy is consistent with the explanation that increased shock stress leads to increased temperature, which drives thermally activated processes at a faster rate. While the data are qualitatively consistent with the interpretation of thermally dominated reactions, they are not a critical test of this interpretation. In this paper, we review data from several shocked liquids that illustrate a Hugoniot cusp due to volume changing reactions that occurs at higher shock stress states in picosecond experiments than in nanosecond to microsecond experiments. We also correlate the observed Hugoniot cusp states with transient absorption changes that occur due to the buildup of reaction products.

  20. How Soil Organic Matter Composition Controls Hexachlorobenzene-Soil-Interactions: Adsorption Isotherms and Quantum Chemical Modelling

    CERN Document Server

    Ahmed, Ashour; Kühn, Oliver


    Hazardous persistent organic pollutants (POPs) interact in soil with the soil organic matter (SOM) but this interaction is insufficiently understood at the molecular level. We investigated the adsorption of hexachlorobenzene (HCB) on soil samples with systematically modified SOM. These samples included the original soil, the soil modified by adding a hot water extract (HWE) fraction (soil+3 HWE and soil+6 HWE), and the pyrolyzed soil. The SOM contents increased in the order pyrolyzed soil < original soil < soil+3 HWE < soil+6 HWE. For the latter three samples this order was also valid for the HCB adsorption. The pyrolyzed soil adsorbed more HCB than the other samples at low initial concentrations, but at higher concentrations the HCB adsorption became weaker than in the samples with HWE addition. This adsorption behaviour combined with the differences in the chemical composition between the soil samples suggested that alkylated aromatic, phenol, and lignin monomer compounds contributed most to the HC...

  1. O/S-1/ interactions - The product channels. [collisional electron quenching and chemical reaction pathway frequencies (United States)

    Slanger, T. G.; Black, G.


    The first measurements are reported of the reaction pathways for the interaction between oxygen atoms in the 4.19 eV S-1 state, and four molecules, N2O, CO2, H2O, and NO. Distinction is made between three possible paths - quenching to O(D-1), quenching to O(P-3), and chemical reaction. With N2O, the most reasonable interpretation of the data indicates that there no reaction, in sharp contrast with the interaction between O(D-1) and N2O, which proceeds entirely by reaction. Similarly, there is no reaction with CO2. With H2O, the reactive pathway is the dominant one, although electronic quenching is not negligible. With NO, O(D-1) is the preferred product.

  2. Curvature effects upon interactions of polymer-grafted nanoparticles in chemically identical polymer matrices. (United States)

    Trombly, David M; Ganesan, Venkat


    We study the interactions between polymer-grafted nanoparticles immersed in a chemically identical polymer melt using a numerical implementation of polymer mean-field theory. We focus on the interpenetration width between the grafted and free chains and its relationship to the polymer-mediated interparticle interactions. To this end, we quantify the interpenetration width as a function of particle curvature, grafting density, and the relative molecular weights of the grafted and free chains. We show the onset of wetting and dewetting as a function of these quantities and explain our results through simple scaling arguments to include the effects of curvature. Subsequently, we show that the interparticle potentials correlate quantitatively with the trends displayed by the interpenetration widths.

  3. Interacting He and Ar atoms: Revised theoretical interaction potential, dipole moment, and collision-induced absorption spectra. (United States)

    Meyer, Wilfried; Frommhold, Lothar


    Coupled cluster quantum chemical calculations of the potential energy surface and the induced dipole surface are reported for the He-Ar van der Waals collisional complex. Spectroscopic parameters are derived from global analytical fits while an accurate value for the long-range dipole coefficient D7 is obtained by perturbation methods. Collision-induced absorption spectra are computed quantum mechanically and compared with existing measurements.

  4. Study of chemical interaction induced by ionizing radiation poly(dimethylsiloxane-g-ethylene oxide) in the poly(n-vinyl-2-pyrrolidone) and agar membrane; Estudo da interacao quimica do poli(dimetilsiloxano-g-oxido de etileno) na membrana de poli(n-vinil-2-pirrolidona) e agar induzida com radiacao ionizante

    Energy Technology Data Exchange (ETDEWEB)

    Bazzi, Aurea de Souza


    Membrane composed by poly(N-vinyl-2-pyrrolidone) (PVP) and agar was formulated with and without poly(dimethylsiloxane-g-ethylene oxide) (SEO) irradiated with electron beam with doses between 10-50 kGy. The radiolytic behaviour of each component, PVP, agar and SEO, was studied when irradiated by gamma ray, in the absence and presence of air and water, by electron paramagnetic resonance (EPR) at 77 K. The chemical interaction of SEO with PVP/agar membrane was investigated by: infrared spectroscopy, energy dispersive X-ray fluorescence, dynamic-mechanical analysis, scanning electron microscopy, gel and swelling analysis. The cytotoxicity of the PVP/agar/SEO membrane was evaluated by cellular suppression. The membrane radicals from PVP ({phi}NC.) and from water (H., OH. and H{sub 2}O) was observed by EPR at 77K. The agar radicals formed by hydrogen abstraction of C{sub 1} and C{sub 3} of {beta}-D-galactose and/or C{sub 1} and C{sub 4} of {alpha}-L-galactose, reacted primarily with water radicals in despite of they also took part in the membrane by chemical bond. The radicals from SEO (.CH{sub 2}{approx}, .Si{approx}, .O{approx}) participated in the inter and intramolecular crosslinking as co-crosslinker by polymeric bridge. The co-crosslinked action depended on its concentration associated to PVP concentration. The presence op acrylates increases the tensile break of the PVP/agar/SEO membrane significantly. (author)

  5. Systematic trends in photonic reagent induced reactions in a homologous chemical family. (United States)

    Tibbetts, Katharine Moore; Xing, Xi; Rabitz, Herschel


    The growing use of ultrafast laser pulses to induce chemical reactions prompts consideration of these pulses as "photonic reagents" in analogy to chemical reagents. This work explores the prospect that photonic reagents may affect systematic trends in dissociative ionization reactions of a homologous family of halomethanes, much as systematic outcomes are often observed for reactions between homologous families of chemical reagents and chemical substrates. The experiments in this work with photonic reagents of varying pulse energy and linear spectral chirp reveal systematic correlations between observable ion yields and the following set of natural variables describing the substrate molecules: the ionization energy of the parent molecule, the appearance energy of each fragment ion, and the relative strength of carbon-halogen bonds in molecules containing two different halogens. The results suggest that reactions induced by photonic reagents exhibit systematic behavior analogous to that observed in reactions driven by chemical reagents, which provides a basis to consider empirical "rules" for predicting the outcomes of photonic reagent induced reactions.

  6. High Temperature Fuel Cladding Chemical Interactions Between TRIGA Fuels and 304 Stainless Steel

    Energy Technology Data Exchange (ETDEWEB)

    Perez, Emmanuel [Idaho National Lab. (INL), Idaho Falls, ID (United States); Keiser, Jr., Dennis D. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Forsmann, Bryan [Boise State Univ., ID (United States); Janney, Dawn E. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Henley, Jody [Idaho National Lab. (INL), Idaho Falls, ID (United States); Woolstenhulme, Eric C. [Idaho National Lab. (INL), Idaho Falls, ID (United States)


    High-temperature fuel-cladding chemical interactions (FCCI) between TRIGA (Training, Research, Isotopes, General Atomics) fuel elements and the 304 stainless steel (304SS) are of interest to develop an understanding of the fuel behavior during transient reactor scenarios. TRIGA fuels are composed of uranium (U) particles dispersed in a zirconium-hydride (Zr-H) matrix. In reactor, the fuel is encased in 304-stainless-steel (304SS) or Incoloy 800 clad tubes. At high temperatures, the fuel can readily interact with the cladding, resulting in FCCI. A number of FCCI can take place in this system. Interactions can be expected between the cladding and the Zr-H matrix, and/or between the cladding and the U-particles. Other interactions may be expected between the Zr-H matrix and the U-particles. Furthermore, the fuel contains erbium-oxide (Er-O) additions. Interactions can also be expected between the Er-O, the cladding, the Zr-H and the U-particles. The overall result is that very complex interactions may take place as a result of fuel and cladding exposures to high temperatures. This report discusses the characterization of the baseline fuel microstructure in the as-received state (prior to exposure to high temperature), characterization of the fuel after annealing at 950C for 24 hours and the results from diffusion couple experiments carries out at 1000C for 5 and 24 hours. Characterization was carried out via scanning electron microscopy (SEM) and transmission electron microscopy (TEM) with sample preparation via focused ion beam in situ-liftout-technique.

  7. Laser-induced fluorescence: quantitative analysis of atherosclerotic plaque chemical content in human aorta (United States)

    Dai, Erbin; Wishart, David; Khoury, Samir; Kay, Cyril M.; Jugdutt, Bodh I.; Tulip, John; Lucas, Alexandra


    We have been studying laser-induced fluorescence as a technique for identification of selected changes in the chemical composition of atherosclerotic plaque. Formulae for quantification of chemical changes have been developed based upon analysis of fluorescence emission spectra using multiple regression analysis and the principal of least squares. The intima of human aortic necropsy specimens was injected with chemical compounds present in atherosclerotic plaque. Spectra recorded after injection of selected chemical components found in plaque (collagen I, III, IV, elastin and cholesterol) at varying concentrations (0.01 - 1.0 mg) were compared with saline injection. A single fiber system was used for both fluorescence excitation (XeCl excimer laser, 308 nm, 1.5 - 2.0 mJ/ pulse, 5 Hz) and fluorescence emission detection. Average spectra for each chemical have been developed and the wavelengths of peak emission intensity identified. Curve fitting analysis as well as multiple regression analysis were used to develop formulae for assessment of chemical content. Distinctive identifying average curves were established for each chemical. Excellent correlations were identified for collagen I, III, and IV, elastin, and cholesterol (R2 equals 0.92 6- 0.997). Conclusions: (1) Fluorescence spectra of human aortas were significantly altered by collagen I, collagen III, elastin and cholesterol. (2) Fluorescence spectroscopic analysis may allow quantitative assessment of atherosclerotic plaque chemical content in situ.

  8. A Review on Chemical Effects in Aqueous Solution induced by Plasma with Glow Discharge

    Institute of Scientific and Technical Information of China (English)


    Chemical effects in different aqueous solutions induced by plasma with glow dis charge electrolysis (GDE) and contact glow discharge electrolysis (CGDE) are described in this paper. The experimental and discharge characteristics are also reviewed. These are followed by a discussion of their mechanisms of both anodic and cathodic CGDE..

  9. Epithelial-mesenchymal interaction during photodynamic therapy-induced photorejuvenation. (United States)

    Kim, Sue Kyung; Koo, Gi-Bang; Kim, You-Sun; Kim, You Chan


    Recently, several clinical studies reported that the photodynamic therapy (PDT) has photorejuvenation effects on the aged skin. Previously, our group introduced evidence of direct effect of PDT on cultured fibroblast (FB). PDT directly stimulated FBs and induced collagen synthesis through activation of extracellular signal-regulated kinase. In this study, we investigated indirect effect of PDT on the human dermal FB during photorejuvenation focused on the epithelial-mesenchymal interaction between keratinocyte (KC) and FB. The "low-level PDT" condition was used for PDT therapy to the cultured KC. Various kinds of cytokines in the supernatants of KC were evaluated by enzyme-linked immunosorbent assay. FBs were stimulated with the KC-conditioned medium (KCM) taken after PDT. The mRNA level of matrix metalloproteinases (MMPs), transforming growth factor (TGF)-β and collagen type Iα in the FB, was determined by real-time polymerase chain reaction. Clinical phtorejuvenation effect was also evaluated from nine patients who had PDT to treat actinic keratoses. Among the FB-stimulating cytokines, a significant elevation of interleukin (IL)-1α, IL-6, and tumor necrosis factor-α level in KCM was noted after PDT compared with controls. After stimulating FB with KCM, the mRNA of MMP-1 was decreased and the mRNA of collagen type Iα was increased compare to control. Clinically, fine wrinkles significantly reduced after PDT. However, coarse wrinkles were not recovered significantly. In conclusion, increased collagen synthesis may be mediated not only by direct effect of PDT on FB but also by indirect effect of PDT on FB through cytokines from KC, such as IL-1α, IL-6, and tumor necrosis factor-α.

  10. Imprint Control of BaTiO3 Thin Films via Chemically Induced Surface Polarization Pinning. (United States)

    Lee, Hyungwoo; Kim, Tae Heon; Patzner, Jacob J; Lu, Haidong; Lee, Jung-Woo; Zhou, Hua; Chang, Wansoo; Mahanthappa, Mahesh K; Tsymbal, Evgeny Y; Gruverman, Alexei; Eom, Chang-Beom


    Surface-adsorbed polar molecules can significantly alter the ferroelectric properties of oxide thin films. Thus, fundamental understanding and controlling the effect of surface adsorbates are crucial for the implementation of ferroelectric thin film devices, such as ferroelectric tunnel junctions. Herein, we report an imprint control of BaTiO3 (BTO) thin films by chemically induced surface polarization pinning in the top few atomic layers of the water-exposed BTO films. Our studies based on synchrotron X-ray scattering and coherent Bragg rod analysis demonstrate that the chemically induced surface polarization is not switchable but reduces the polarization imprint and improves the bistability of ferroelectric phase in BTO tunnel junctions. We conclude that the chemical treatment of ferroelectric thin films with polar molecules may serve as a simple yet powerful strategy to enhance functional properties of ferroelectric tunnel junctions for their practical applications.

  11. A systematic identification of multiple toxin-target interactions based on chemical, genomic and toxicological data. (United States)

    Zhou, Wei; Huang, Chao; Li, Yan; Duan, Jinyou; Wang, Yonghua; Yang, Ling


    Although the assessment of toxicity of various agents, -omics (genomic, proteomic, metabolomic, etc.) data has been accumulated largely, the acquirement of toxicity information of variety of molecules through experimental methods still remains a difficult task. Presently, a systems toxicology approach that integrates massive diverse chemical, genomic and toxicological information was developed for prediction of the toxin targets and their related networks. The procedures are: (1) by use of two powerful statistical methods, i.e., support vector machine (SVM) and random forest (RF), a systemic model for prediction of multiple toxin-target interactions using the extracted chemical and genomic features has been developed with its reliability and robustness estimated. And the qualitative classification of targets according to the phenotypic diseases has been taken into account to further uncover the biological meaning of the targets, as well as to validate the robustness of the in silico models. (2) Based on the predicted toxin-target interactions, a genome-scale toxin-target-disease network exampled by cardiovascular disease is generated. (3) A topological analysis of the network is carried out to identify those targets that are most susceptible in human to topical agents including the most critical toxins, as well as to uncover both the toxin-specific mechanisms and pathways. The methodologies presented herein for systems toxicology will make drug development, toxin environmental risk assessment more efficient, acceptable and cost-effective.

  12. Chemical Atmosphere-Snow-Sea Ice Interactions: defining future research in the field, lab and modeling (United States)

    Frey, Markus


    The air-snow-sea ice system plays an important role in the global cycling of nitrogen, halogens, trace metals or carbon, including greenhouse gases (e.g. CO2 air-sea flux), and therefore influences also climate. Its impact on atmospheric composition is illustrated for example by dramatic ozone and mercury depletion events which occur within or close to the sea ice zone (SIZ) mostly during polar spring and are catalysed by halogens released from SIZ ice, snow or aerosol. Recent field campaigns in the high Arctic (e.g. BROMEX, OASIS) and Antarctic (Weddell sea cruises) highlight the importance of snow on sea ice as a chemical reservoir and reactor, even during polar night. However, many processes, participating chemical species and their interactions are still poorly understood and/or lack any representation in current models. Furthermore, recent lab studies provide a lot of detail on the chemical environment and processes but need to be integrated much better to improve our understanding of a rapidly changing natural environment. During a 3-day workshop held in Cambridge/UK in October 2013 more than 60 scientists from 15 countries who work on the physics, chemistry or biology of the atmosphere-snow-sea ice system discussed research status and challenges, which need to be addressed in the near future. In this presentation I will give a summary of the main research questions identified during this workshop as well as ways forward to answer them through a community-based interdisciplinary approach.

  13. Altered magnesium transport in slices of kidney cortex from chemically-induced diabetic rats

    Energy Technology Data Exchange (ETDEWEB)

    Hoskins, B.


    The uptake of magnesium-28 was measured in slices of kidney cortex from rats with alloxan-diabetes and from rats with streptozotocin-diabetes of increasing durations. In both forms of chemically-induced diabetes, magnesium-28 uptake by kidney cortex slices was significantly increased over uptake measured in kidney cortex slices from control rats. Immediate institution of daily insulin therapy to the diabetic rats prevented the diabetes-induced elevated uptake of magnesium without controlling blood glucose levels. Late institution of daily insulin therapy was ineffective in restoring the magnesium uptake to control values. These alterations in magnesium uptake occurred prior to any evidence of nephropathy (via the classic indices of proteinuria and increased BUN levels). The implications of these findings, together with our earlier demonstrations of altered calcium transport by kidney cortex slices from chemically-induced diabetic rats, are discussed in terms of disordered divalent cation transport being at least part of the basic pathogenesis underlying diabetic nephropathy.

  14. How to distinguish conformational selection and induced fit based on chemical relaxation rates

    CERN Document Server

    Paul, Fabian


    Protein binding often involves conformational changes. Important questions are whether a conformational change occurs prior to a binding event ('conformational selection') or after a binding event ('induced fit'), and how conformational transition rates can be obtained from experiments. In this article, we present general results for the chemical relaxation rates of conformational-selection and induced-fit binding processes that hold for all concentrations of proteins and ligands and, thus, go beyond the standard pseudo-first-order approximation of large ligand concentration. These results allow to distinguish conformational-selection from induced-fit processes - also in cases in which such a distinction is not possible under pseudo-first-order conditions - and to extract conformational transition rates of proteins from chemical relaxation data.

  15. Chemically induced transition phenomena in polyurethanes as seen from generalized mode Grueneisen parameters

    Energy Technology Data Exchange (ETDEWEB)

    Mueller, U; Philipp, M; Bactavatchalou, R; Sanctuary, R; Baller, J; Zielinski, B; Krueger, J K [Laboratoire de Physique des Materiaux, Universite du Luxembourg, 162A, Avenue de la Faiencerie, L-1115 (Luxembourg); Possart, W; Alnot, P [Laboratoire Europeen de Recherche, Universitaire Saarland-Lorraine (Luxembourg)], E-mail:


    Many phenomenological properties of reactive polymers like polyurethanes increase or decrease continuously in the course of the curing process before saturating at the end of the chemical reaction. This holds true for instance for the mass density, the refractive index, the chemical turnover and the hypersonic properties. The reason for this monotone behaviour is that the chemical reaction behaves like a continuous succession of irreversible phase transitions. These transitions are superposed by the sol-gel transition and possibly by the chemically induced glass transition, with the drawback that the latter two highlighted transitions are often hidden by the underlying curing process. In this work we propose generalized mode Grueneisen parameters as an alternative probe for elucidating the polymerization process itself and the closely related transition phenomena. As a model system we use polyurethane composed of a diisocyanate and varying ratios of difunctional and trifunctional alcohols.


    Energy Technology Data Exchange (ETDEWEB)



    In recent years, several new interesting phenomena have been discovered when studying the interaction of sulphur with bimetallic surfaces using the modern techniques of surface science. Very small amounts of sulphur can induce dramatic changes in the morphology of bimetallic surfaces. The electronic perturbations associated with the formation of a heteronuclear metal-metal bond affect the reactivity of the bonded metals toward sulphur. This can be a very important issue to consider when trying to minimize the negative effects of sulphur poisoning or dealing with the design of desulfurization catalysts.

  17. Tribochemical interaction between nanoparticles and surfaces of selective layer during chemical mechanical polishing

    Energy Technology Data Exchange (ETDEWEB)

    Ilie, Filip, E-mail: [Polytechnic University of Bucharest, Department of Machine Elements and Tribology (Romania)


    Nanoparticles have been widely used in polish slurries such as those in the chemical mechanical polishing (CMP) process. For understanding the mechanisms of CMP, an atomic force microscope (AFM) is used to characterize polished surfaces of selective layers, after a set of polishing experiments. To optimize the CMP polishing process, one needs to get information on the interaction between the nano-abrasive slurry nanoparticles and the surface of selective layer being polished. The slurry used in CMP process of the solid surfaces is slurry with large nanoparticle size colloidal silica sol nano-abrasives. Silica sol nano-abrasives with large nanoparticle are prepared and characterized by transmission electron microscopy, particles colloidal size, and Zeta potential in this paper. The movement of nanoparticles in liquid and the interaction between nanoparticles and solid surfaces coating with selective layer are very important to obtain an atomic alloy smooth surface in the CMP process. We investigate the nanoparticle adhesion and removal processes during CMP and post-CMP cleaning. The mechanical interaction between nanoparticles and the wafer surface was studied using a microcontact wear model. This model considers the nanoparticle effects between the polishing interfaces during load balancing. Experimental results on polishing and cleaning are compared with numerical analysis. This paper suggests that during post-CMP cleaning, a combined effort in chemical and mechanical interaction (tribochemical interactions) would be effective in removal of small nanoparticles during cleaning. For large nanoparticles, more mechanical forces would be more effective. CMP results show that the removal rate has been improved to 367 nm/min and root mean square (RMS) of roughness has been reduced from 4.4 to 0.80 nm. Also, the results show that the silica sol nano-abrasives about 100 nm are of higher stability (Zeta potential is −65 mV) and narrow distribution of nanoparticle

  18. Thermal, chemical and pH induced unfolding of turmeric root lectin: modes of denaturation.

    Directory of Open Access Journals (Sweden)

    Himadri Biswas

    Full Text Available Curcuma longa rhizome lectin, of non-seed origin having antifungal, antibacterial and α-glucosidase inhibitory activities, forms a homodimer with high thermal stability as well as acid tolerance. Size exclusion chromatography and dynamic light scattering show it to be a dimer at pH 7, but it converts to a monomer near pH 2. Circular dichroism spectra and fluorescence emission maxima are virtually indistinguishable from pH 7 to 2, indicating secondary and tertiary structures remain the same in dimer and monomer within experimental error. The tryptophan environment as probed by acrylamide quenching data yielded very similar data at pH 2 and pH 7, implying very similar folding for monomer and dimer. Differential scanning calorimetry shows a transition at 350.3 K for dimer and at 327.0 K for monomer. Thermal unfolding and chemical unfolding induced by guanidinium chloride for dimer are both reversible and can be described by two-state models. The temperatures and the denaturant concentrations at which one-half of the protein molecules are unfolded, are protein concentration-dependent for dimer but protein concentration-independent for monomer. The free energy of unfolding at 298 K was found to be 5.23 Kcal mol-1 and 14.90 Kcal mol-1 for the monomer and dimer respectively. The value of change in excess heat capacity upon protein denaturation (ΔCp is 3.42 Kcal mol-1 K-1 for dimer. The small ΔCp for unfolding of CLA reflects a buried hydrophobic core in the folded dimeric protein. These unfolding experiments, temperature dependent circular dichroism and dynamic light scattering for the dimer at pH 7 indicate its higher stability than for the monomer at pH 2. This difference in stability of dimeric and monomeric forms highlights the contribution of inter-subunit interactions in the former.

  19. Dominance from the perspective of gene-gene and gene-chemical interactions. (United States)

    Gladki, Arkadiusz; Zielenkiewicz, Piotr; Kaczanowski, Szymon


    In this study, we used genetic interaction (GI) and gene-chemical interaction (GCI) data to compare mutations with different dominance phenotypes. Our analysis focused primarily on Saccharomyces cerevisiae, where haploinsufficient genes (HI; genes with dominant loss-of-function mutations) were found to be participating in gene expression processes, namely, the translation and regulation of gene transcription. Non-ribosomal HI genes (mainly regulators of gene transcription) were found to have more GIs and GCIs than haplosufficient (HS) genes. Several properties seem to lead to the enrichment of interactions, most notably, the following: importance, pleiotropy, gene expression level and gene expression variation. Importantly, after these properties were appropriately considered in the analysis, the correlation between dominance and GI/GCI degrees was still observed. Strikingly, for the GCIs of heterozygous strains, haploinsufficiency was the only property significantly correlated with the number of GCIs. We found ribosomal HI genes to be depleted in GIs/GCIs. This finding can be explained by their high variation in gene expression under different genetic backgrounds and environmental conditions. We observed the same distributions of GIs among non-ribosomal HI, ribosomal HI and HS genes in three other species: Schizosaccharomyces pombe, Drosophila melanogaster and Homo sapiens. One potentially interesting exception was the lack of significant differences in the degree of GIs between non-ribosomal HI and HS genes in Schizosaccharomyces pombe.

  20. Chemical modification of SWNT alters in vitro cell-SWNT interactions. (United States)

    Nimmagadda, Aditya; Thurston, Karen; Nollert, Matthias U; McFetridge, Peter S


    Single-walled carbon nanotubes (SWNT) have been the focus of considerable attention as a material with extraordinary mechanical and electrical properties. SWNT have been proposed in a number of biomedical applications, including neural, bone, and dental tissue engineering. In these applications, it is clear that surrounding tissues will come into surface contact with SWNT composites, and compatibility between SWNT and host cells must be addressed. This investigation describes the gross physical and chemical effects of different SWNT preparations on in vitro cell viability and metabolic activity. Three different SWNT preparations were analyzed: as purchased (AP-NT), purified (PUR-NT), and functionalized with glucosamine (GA-NT), over concentrations of 0.001-1.0% (wt/vol). With the exception of the lowest SWNT concentrations, increasing concentrations of SWNT resulted in a decrease of cell viability, which was dependent on SWNT preparation. The metabolic activity of 3T3 cells was also dependent on SWNT preparation and concentration. These investigations have shown that these SWNT preparations have significant effects on in vitro cellular function that cannot be attributed to one factor alone, but are more likely the result of several unfavorable interactions. Effects, such as destabilizing the cell membrane, soluble toxic contaminants, and limitations in mass transfer as the SWNT coalesce into sheets, may all play a role in these interactions. Using comprehensive purification processes and modifying the NT-surface chemistry to introduce functional groups or reduce hydrophobicity or both, these interactions can be significantly improved.

  1. The relationship between chemical-induced kidney weight increases and kidney histopathology in rats. (United States)

    Craig, Evisabel A; Yan, Zhongyu; Zhao, Q Jay


    The kidney is a major site of chemical excretion, which results in its propensity to exhibit chemically-induced toxicological effects at a higher rate than most other organs. Although the kidneys are often weighed in animal toxicity studies, the manner in which these kidney weight measurements are interpreted and the value of this information in predicting renal damage remains controversial. In this study we sought to determine whether a relationship exists between chemically-induced kidney weight changes and renal histopathological alterations. We also examined the relative utility of absolute and relative (kidney-to-body weight ratio) kidney weight in the prediction of renal toxicity. For this, data extracted from oral chemical exposure studies in rats performed by the National Toxicology Program were qualitatively and quantitatively evaluated. Our analysis showed a statistically significant correlation between absolute, but not relative, kidney weight and renal histopathology in chemically-treated rats. This positive correlation between absolute kidney weight and histopathology was observed even with compounds that statistically decreased terminal body weight. Also, changes in absolute kidney weight, which occurred at subchronic exposures, were able to predict the presence or absence of kidney histopathology at both subchronic and chronic exposures. Furthermore, most increases in absolute kidney weight reaching statistical significance (irrespective of the magnitude of change) were found to be relevant for the prediction of histopathological changes. Hence, our findings demonstrate that the evaluation of absolute kidney weight is a useful method for identifying potential renal toxicants.

  2. In vivo regulation of erythropoiesis by chemically inducible dimerization of the erythropoietin receptor intracellular domain.

    Directory of Open Access Journals (Sweden)

    Norio Suzuki

    Full Text Available Erythropoietin (Epo and its receptor (EpoR are required for the regulation of erythropoiesis. Epo binds to the EpoR homodimer on the surface of erythroid progenitors and erythroblasts, and positions the intracellular domains of the homodimer to be in close proximity with each other. This conformational change is sufficient for the initiation of Epo-EpoR signal transduction. Here, we established a system of chemically regulated erythropoiesis in transgenic mice expressing a modified EpoR intracellular domain (amino acids 247-406 in which dimerization is induced using a specific compound (chemical inducer of dimerization, CID. Erythropoiesis is reversibly induced by oral administration of the CID to the transgenic mice. Because transgene expression is limited to hematopoietic cells by the Gata1 gene regulatory region, the effect of the CID is limited to erythropoiesis without adverse effects. Additionally, we show that the 160 amino acid sequence is the minimal essential domain of EpoR for intracellular signaling of chemically inducible erythropoiesis in vivo. We propose that the CID-dependent dimerization system combined with the EpoR intracellular domain and the Gata1 gene regulatory region generates a novel peroral strategy for the treatment of anemia.

  3. Bromophenacyl bromide, a phospholipase A2 inhibitor attenuates chemically induced gastroduodenal ulcers in rats

    Institute of Scientific and Technical Information of China (English)

    Mohammad Tariq; Ibrahim Elfaki; Haseeb Ahmad Khan; Mohammad Arshaduddin; Samia Sobki; Meshal Al Moutaery


    AIM: To study the effect of bromophenacyl bromide (BPB), a phospholipase A2 inhibitor on gastric secretion and to protect chemically induced gastric and duodenal ulcers in rats.METHODS: Acid secretion studies were undertaken in pylorus-ligated rats with BPB treatment (0, 5, 15 and 45 mg/kg). Gastric and duodenal lesions in the rats were induced by ethanol and cysteamine respectively. The levels of gastric wall mucus, nonprotein sulfhydryls (NPSH) and myeloperoxidase (MPO) were also measured in the glandular stomach of rats following ethanol induced gastric lesions.RESULTS: BPB produced a dose-dependent inhibition of gastric acid secretion and acidity in rats. Pretreatment with BPB significantly attenuated the formation of ethanol induced gastric lesion. BPB also protected intestinal mucosa against cysteamine-induced duodenal ulcers.The antiulcer activity of BPB was associated with significant inhibition of ethanol-induced depletion of gastric wall mucus, NP-SH and MPO. These findings pointed towards the mediation of sulfhydryls in BPB induced gastrointestinal cytoprotection.CONCLUSION: BPB possesses significant antiulcer and cytoprotective activity against experimentally induced gastroduodenal lesions.

  4. Parameter-free determination of actual temperature at chemical freeze-out in nuclear interactions (United States)

    Panagiotou, A. D.; Mavromanolakis, G.; Tzoulis, J.


    We propose a method to determine the actual temperature at chemical freeze-out in relativistic nucleus-nucleus collisions, using the experimental μq/T and μs/T values, obtained from strange particle ratios. We employ the Hadron Gas formalism, assuming only local thermal equilibration, to relate the quarkchemical potential and temperature. This relation constrains the allowed values of μq/T, μs/T and T, enabling the determination of the actual temperature. Comparison of the inverse slope parameter of the mT-distributions with the actual temperature determines the transverse flow velocity of the fireball matter. Knowledge of these quantities is essential in determining the EoS of nuclear matter and in evaluating interactions with regard to a possible phase transition to QGP.

  5. Electronic inhomogeneities in graphene: the role of the substrate interaction and chemical doping

    Directory of Open Access Journals (Sweden)

    G. Rubio-Bollinger


    Full Text Available We probe the local inhomogeneities of the electronicproperties of graphene at the nanoscale usingscanning probe microscopy techniques. First, wefocus on the study of the electronic inhomogeneitiescaused by the graphene-substrate interaction ingraphene samples exfoliated on silicon oxide. Wefind that charged impurities, present in the graphenesubstrateinterface, perturb the carrier densitysignificantly and alter the electronic properties ofgraphene. This finding helps to understand theobserved device-to-device variation typically observedin graphene-based electronic devices. Second, weprobe the effect of chemical modification in theelectronic properties of graphene, grown by chemicalvapour deposition on nickel. We find that both thechemisorption of hydrogen and the physisorption ofporphyrin molecules strongly depress theconductance at low bias indicating the opening of abandgap in graphene, paving the way towards thechemical engineering of the electronic properties ofgraphene.

  6. The herbicide atrazine induces hyperactivity and compromises tadpole detection of predator chemical cues. (United States)

    Ehrsam, Mackenzie; Knutie, Sarah A; Rohr, Jason R


    The ability to detect chemical cues is often critical for freshwater organisms to avoid predation and find food and mates. In particular, reduced activity and avoidance of chemical cues signaling predation risk are generally adaptive behaviors that reduce prey encounter rates with predators. The present study examined the effects of the common herbicide atrazine on the ability of Cuban tree frog (Osteopilus septentrionalis) tadpoles to detect and respond to chemical cues from larval dragonfly (Libellulidae sp.) predators. Tadpoles exposed to an estimated environmental concentration of atrazine (calculated using US Environmental Protection Agency software; measured concentration, 178 μg/L) were significantly hyperactive relative to those exposed to solvent control. In addition, control tadpoles significantly avoided predator chemical cues, but tadpoles exposed to atrazine did not. These results are consistent with previous studies that have demonstrated that ecologically relevant concentrations of atrazine can induce hyperactivity and impair the olfactory abilities of other freshwater vertebrates. The authors call for additional studies examining the role of chemical contaminants in disrupting chemical communication and the quantification of subsequent impacts on the fitness and population dynamics of wildlife. Environ Toxicol Chem 2016;35:2239-2244. © 2016 SETAC.

  7. Chemical interaction between polyphenols and a cysteinyl thiol under radical oxidation conditions. (United States)

    Fujimoto, Aya; Masuda, Toshiya


    Chemical interaction between polyphenols and thiols was investigated under radical oxidation conditions using a model cysteinyl thiol derivative, N-benzoylcysteine methyl ester. The radical oxidation was carried out with a stoichiometric amount of 2,2-diphenyl-1-picrylhydrazyl (DPPH), and the decreases in the amounts of polyphenols and the thiol were measured by HPLC analysis. Cross-coupling products between various polyphenols and the thiol were examined by LC-MS in reactions that showed decreases in both the polyphenols and the thiol. The LC-MS results indicated that three phenolic acid esters (methyl caffeate, methyl dihydrocaffeate, and methyl protocatechuate) and six flavonoids (kaempferol, myricetin, luteolin, morin, taxifolin, and catechin) gave corresponding thiol adducts, whereas three polyphenols (methyl ferulate, methyl sinapate, and quercetin) gave only dimers or simple oxidation products without thiol substituents. Thiol adducts of the structurally related compounds methyl caffeate and methyl dihydrocaffeate were isolated, and their chemical structures were determined by NMR analysis. The mechanism for the thiol addition was discussed on the basis of the structures of the products.

  8. Dimorphic placental stress: A repercussion of interaction between endocrine disrupting chemicals (EDCs) and fetal sex. (United States)

    Sood, Surbhi; Shekhar, Sudhanshu; Santosh, Winkins


    Placental homeostasis is critical for fetal development as it determines the health of mother and fetus during pregnancy and in later life. Interestingly even the fetus, in a sexually dimorphic manner, influences the pedantic growth and development of placenta. Although placenta is thought to act as a protective barrier against chemical exposures, certain endocrine disrupting chemicals (EDCs) that are circulating in mother's blood tend to cross placenta. These EDCs have been reported to cause changes in expression levels of certain genes, immunogenic factors and non-coding RNAs such as micro RNA (miRNA) and long non-coding RNA (lncRNA) leading to placental stress. We hypothesize that these changes in placenta occur in a sexually dimorphic manner as a result of interaction between EDC exposure and fetal sex. Therefore, we propose that the ability of placenta to respond and buffer EDC exposure depends on fetal sex and, hence the EDC associated disease susceptibility of one sex differs from the other.

  9. Interactions of pathogens and irritant chemicals in land-applied sewage sludges (biosolids

    Directory of Open Access Journals (Sweden)

    Novak Marc E


    Full Text Available Abstract Background Fertilisation of land with processed sewage sludges, which often contain low levels of pathogens, endotoxins, and trace amounts of industrial and household chemicals, has become common practice in Western Europe, the US, and Canada. Local governments, however, are increasingly restricting or banning the practice in response to residents reporting adverse health effects. These self-reported illnesses have not been studied and methods for assessing exposures of residential communities to contaminants from processed sewage sludges need to be developed. Methods To describe and document adverse effects reported by residents, 48 individuals at ten sites in the US and Canada were questioned about their environmental exposures and symptoms. Information was obtained on five additional cases where an outbreak of staphylococcal infections occurred near a land application site in Robesonia, PA. Medical records were reviewed in cases involving hospitalisation or other medical treatment. Since most complaints were associated with airborne contaminants, an air dispersion model was used as a means for potentially ruling out exposure to sludge as the cause of adverse effects. Results Affected residents lived within approximately 1 km of land application sites and generally complained of irritation (e.g., skin rashes and burning of the eyes, throat, and lungs after exposure to winds blowing from treated fields. A prevalence of Staphylococcus aureus infections of the skin and respiratory tract was found. Approximately 1 in 4 of 54 individuals were infected, including 2 mortalities (septicaemia, pneumonia. This result was consistent with the prevalence of S. aureus infections accompanying diaper rashes in which the organism, which is commonly found in the lower human colon, tends to invade irritated or inflamed tissue. Conclusions When assessing public health risks from applying sewage sludges in residential areas, potential interactions of


    CERN Multimedia

    Medical Service


    It is reminded that all persons who use chemicals must inform CERN's Chemistry Service (TIS-GS-GC) and the CERN Medical Service (TIS-ME). Information concerning their toxicity or other hazards as well as the necessary individual and collective protection measures will be provided by these two services. Users must be in possession of a material safety data sheet (MSDS) for each chemical used. These can be obtained by one of several means : the manufacturer of the chemical (legally obliged to supply an MSDS for each chemical delivered) ; CERN's Chemistry Service of the General Safety Group of TIS ; for chemicals and gases available in the CERN Stores the MSDS has been made available via EDH either in pdf format or else via a link to the supplier's web site. Training courses in chemical safety are available for registration via HR-TD. CERN Medical Service : TIS-ME :73186 or Chemistry Service : TIS-GS-GC : 78546

  11. Chemical leucoderma induced by ear-ring stoppers made of polyvinyl chloride

    Directory of Open Access Journals (Sweden)

    Reena Sharma


    Full Text Available We report a case of chemical leucoderma (CL in a 15-year-old girl, who developed patterned depigmentation at the back of both ear lobules after contact with plastic ear-ring stoppers made of polyvinyl chloride (PVC after continuous use for 6-7 months. Patch test with Indian standard series and cosmetic series was negative after 48 h, but she refused patch testing for extended duration as the possibility of induced depigmentation at the test site was unacceptable to her. To the best of our knowledge, this is the first report of plastic ear-ring stopper induced CL.

  12. Modelling biological and chemically induced precipitation of calcium phosphate in enhanced biological phosphorus removal systems. (United States)

    Barat, R; Montoya, T; Seco, A; Ferrer, J


    The biologically induced precipitation processes can be important in wastewater treatment, in particular treating raw wastewater with high calcium concentration combined with Enhanced Biological Phosphorus Removal. Currently, there is little information and experience in modelling jointly biological and chemical processes. This paper presents a calcium phosphate precipitation model and its inclusion in the Activated Sludge Model No 2d (ASM2d). The proposed precipitation model considers that aqueous phase reactions quickly achieve the chemical equilibrium and that aqueous-solid change is kinetically governed. The model was calibrated using data from four experiments in a Sequencing Batch Reactor (SBR) operated for EBPR and finally validated with two experiments. The precipitation model proposed was able to reproduce the dynamics of amorphous calcium phosphate (ACP) formation and later crystallization to hydroxyapatite (HAP) under different scenarios. The model successfully characterised the EBPR performance of the SBR, including the biological, physical and chemical processes.

  13. Plant flavonol isorhamnetin attenuates chemically induced inflammatory bowel disease via a PXR-dependent pathway


    Dou, Wei; Zhang, Jingjing; Li, Hao; Kortagere, Sandhya; Sun, Katherine; Ding, Lili; Ren, Gaiyan; Wang, Zhengtao; Mani, Sridhar


    Isorhamnetin is an O-methylated flavonol present in fruit and vegetables. We recently reported the identification of isorhamnetin as an activator of the human pregnane X receptor (PXR), a known target for abrogating inflammation in inflammatory bowel disease (IBD). The current study investigated the role of isorhamnetin as a putative mouse PXR activator in ameliorating chemically induced IBD. Using two different models (Ulcerative colitis-like and Crohn’s disease-like) of experimental IBD in ...

  14. Chemical and molecular aspects on interactions of galanthamine and its derivatives with cholinesterases. (United States)

    Gulcan, Hayrettin O; Orhan, Ilkay E; Sener, Bilge


    Dual action of galanthamine as potent cholinesterase inhibitor and nicotinic modulator has attracted a great attention to be used in the treatment of AD. Consequently, galanthamine, a natural alkaloid isolated from a Galanthus species (snowdrop, Amaryllidaceae), has become an attractive model compound for synthesis of its novel derivatives to discover new drug candidates. Numerous studies have been done to elucidate interactions between galanthamine and its different derivatives and the enzymes; acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) using in vitro and in silico experimental models. The in vitro studies revealed that galanthamine inhibits AChE in strong, competitive, long-acting, and reversible manner as well as BChE, although its selectivity towards AChE is much higher than BChE. The in silico studies carried out by employing molecular docking experiments as well as molecular dynamics simulations pointed out to existence of strong interactions of galanthamine with the active gorge of AChE, mostly of Torpedo californica (the Pasific electric ray) origin. In this review, we evaluate the mainstays of cholinesterase inhibitory action of galanthamine and its various derivatives from the point of view of chemical and molecular aspects.

  15. Interactions between ingredients in IMX-101: Reactive Chemical Processes Control Insensitive Munitions Properties

    Energy Technology Data Exchange (ETDEWEB)

    Maharrey, Sean P.; Wiese-Smith, Deneille; Highley, Aaron M.; Behrens, Richard,; Kay, Jeffrey J


    Simultaneous Thermogravimetric Modulated Beam Mass Spectrometry (STMBMS) measurements have been conducted on a new Insensitive Munitions (IM) formulation. IMX-101 is the first explosive to be fully IM qualified under new NATO STANAG guidelines for fielded munitions. The formulation uses dinitroanisole (DNAN) as a new melt cast material to replace TNT, and shows excellent IM performance when formulated with other energetic ingredients. The scope of this work is to explain this superior IM performance by investigating the reactive processes occurring in the material when subjected to a well-controlled thermal environment. The dominant reactive processes observed were a series of complex chemical interactions between the three main ingredients (DNAN, NQ, and NTO) that occurs well below the onset of the normal decomposition process of any of the individual ingredients. This process shifts the thermal response of the formulations to a much lower temperature, where the kinetically controlled reaction processes are much slower. This low temperature shift has the effect of allowing the reactions to consume the reactive solids (NQ, NTO) well before the reaction rates increase and reach thermal runaway, resulting in a relatively benign response to the external stimuli. The main findings on the interaction processes are presented.

  16. Chemical synthesis of hydrocarbon-stapled peptides for protein interaction research and therapeutic targeting. (United States)

    Bird, Gregory H; Crannell, W Christian; Walensky, Loren D


    The peptide α-helix represents one of nature's most featured protein shapes and is employed in a diversity of protein architectures, from the cytoskeletal infrastructure to the most intimate contact points between crucial signaling proteins. By installing an all-hydrocarbon crosslink into native sequences, the shape and biological activity of natural peptide α-helices can be recapitulated, yielding a chemical toolbox that can be used both to interrogate the protein interactome and to modulate interaction networks for potential therapeutic benefit. Here, current methodology for synthesizing stabilized α-helices (SAH) corresponding to key protein interaction domains is described. A stepwise approach is taken for the production of crosslinking non-natural amino acids, incorporation of the residues into peptide templates, and application of ruthenium-catalyzed ring-closing metathesis to generate hydrocarbon-stapled peptides. Through facile derivatization and functionalization steps, SAHs can be tailored for a broad range of applications in biochemical, structural, proteomic, cellular, and in vivo studies. Curr. Protoc. Chem. Biol. 3:99-117 © 2011 by John Wiley & Sons, Inc.

  17. Experimental studies of thermal and chemical interactions between oxide and silicide nuclear fuels with water

    Energy Technology Data Exchange (ETDEWEB)

    farahani, A.A.; Corradini, M.L. [Univ. of Wisconsi, Madison, WI (United States)


    Given some transient power/cooling mismatch is a nuclear reactor and its inability to establish the necessary core cooling, energetic fuel-coolant interactions (FCI`s commonly called `vapor explosions`) could occur as a result of the core melting and coolant contact. Although a large number of studies have been done on energetic FCI`s, very few experiments have been performed with the actual fuel materials postulated to be produced in severe accidents. Because of the scarcity of well-characterized FCI data for uranium allows in noncommercial reactors (cermet and silicide fuels), we have conducted a series of experiments to provide a data base for the foregoing materials. An existing 1-D shock-tube facility was modified to handle depleted radioactive materials (U{sub 3}O{sub 8}-Al, and U{sub 3}Si{sub 2}-Al). Our objectives have been to determine the effects of the initial fuel composition and temperature and the driving pressure (triggering) on the explosion work output, dynamic pressures, transient temperatures, and the hydrogen production. Experimental results indicate limited energetics, mainly thermal interactions, for these fuel materials as compared to aluminum where more chemical reactions occur between the molten aluminum and water.

  18. Bioanalytical evidence that chemicals in tattoo ink can induce adaptive stress responses. (United States)

    Neale, Peta A; Stalter, Daniel; Tang, Janet Y M; Escher, Beate I


    Tattooing is becoming increasingly popular, particularly amongst young people. However, tattoo inks contain a complex mixture of chemical impurities that may pose a long-term risk for human health. As a first step towards the risk assessment of these complex mixtures we propose to assess the toxicological hazard potential of tattoo ink chemicals with cell-based bioassays. Targeted modes of toxic action and cellular endpoints included cytotoxicity, genotoxicity and adaptive stress response pathways. The studied tattoo inks, which were extracted with hexane as a proxy for the bioavailable fraction, caused effects in all bioassays, with the red and yellow tattoo inks having the greatest response, particularly inducing genotoxicity and oxidative stress response endpoints. Chemical analysis revealed the presence of polycyclic aromatic hydrocarbons in the tested black tattoo ink at concentrations twice the recommended level. The detected polycyclic aromatic hydrocarbons only explained 0.06% of the oxidative stress response of the black tattoo ink, thus the majority of the effect was caused by unidentified components. The study indicates that currently available tattoo inks contain components that induce adaptive stress response pathways, but to evaluate the risk to human health further work is required to understand the toxicokinetics of tattoo ink chemicals in the body.

  19. Thermochemical model for shock-induced chemical reactions in porous thermite: The heat detonation model

    Energy Technology Data Exchange (ETDEWEB)

    Boslough, M.B.


    A thermochemical model has been developed that treats a shock-induced solid state chemical reaction as a special type of detonation, called a ''heat detonation'' to distinguish it from an ordinary explosive detonation and describe the final form that the chemical energy takes. According to shock temperature measurements, chemical energy can be released from porous reactive solids on a time scale shorter than shock-transit times in laboratory samples. By comparing the experimental shock temperature for porous thermite to that calculated by the model, the amount of thermite reacted when shocked to about 4 GPa was estimated to be between 60 and 70%. Calculated shock temperatures are extremely strong functions of the extent of reaction, but are relatively insensitive to the initial porosity and amount of volatile impurities. Thus, shock temperature measurements are the most useful for real-time studies of shock-induced exothermic chemical reactions in solids. 11 refs., 5 figs., 1 tab.

  20. How soil organic matter composition controls hexachlorobenzene-soil-interactions: adsorption isotherms and quantum chemical modeling. (United States)

    Ahmed, Ashour A; Kühn, Oliver; Aziz, Saadullah G; Hilal, Rifaat H; Leinweber, Peter


    Hazardous persistent organic pollutants (POPs) interact in soil with the soil organic matter (SOM) but this interaction is insufficiently understood at the molecular level. We investigated the adsorption of hexachlorobenzene (HCB) on soil samples with systematically modified SOM. These samples included the original soil, the soil modified by adding a hot water extract (HWE) fraction (soil+3 HWE and soil+6 HWE), and the pyrolyzed soil. The SOM contents increased in the order pyrolyzed soilchemical composition between the soil samples suggested that alkylated aromatic, phenol, and lignin monomer compounds contributed most to the HCB adsorption. To obtain a molecular level understanding, a test set has been developed on the basis of elemental analysis which comprises 32 representative soil constituents. The calculated binding energy for HCB with each representative system shows that HCB binds to SOM stronger than to soil minerals. For SOM, HCB binds to alkylated aromatic, phenols, lignin monomers, and hydrophobic aliphatic compounds stronger than to polar aliphatic compounds confirming the above adsorption isotherms. Moreover, quantitative structure-activity relationship (QSAR) of the binding energy with independent physical properties of the test set systems for the first time indicated that the polarizability, the partial charge on the carbon atoms, and the molar volume are the most important properties controlling HCB-SOM interactions.

  1. HM{sup +}–RG complexes (M = group 2 metal; RG = rare gas): Physical vs. chemical interactions

    Energy Technology Data Exchange (ETDEWEB)

    Harris, Joe P.; Dodson, Hannah; Wright, Timothy G., E-mail: [School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD (United Kingdom); Breckenridge, W. H. [Department of Chemistry, University of Utah, Salt Lake City, Utah 84112 (United States)


    Previous work on the HM{sup +}–He complexes (M = Be–Ra) has been extended to the cases of the heavier rare gas atoms, HM{sup +}–RG (RG = Ne–Rn). Optimized geometries and harmonic vibrational frequencies have been calculated using MP2 theory and quadruple-ζ quality basis sets. Dissociation energies for the loss of the rare gas atom have been calculated at these optimized geometries using coupled cluster with single and double excitations and perturbative triples, CCSD(T)theory, extrapolating interaction energies to the basis set limit. Comparisons are made between the present data and the previously obtained helium results, as well as to those of the bare HM{sup +} molecules; furthermore, comparisons are made to the related M{sup +}–RG and M{sup 2+}–RG complexes. Partial atomic charge analyses have also been undertaken, and these used to test a simple charge-induced dipole model. Molecular orbital diagrams are presented together with contour plots of the natural orbitals from the quadratic configuration with single and double excitations (QCISD) density. The conclusion is that the majority of these complexes are physically bound, with very little sharing of electron density; however, for M = Be, and to a lesser extent M = Mg, some evidence for chemical effects is seen in HM{sup +}–RG complexes involving RG atoms with the higher atomic numbers.

  2. Interactions of physical, chemical, and biological weather calling for an integrated approach to assessment, forecasting, and communication of air quality. (United States)

    Klein, Thomas; Kukkonen, Jaakko; Dahl, Aslög; Bossioli, Elissavet; Baklanov, Alexander; Vik, Aasmund Fahre; Agnew, Paul; Karatzas, Kostas D; Sofiev, Mikhail


    This article reviews interactions and health impacts of physical, chemical, and biological weather. Interactions and synergistic effects between the three types of weather call for integrated assessment, forecasting, and communication of air quality. Today's air quality legislation falls short of addressing air quality degradation by biological weather, despite increasing evidence for the feasibility of both mitigation and adaptation policy options. In comparison with the existing capabilities for physical and chemical weather, the monitoring of biological weather is lacking stable operational agreements and resources. Furthermore, integrated effects of physical, chemical, and biological weather suggest a critical review of air quality management practices. Additional research is required to improve the coupled modeling of physical, chemical, and biological weather as well as the assessment and communication of integrated air quality. Findings from several recent COST Actions underline the importance of an increased dialog between scientists from the fields of meteorology, air quality, aerobiology, health, and policy makers.

  3. Polyelectrolyte (PE) induced interactions between Charged and zwitterionic Colloids (United States)

    Pryamitsyn, Victor; Ganesan, Venkat


    A numerical self-consistent field (SCF) theory approach was developed for studying mixture of polyelectrolytes with charged and uncharged nanoparticles. Such an approach was used to analyze within the mean-field limit the polyelectrolyte-mediated effective interactions between the particles. The system considered allows for the local PE and particle charges to be defined by the local concentration of ionizable on groups on the particles and polyelectrolytes, ambient conditions like pH and the local electrostatic potential. Calculation of the free energy of a system of one, two and three particles in the polyelectrolyte solution allowdd us to calculate the particle insertion free energy, two and three body particle-particle interactions as a function of the properties of solution, polymer-particle interactions and the particle size. For the situation involving acidic PE and a base type positively charged particles, the PE mediated particle-particle interaction is purely repulsive for the larger particle-particle distances at low polymer concentrations. At short-particle particle distances and/or higher polyelectrolyte concentrations the particle-particle interaction becomes a depletion-type attraction. For Zwitterionic positively chaged paticles particles we have found a a range

  4. Induced motion of domain walls in multiferroics with quadratic interaction

    Energy Technology Data Exchange (ETDEWEB)

    Gerasimchuk, Victor S., E-mail: [National Technical University of Ukraine “Kyiv Polytechnic Institute”, Peremohy Avenue 37, 03056 Kiev (Ukraine); Shitov, Anatoliy A., E-mail: [Donbass National Academy of Civil Engineering, Derzhavina Street 2, 86123 Makeevka, Donetsk Region (Ukraine)


    We theoretically study the dynamics of 180-degree domain wall of the ab-type in magnetic materials with quadratic magnetoelectric interaction in external alternating magnetic and electric fields. The features of the oscillatory and translational motions of the domain walls and stripe structures depending on the parameters of external fields and characteristics of the multiferroics are discussed. The possibility of the domain walls drift in a purely electric field is established. - Highlights: • We study DW and stripe DS in multiferroics with quadratic magnetoelectric interaction. • We build up the theory of oscillatory and translational (drift) DW and DS motion. • DW motion can be caused by crossed alternating electric and magnetic fields. • DW motion can be caused by alternating “pure” electric field. • DW drift velocity is formed by the AFM and Dzyaloshinskii interaction terms.

  5. Atomic Interaction Effects on Electromagnetically Induced Transparency and Slow Light in Ultracold Bose Gas

    Institute of Scientific and Technical Information of China (English)

    胡正峰; 杜春光; 李代军; 李师群


    We investigate electromagnetically induced transparency and slow group velocity of light in ultracold Bose gas with a two-photon Raman process. The properties of electromagnetically induced transparency and light speed can be changed by controlling the atomic interaction. Atomic interaction can be used as a knob to control the optical properties of atomic media. This can be realized in experiment by using the Feshbach resonance technique.

  6. Interaction-induced topological insulator states in strained graphene. (United States)

    Abanin, D A; Pesin, D A


    The electronic properties of graphene can be manipulated via mechanical deformations, which opens prospects for both studying the Dirac fermions in new regimes and for new device applications. Certain natural configurations of strain generate large nearly uniform pseudomagnetic fields, which have opposite signs in the two valleys, and give rise to flat spin- and valley-degenerate pseudo-Landau levels (PLLs). Here we consider the effect of the Coulomb interactions in strained graphene with a uniform pseudomagnetic field. We show that the spin or valley degeneracies of the PLLs get lifted by the interactions, giving rise to topological insulator states. In particular, when a nonzero PLL is quarter or three-quarter filled, an anomalous quantum Hall state spontaneously breaking time-reversal symmetry emerges. At half-filled PLLs, a weak spin-orbital interaction stabilizes the time-reversal-symmetric quantum spin-Hall state. These many-body states are characterized by the quantized conductance and persist to a high temperature scale set by the Coulomb interactions, which we estimate to be a few hundreds Kelvin at moderate strain values. At fractional fillings, fractional quantum Hall states breaking valley symmetry emerge. These results suggest a new route to realizing robust topological states in mesoscopic graphene.

  7. Interaction chromatography for characterization and large-scale fractionation of chemically heterogeneous copolymers (United States)

    Han, Junwon

    The remarkable development of polymer synthesis techniques to make complex polymers with controlled chain architectures has inevitably demanded the advancement of polymer characterization tools to analyze the molecular dispersity in polymeric materials beyond size exclusion chromatography (SEC). In particular, man-made synthetic copolymers that consist of more than one monomer type are disperse mixtures of polymer chains that have distributions in terms of both chemical heterogeneity and chain length (molar mass). While the molecular weight distribution has been quite reliably estimated by the SEC, it is still challenging to properly characterize the chemical composition distribution in the copolymers. Here, I have developed and applied adsorption-based interaction chromatography (IC) techniques as a promising tool to characterize and fractionate polystyrene-based block, random and branched copolymers in terms of their chemical heterogeneity. The first part of this thesis is focused on the adsorption-desorption based purification of PS-b-PMMA diblock copolymers using nanoporous silica. The liquid chromatography analysis and large scale purification are discussed for the PS-b-PMMA block copolymers that have been synthesized by sequential anionic polymerization. SEC and IC are compared to critically analyze the contents of PS homopolymers in the as-synthesized block copolymers. In addition, I have developed an IC technique to provide faster and more reliable information on the chemical heterogeneity in the as-synthesized block copolymers. Finally, a large scale (multi-gram) separation technique is developed to obtain "homopolymer-free" block copolymers via a simple chromatographic filtration technique. By taking advantage of the large specific surface area of nanoporous silica (≈300m 2/g), large scale purification of neat PS-b-PMMA has successfully been achieved by controlling adsorption and desorption of the block copolymers on the silica gel surface using a

  8. Inducible control of subcellular RNA localization using a synthetic protein-RNA aptamer interaction.

    Directory of Open Access Journals (Sweden)

    Brian J Belmont

    Full Text Available Evidence is accumulating in support of the functional importance of subcellular RNA localization in diverse biological contexts. In different cell types, distinct RNA localization patterns are frequently observed, and the available data indicate that this is achieved through a series of highly coordinated events. Classically, cis-elements within the RNA to be localized are recognized by RNA-binding proteins (RBPs, which then direct specific localization of a target RNA. Until now, the precise control of the spatiotemporal parameters inherent to regulating RNA localization has not been experimentally possible. Here, we demonstrate the development and use of a chemically-inducible RNA-protein interaction to regulate subcellular RNA localization. Our system is composed primarily of two parts: (i the Tet Repressor protein (TetR genetically fused to proteins natively involved in localizing endogenous transcripts; and (ii a target transcript containing genetically encoded TetR-binding RNA aptamers. TetR-fusion protein binding to the target RNA and subsequent localization of the latter are directly regulated by doxycycline. Using this platform, we demonstrate that enhanced and controlled subcellular localization of engineered transcripts are achievable. We also analyze rules for forward engineering this RNA localization system in an effort to facilitate its straightforward application to studying RNA localization more generally.

  9. Interaction-Induced Oscillations of the Tunneling Density of States in a Nonquantizing Magnetic Field

    Energy Technology Data Exchange (ETDEWEB)

    Rudin, A.; Aleiner, I.; Glazman, L. [Theoretical Physics Institute, University of Minnesota, Minneapolis, Minnesota 55455 (United States)


    We study tunneling into an interacting disordered two-dimensional electron gas in a nonquantizing magnetic field, which does not cause the standard de Haasvan Alphen oscillations. Interaction induces a new type of oscillation in the tunneling density of states with the characteristic period of cyclotron quantum {h_bar}{omega}{sub c}. {copyright} {ital 1997} {ital The American Physical Society}

  10. Hydrodynamic interaction induced mechanical properties of SGF reinforced polyethersulfone (United States)

    Munirathnamma, L. M.; Ningaraju, S.; Kumar, K. V. Aneesh; Ravikumar, H. B.


    In order to explore the effect of short glass fiber (SGF) reinforcement on the mechanical properties of Polyethersulfone (PES), short glass fibers of different proportion (10 - 40 wt %) are reinforced into PES matrix. The free volume distribution of SGFR-PES composites derived from CONTIN-PALS2 program exhibits the narrow full width at half maximum (FWHM). This is attributed to the improved adhesion resulted by the hydrodynamic interaction between the polymeric chains of PES matrix and SGF. The hydrodynamic interaction parameter (h) decreases as a function of SGF wt% and becomes more negative for 40 wt% SGFR-PES composites suggest the generation of excess friction at the interface. This improves the adhesion between the polymeric chains of PES matrix and SGF and hence the mechanical strength of the SGFR-PES composites.


    Institute of Scientific and Technical Information of China (English)

    Chen Huaran; Li Yiqun; He Qiaoyun; Zhang Jieqing; Ma Hongsheng; Li Li


    On ths basis of interaction between faults, a finite element model for Southwest China is constructed, and the stress adjustment due to the strong earthquake occurrence in this region was studied. The preliminary results show that many strong earthquakes occurred in the area of increased stress in the model. Though the results are preliminary, the quasi-3D finite element model is meaningful for strong earthquake prediction.


    Institute of Scientific and Technical Information of China (English)

    ChenHuaran; LiYiqun; HeQiaoyun; ZhangJieqing; MaHongsheng; LiLi


    On ths basis of interaction between faults, a finite element model for Southwest China is constructed, and the stress adjustment due to the strong earthquake occurrence in this region was studied. The preliminary results show that many strong earthquakes occurred in the are a of increased stress in the model. Though the results are preliminary, the quasi-3D finite element model is meaningful for strong earthquake prediction.

  13. Electromagnetic fluctuation-induced interactions in randomly charged slabs (United States)

    Rezvani, Vahid; Sarabadani, Jalal; Naji, Ali; Podgornik, Rudolf


    Randomly charged net-neutral dielectric slabs are shown to interact across a featureless dielectric continuum with long-range electrostatic forces that scale with the statistical variance of their quenched random charge distribution and inversely with the distance between their bounding surfaces. By accounting for the whole spectrum of electromagnetic field fluctuations, we show that this long-range disorder-generated interaction extends well into the retarded regime where higher order (non-zero) Matsubara frequencies contribute significantly. This occurs even for highly clean samples with only a trace amount of charge disorder and shows that disorder effects can be important down to the nanoscale. As a result, the previously predicted non-monotonic behavior for the total force between dissimilar slabs as a function of their separation distance is substantially modified by higher order contributions, and in almost all cases of interest, we find that the equilibrium inter-surface separation is shifted to substantially larger values compared to predictions based solely on the zero-frequency component. This suggests that the ensuing non-monotonic interaction is more easily amenable to experimental detection. The presence of charge disorder in the intervening dielectric medium between the two slabs is shown to lead to an additional force that can be repulsive or attractive depending on the system parameters and can, for instance, wash out the non-monotonic behavior of the total force when the intervening slab contains a sufficiently large amount of disorder charges.

  14. Minimally-Invasive Gene Transfection by Chemical and Physical Interaction of Atmospheric Pressure Plasma Flow (United States)

    Kaneko, Toshiro


    Non-equilibrium atmospheric pressure plasma irradiated to the living-cell is investigated for medical applications such as gene transfection, which is expected to play an important role in molecular biology, gene therapy, and creation of induced pluripotent stem (iPS) cells. However, the conventional gene transfection using the plasma has some problems that the cell viability is low and the genes cannot be transferred into some specific lipid cells, which is attributed to the unknown mechanism of the gene transfection using the plasma. Therefore, the time-controlled atmospheric pressure plasma flow is generated and irradiated to the living-cell suspended solution for clarifying the transfection mechanism toward developing highly-efficient and minimally- invasive gene transfection system. In this experiment, fluorescent dye YOYO-1 is used as the simulated gene and LIVE/DEAD Stain is simultaneously used for cell viability assay. By the fluorescence image, the transfection efficiency is calculated as the ratio of the number of transferred and surviving cells to total cell count. It is clarified that the transfection efficiency is significantly increased by the short-time (cell viability (>90%). This result indicates that the physical effects such as the electric field caused by the charged particles arriving at the surface of the cell membrane, and chemical effects associated with plasma-activated products in solution act synergistically to enhance the cell-membrane transport with low-damage. This work was supported by JSPS KAKENHI Grant Number 24108004.

  15. Vanadium diffusion coating on HT-9 cladding for mitigating the fuel cladding chemical interactions

    Energy Technology Data Exchange (ETDEWEB)

    Lo, Wei-Yang; Yang, Yong, E-mail:


    Fuel cladding chemical interaction (FCCI) has been identified as one of the crucial issues for developing Ferritic/Martensitic (F/M) stainless steel claddings for metallic fuels in a fast reactor. The anticipated elevated temperature and high neutron flux can significantly aggravate the FCCI, in terms of formation of inter-diffusion and lower melting point eutectic phases. To mitigate the FCCI, vanadium carbide coating as a diffusion barrier was deposited on the HT-9 substrate using a pack cementation diffusion coating (PCDC) method, and the processing temperature was optimized down to 730 °C. A solid metallurgical bonding between the coating layer and substrate was achieved, and the coating is free from through depth cracks. The microstructural characterizations using SEM and TEM show a nanostructured grain structure. EDS/WDS and XRD analysis confirm the phase of coating layer as V{sub 2}C. Diffusion couple tests at 660 °C for 100 h demonstrate that V{sub 2}C layer with a thickness of less than 5 μm can effectively eliminate the inter-diffusion between the lanthanide cerium and HT-9 steel.

  16. Vanadium diffusion coating on HT-9 cladding for mitigating the fuel cladding chemical interactions (United States)

    Lo, Wei-Yang; Yang, Yong


    Fuel cladding chemical interaction (FCCI) has been identified as one of the crucial issues for developing Ferritic/Martensitic (F/M) stainless steel claddings for metallic fuels in a fast reactor. The anticipated elevated temperature and high neutron flux can significantly aggravate the FCCI, in terms of formation of inter-diffusion and lower melting point eutectic phases. To mitigate the FCCI, vanadium carbide coating as a diffusion barrier was deposited on the HT-9 substrate using a pack cementation diffusion coating (PCDC) method, and the processing temperature was optimized down to 730 °C. A solid metallurgical bonding between the coating layer and substrate was achieved, and the coating is free from through depth cracks. The microstructural characterizations using SEM and TEM show a nanostructured grain structure. EDS/WDS and XRD analysis confirm the phase of coating layer as V2C. Diffusion couple tests at 660 °C for 100 h demonstrate that V2C layer with a thickness of less than 5 μm can effectively eliminate the inter-diffusion between the lanthanide cerium and HT-9 steel.

  17. Interaction of environmental moisture with powdered green tea formulations: effect on catechin chemical stability. (United States)

    Ortiz, J; Ferruzzi, M G; Taylor, L S; Mauer, L J


    Green tea and tea catechins must be stable in finished products to deliver health benefits; however, they may be adversely affected by tea processing/storage conditions and the presence of other components. The objective of this study was to determine the effects of storage relative humidity (RH) and addition of other ingredients on catechin stability in simulated dry beverage mixtures. Samples of green tea powder alone and mixed with sucrose, citric acid, and/or ascorbic acid were prepared and stored in desiccators at 22 degrees C and 0-85% RH for up to 3 months. Epicatechin, epigallocatechin, epicatechin gallate, and epigallocatechin gallate were determined by high-performance liquid chromatography (HPLC). Formulation and the interaction of formulation and RH significantly promoted catechin degradation ( P or = 58% RH by the presence of powdered citric acid and at > or = 75% RH by the presence of ascorbic acid. Catechins degraded the most in formulations containing both acids. Although catechin chemical stability was maintained at < or = 43% RH in all samples stored at 22 degrees C for 3 months, caking was observed in samples at these relative humidities. These results are the first to demonstrate that addition of other dry components to tea powders may affect catechin stability in finished dry blends and highlight the importance of considering the complex interplay between a multicomponent system and its environment for developing stable products.

  18. Textural and chemical consequences of interaction between hydrous mafic and felsic magmas: an experimental study (United States)

    Pistone, Mattia; Blundy, Jonathan D.; Brooker, Richard A.


    Mantle-derived, hydrous mafic magmas are often invoked as a mechanism to transfer heat, mass and volatiles to felsic plutons in the Earth's crust. Field observations suggest that mafic, water-rich magmas often intrude viscous felsic crystal-rich mushes. This scenario can advect water from the crystallising mafic magma to the felsic magma, leading to an increase in melt fraction in the felsic mush and subsequent mobilisation, at the same time as the mafic magma becomes quenched through a combination of cooling and water loss. To investigate such a scenario, we conducted experiments on a water-undersaturated (4 wt% H2O in the interstitial melt) dacitic crystal mush (50-80 vol% quartz crystals) subject to volatile supply from a water-saturated (≥6 wt% H2O) andesite magma at 950 °C and 4 kbar. Our experimental run products show unidirectional solidification textures (i.e. comb layering) as crystals nucleate at the mafic-felsic interface and grow into the mafic end-member. This process is driven by isothermal and isobaric undercooling resulting from a change in liquidus temperature as water migrates from the mafic to the felsic magma. We refer to this process as "chemical quenching" and suggest that some textures associated with natural mafic-felsic interactions are not simply cooling-driven in origin, but can be caused by exsolution of volatiles adjacent to an interface, whether a water-undersaturated felsic magma (as in our experiments) or a fracture.

  19. Physico-chemical interactions at the concrete-bitumen interface of nuclear waste repositories

    Directory of Open Access Journals (Sweden)

    Sablayrolles C.


    Full Text Available This study investigates the fate of nitrate and organic acids at the bitumenconcrete-steel interface within a repository storage cell for long-lived, intermediatelevel, radioactive wastes. The interface was simulated by a multiphase system in which cementitious matrices (CEM V-paste specimens were exposed to bitumen model leachates consisting of nitrates and acetic acid with and without oxalic acid, chemical compounds likely to be released by bitumen. Leaching experiments were conducted with daily renewal of the solutions in order to accelerate reactions. C-steel chips, simulating the presence of steel in the repository, were added in the systems for some experiments. The concentrations of anions (acetate, oxalate, nitrate, and nitrite and cations (calcium, potassium, ammonium and the pH were monitored over time. Mineralogical changes of the cementitious matrices were analysed by XRD. The results confirmed the stability of nitrates in the absence of steel, whereas, reduction of nitrates was observed in the presence of steel (production of NH4+. The action of acetic acid on the cementitious matrix was similar to that of ordinary leaching; no specific interaction was detected between acetate and cementitious cations. The reaction of oxalic acid with the cementitious phases led to the precipitation of calcium oxalate salts in the outer layer of the matrix. The concentration of oxalate was reduced by 65% inside the leaching medium.

  20. Histopathological image analysis of chemical-induced hepatocellular hypertrophy in mice. (United States)

    Asaoka, Yoshiji; Togashi, Yuko; Mutsuga, Mayu; Imura, Naoko; Miyoshi, Tomoya; Miyamoto, Yohei


    Chemical-induced hepatocellular hypertrophy is frequently observed in rodents, and is mostly caused by the induction of phase I and phase II drug metabolic enzymes and peroxisomal lipid metabolic enzymes. Liver weight is a sensitive and commonly used marker for detecting hepatocellular hypertrophy, but is also increased by a number of other factors. Histopathological observations subjectively detect changes such as hepatocellular hypertrophy based on the size of a hepatocyte. Therefore, quantitative microscopic observations are required to evaluate histopathological alterations objectively. In the present study, we developed a novel quantitative method for an image analysis of hepatocellular hypertrophy using liver sections stained with hematoxylin and eosin, and demonstrated its usefulness for evaluating hepatocellular hypertrophy induced by phenobarbital (a phase I and phase II enzyme inducer) and clofibrate (a peroxisomal enzyme inducer) in mice. The algorithm of this imaging analysis was designed to recognize an individual hepatocyte through a combination of pixel-based and object-based analyses. Hepatocellular nuclei and the surrounding non-hepatocellular cells were recognized by the pixel-based analysis, while the areas of the recognized hepatocellular nuclei were then expanded until they ran against their expanding neighboring hepatocytes and surrounding non-hepatocellular cells by the object-based analysis. The expanded area of each hepatocellular nucleus was regarded as the size of an individual hepatocyte. The results of this imaging analysis showed that changes in the sizes of hepatocytes corresponded with histopathological observations in phenobarbital and clofibrate-treated mice, and revealed a correlation between hepatocyte size and liver weight. In conclusion, our novel image analysis method is very useful for quantitative evaluations of chemical-induced hepatocellular hypertrophy.

  1. On the importance of loop-induced spin-independent interactions for dark matter direct detection

    CERN Document Server

    Haisch, Ulrich


    The latest results from LHC searches for jets in association with missing transverse energy place strong bounds on the scattering cross section of dark matter. For the case of spin-dependent or momentum suppressed interactions these limits seem to be superior to the bounds from direct detection experiments. In this article, we show that loop contributions can significantly alter this conclusion and boost direct detection bounds, whenever they induce spin-independent interactions. This effect is most striking for tensor and pseudotensor interactions, which induce magnetic and electric dipole moments at loop level. For axialvector and anapole interactions a relevant contribution to direct detection signals arises from loop-induced Yukawa-like couplings between dark matter and quarks. We furthermore compare the resulting bounds to additional constraints on these effective operators arising from indirect searches and relic density requirements.

  2. A Framework for Assessing Chemical/Nonchemical Interactions: A Case Study of Lead and Psychosocial Stress (United States)

    Chemical and nonchemical stressors may contribute to negative health consequences in certain individuals. Nonchemical stressors include poverty, crowding, noise, and exposure to violence. Research has suggested that some nonchemical stressors may alter chemical toxicity. We propo...

  3. Laser Induced Breakdown Spectroscopy applications to meteorites: Chemical analysis and composition profiles (United States)

    Dell'Aglio, M.; De Giacomo, A.; Gaudiuso, R.; Pascale, O. De; Senesi, G. S.; Longo, S.


    A fast procedure for chemical analysis of different meteorites is presented, based on LIBS (Laser Induced Breakdown Spectroscopy). The technique is applied to several test cases (Dhofar 019, Dhofar 461, Sahara 98222, Toluca, Sikhote Alin and Campo del Cielo) and can be useful for rapid meteorite identification providing geologists with specific chemical information for meteorite classification. Concentration profiles of Fe, Ni and Co are simultaneously detected across the Widmanstätten structure of the iron meteorite Toluca with a view to determining cooling rates. The LIBS analysis of meteorites is also used as a laboratory test for analogous studies on the respective parent bodies (Mars, asteroids) in space exploration missions where one clear advantage of the proposed technique is that no direct contact with the sample is required.

  4. Chemical ordering in magnetic FePd/Pd (001) epitaxial thin films induced by annealing (United States)

    Halley, D.; Gilles, B.; Bayle-Guillemaud, P.; Arenal, R.; Marty, A.; Patrat, G.; Samson, Y.


    Chemically disordered FePd epitaxial layers are grown at room temperature by molecular beam epitaxy on a Pd(001) buffer layer and then annealed in order to induce the chemically ordered L 10 (AuCu I) structure. Contrary to what is observed in the case of ordering during growth above room temperature, the ordered structure appears here with the three possible variants of the L 10 phase. The ratio of the three different variant volumes is set by the residual epitaxial strain in the layer before annealing. It thus explains that for long annealing times, the long-range order parameter associated with the L 10 variant with c along the (100) growth direction saturates at a value close to 0.65, and never reaches unity. Magnetic consequences of the ordering are studied.

  5. Interaction-induced insulating state in thick multilayer graphene (United States)

    Nam, Youngwoo; Ki, Dong-Keun; Koshino, Mikito; McCann, Edward; Morpurgo, Alberto F.


    Close to charge neutrality, the low-energy properties of high-quality suspended devices based on atomically thin graphene layers are determined by electron-electron interactions. Bernal-stacked layers, in particular, have shown a remarkable even-odd effect with mono- and tri-layers remaining gapless conductors, and bi- and tetra-layers becoming gapped insulators. These observations—at odds with the established notion that (Bernal) trilayers and thicker multilayers are semi-metals—have resulted in the proposal of a physical scenario leading to a surprising prediction, namely that even-layered graphene multilayers remain insulating irrespective of their thickness. Here, we present data from two devices that conform ideally to this hypothesis, exhibiting the behavior expected for Bernal-stacked hexa- and octa-layer graphene. Despite their large thickness, these multilayers are insulating for carrier density |n| virtually perfect agreement with what is observed in bi- and tetra-layer graphene—and exhibit the expected integer quantum Hall effect. These findings indicate the soundness of our basic insights on the effect of electron interactions in Bernal graphene multilayers, show that graphene multilayers exhibit unusual and interesting physics that remains to be understood, and pose ever more pressing questions as to the microscopic mechanisms behind the semimetallic behavior of bulk graphite.




    Tungsten and nickel carbonyls were used to produce metal microstructures by laser-induced chemical vapor deposition (CVD) on various substrates. The deposition rate of microstructures produced by thermodecomposition of W(CO)6 on Si substrates heated with a cw Ar+ laser beam was relatively low (10 to 30 nm/s) even at high temperatures (above 900°C). Ni microstructures were deposited on quartz substrates irradiated with a CO2 laser beam. Relatively high laser powers were needed to heat the Ni s...

  7. A Modular Approach to Triazole-Containing Chemical Inducers of Dimerisation for Yeast Three-Hybrid Screening

    Directory of Open Access Journals (Sweden)

    Nicholas J. Westwood


    Full Text Available The yeast three-hybrid (Y3H approach shows considerable promise for the unbiased identification of novel small molecule-protein interactions. In recent years, it has been successfully used to link a number of bioactive molecules to novel protein binding partners. However despite its potential importance as a protein target identification method, the Y3H technique has not yet been widely adopted, in part due to the challenges associated with the synthesis of the complex chemical inducers of dimerisation (CIDs. The development of a modular approach using potentially “off the shelf” synthetic components was achieved and allowed the synthesis of a family of four triazole-containing CIDs, MTX-Cmpd2.2-2.5. These CIDs were then compared using the Y3H approach with three of them giving a strong positive interaction with a known target of compound 2, TgCDPK1. These results showed that the modular nature of our synthetic strategy may help to overcome the challenges currently encountered with CID synthesis and should contribute to the Y3H approach reaching its full potential as an unbiased target identification strategy.

  8. The mining chemical Polydadmac is cytotoxic but does not interfere with Cu-induced toxicity in Atlantic salmon hepatocytes. (United States)

    Olsvik, Pål A; Berntssen, Marc H G; Waagbø, Rune; Hevrøy, Ernst; Søfteland, Liv


    To speed up sedimentation of suspended solids the mining industry often uses flocculent chemicals. In this work we evaluated the cytotoxic and mechanistic effects of Polydadmac, and its basic component Dadmac, on fish cells. Dose-response effects, temperature-dependent effects and impact of Dadmac and Polydadmac on Cu toxicity were studied in Atlantic salmon hepatocytes. We used the xCELLigence system and the MTT test for cytotoxicity assessments, and real-time RT-qPCR to evaluate molecular effects. The results showed a cytotoxic response for Polydadmac but not for Dadmac. Elevated levels of Cu were cytotoxic. Moderately cytotoxic concentrations of Cu (100-1000 μM) induced significant responses on the transcription of a number of genes in the cells, i.e. cuznsod (sod1), cat, mnsod (sod2), nfe2l2, hmox1, mta, casp3b, casp6, bclx, cyp1a, ccs, atp7a, app, mmp13, esr1, ppara, fads2 and ptgs2. A factorial PLS regression model for mnsod transcription showed a synergistic effect between Dadmac and Cu exposure in the cells, indicating an interaction effect between Dadmac and Cu on mitochondrial ROS scavenging. No interaction effects were seen for Polydadmac on Cu toxicity. In conclusion, Polydadmac is cytotoxic at elevated concentrations but appears to have low ability to interfere with Cu toxicity in Atlantic salmon liver cells.

  9. Interactions of estradiol and NSAIDS on carrageenan-induced hyperalgesia. (United States)

    Hunter, Deirtra A; Barr, Gordon A; Shivers, Kai-Yvonne; Amador, Nicole; Jenab, Shirzad; Inturrisi, Charles; Quinones-Jenab, Vanya


    How exogenous estrogen affects inflammatory responses is poorly understood despite the large numbers of women receiving estrogen-alone hormone therapy. The aim of this study was to determine if estradiol alters injury- or inflammation-induced nociceptive responses after carrageenan administration in females and whether its effects are mediated through cyclo-oxygenase (COX) and prostaglandins (PG). To this end, paw withdrawal latencies and serum levels of PGE2 and PGD2 were measured in rats treated with estradiol (0, 10, 20, and 30%) and/or SC560 (COX-1 inhibitor) or NS398 (COX-2 inhibitor) after intraplantar carrageenan administration. Estradiol significantly increased withdrawal latencies before (baseline condition) and after carrageenan administration to one hindpaw. NS398 was anti-nociceptive only in carrageenan treated animals. SC560 increased withdrawal latencies in both paws at 1 and 5hours after carrageenan administration. Co-administration of estradiol and NS398, but not SC560, was additive except for a prolonged anti-nociceptive effects of estradiol combined with NS398. The anti-nociceptive effect extended beyond that observed with either drug or estradiol alone at the 5-hour time point. Estradiol had no significant effect on PGE2 serum levels, but both COX antagonists decreased them. Although neither estradiol nor the COX inhibitors alone had an effect on PGD2 serum levels, co-administration of NS398 and estradiol significantly elevated PGD2 levels. Taken together, our results suggest that estradiol is anti-nociceptive in the thermal test and reduces carrageenan-induced hyperalgesia. These effects are minimally altered through PG-mediated mechanisms.

  10. Effect of etchant concentration on microwave induced chemical etching (MICE) of CR-39 detector

    Energy Technology Data Exchange (ETDEWEB)

    Sahoo, G.S. [Health Physics Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Tripathy, S.P., E-mail: [Health Physics Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Sharma, S.D. [Radiological Physics and Advisor Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Homi Bhabha National Institute, Mumbai 400094 (India); Bandyopadhyay, T. [Health Physics Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Homi Bhabha National Institute, Mumbai 400094 (India)


    The recently introduced microwave induced chemical etching (MICE) has been found to be a fast and effective etching technique for CR-39 detector. In the present work, the MICE technique was used to develop the neutron induced recoil tracks in CR-39 detectors. Special attention was paid in carrying out a systematic investigation to study the effect of etchant concentration and microwave power on the development of tracks and various track parameters. NaOH solution of different concentrations, viz. 3–8 N was tested at 300, 450, 600 and 900 W of microwave power. Temperature profiles for 200 ml solution of each concentration were generated to maintain a fixed operating condition for all concentrations at each microwave power. The bulk etch rate was found to increase with the microwave power as well as with the etchant concentration. Empirical relations were established to relate the variation of bulk etch rate with microwave power and etchant concentration.

  11. Butafenacil: A positive control for identifying anemia- and variegate porphyria-inducing chemicals

    Directory of Open Access Journals (Sweden)

    Jessica K. Leet


    Full Text Available Butafenacil is an herbicide that inhibits protoporphyrinogen oxidase (PPOX, an enzyme that catalyzes oxidation of protoporphyrinogen IX to protoporphyrin IX during chlorophyll and heme biosynthesis. Based on a high-content screen, we previously identified butafenacil as a potent inducer of anemia in zebrafish embryos. Therefore, the objective of this study was to begin investigating the utility of butafenacil as a positive control for identifying anemia- and variegate porphyria-inducing chemicals. Static exposure to butafenacil from 5 to 72 h post-fertilization (hpf in glass beakers resulted in a concentration-dependent decrease in arterial circulation at low micromolar concentrations. At 72 hpf, the magnitude of butafenacil-induced anemia was similar when embryos were exposed in the presence or absence of light, whereas protoporphyrin accumulation and acute toxicity were significantly lower or absent when embryos were exposed under dark conditions. To identify sensitive developmental windows, we treated embryos to butafenacil from 5, 10, 24, or 48 hpf to 72 hpf in the presence of light, and found that anemia and protoporphyrin accumulation were present at 72 hpf following initiation of exposure at 5 and 10 hpf. On the contrary, protoporphyrin accumulation – but not anemia – was present following initiation of exposure at 24 hpf. Lastly, protoporphyrin accumulation at 72 hpf after exposure from 24 to 48 hpf suggests that protoporphyrin was not eliminated over a 24-h recovery period. Collectively, our data suggests that butafenacil may be a reliable positive control for identifying anemia- and variegate porphyria-inducing chemicals.

  12. Comparative sensitivity of human and rat neural cultures to chemical-induced inhibition of neurite outgrowth

    Energy Technology Data Exchange (ETDEWEB)

    Harrill, Joshua A.; Freudenrich, Theresa M.; Robinette, Brian L.; Mundy, William R., E-mail:


    cultures were more sensitive to neurite outgrowth inhibitors, they also had a lower dynamic range for detecting chemical-induced neurite outgrowth inhibition and greater variability from culture-to-culture as compared to rat primary cortical cultures.

  13. Non-chemical stressors and cumulative risk assessment: an overview of current initiatives and potential air pollutant interactions. (United States)

    Lewis, Ari S; Sax, Sonja N; Wason, Susan C; Campleman, Sharan L


    Regulatory agencies are under increased pressure to consider broader public health concerns that extend to multiple pollutant exposures, multiple exposure pathways, and vulnerable populations. Specifically, cumulative risk assessment initiatives have stressed the importance of considering both chemical and non-chemical stressors, such as socioeconomic status (SES) and related psychosocial stress, in evaluating health risks. The integration of non-chemical stressors into a cumulative risk assessment framework has been largely driven by evidence of health disparities across different segments of society that may also bear a disproportionate risk from chemical exposures. This review will discuss current efforts to advance the field of cumulative risk assessment, highlighting some of the major challenges, discussed within the construct of the traditional risk assessment paradigm. Additionally, we present a summary of studies of potential interactions between social stressors and air pollutants on health as an example of current research that supports the incorporation of non-chemical stressors into risk assessment. The results from these studies, while suggestive of possible interactions, are mixed and hindered by inconsistent application of social stress indicators. Overall, while there have been significant advances, further developments across all of the risk assessment stages (i.e., hazard identification, exposure assessment, dose-response, and risk characterization) are necessary to provide a scientific basis for regulatory actions and effective community interventions, particularly when considering non-chemical stressors. A better understanding of the biological underpinnings of social stress on disease and implications for chemical-based dose-response relationships is needed. Furthermore, when considering non-chemical stressors, an appropriate metric, or series of metrics, for risk characterization is also needed. Cumulative risk assessment research will benefit

  14. Reduction theories elucidate the origins of complex biological rhythms generated by interacting delay-induced oscillations.

    Directory of Open Access Journals (Sweden)

    Ikuhiro Yamaguchi

    Full Text Available Time delay is known to induce sustained oscillations in many biological systems such as electroencephalogram (EEG activities and gene regulations. Furthermore, interactions among delay-induced oscillations can generate complex collective rhythms, which play important functional roles. However, due to their intrinsic infinite dimensionality, theoretical analysis of interacting delay-induced oscillations has been limited. Here, we show that the two primary methods for finite-dimensional limit cycles, namely, the center manifold reduction in the vicinity of the Hopf bifurcation and the phase reduction for weak interactions, can successfully be applied to interacting infinite-dimensional delay-induced oscillations. We systematically derive the complex Ginzburg-Landau equation and the phase equation without delay for general interaction networks. Based on the reduced low-dimensional equations, we demonstrate that diffusive (linearly attractive coupling between a pair of delay-induced oscillations can exhibit nontrivial amplitude death and multimodal phase locking. Our analysis provides unique insights into experimentally observed EEG activities such as sudden transitions among different phase-locked states and occurrence of epileptic seizures.

  15. Aqueous suspension of anise "Pimpinella anisum" protects rats against chemically induced gastric ulcers

    Institute of Scientific and Technical Information of China (English)

    Ibrahim A Al Mofleh; Abdulqader A Alhaider; Jaber S Mossa; Mohammed O Al-Soohaibani; Syed Rafatullah


    AIM:To substantiate the claims of Unani and Arabian traditional medicine practitioners on the gastroprotective potential effect of a popular spice anise,"Pimpinella anisum L." on experimentally-induced gastric ulceration and secretion in rats.METHODS:Acute gastric ulceration in rats was produced by various noxious chemicals including 80% ethanol,0.2 mol/L NaOH,25% NaCl and indomethacin.Anti-secretory studies were undertaken using pylorusligated Shay rat technique.Levels of gastric non-protein sulfhydryls(NP-SH)and wall mucus were estimated and gastric tissue was also examined histologically.Anise aqueous suspension was used in two doses(250 and 500 mg/kg body weight)in all experiments.RESULTS:Anise significantly inhibited gastric mucosal damage induced by necrotizing agents and indomethacin.The anti-ulcer effect was further confirmed histologically.In pylorus-ligated Shay rats,anise suspension significantly reduced the basal gastric acid secretion,acidity and completely inhibited the rumenal ulceration.On the other hand,the suspension significantly replenished ethanol-induced depleted levels of gastric mucosal NP-SH and gastric wall mucus concentration.CONCLUSION:Anise aqueous suspension possesses significant cytoprotective and anti-ulcer activities against experimentally-induced gastric lesions.The anti-ulcer effect of anise is possibly prostaglandin-mediated and/or through its anti-secretory and antioxidative properties.

  16. Complete Numerical Simulation of Subcooled Flow Boiling in the Presence of Thermal and Chemical Interactions

    Energy Technology Data Exchange (ETDEWEB)

    V.K. Dhir


    At present, guidelines for fuel cycle designs to prevent axial offset anomalies (AOA) in pressurized water reactor (PWR) cores are based on empirical data from several operating reactors. Although the guidelines provide an ad-hoc solution to the problem, a unified approach based on simultaneous modeling of thermal-hydraulics, chemical, and nuclear interactions with vapor generation at the fuel cladding surface does not exist. As a result, the fuel designs are overly constrained with a resulting economic penalty. The objective of present project is to develop a numerical simulation model supported by laboratory experiments that can be used for fuel cycle design with respect to thermal duty of the fuel to avoid economic penalty, as well as, AOA. At first, two-dimensional numerical simulation of the growth and departure of a bubble in pool boiling with chemical interaction is considered. A finite difference scheme is used to solve the equations governing conservation of mass, momentum, energy, and species concentration. The Level Set method is used to capture the evolving liquid-vapor interface. A dilute aqueous boron solution is considered in the simulation. From numerical simulations, the dynamic change in concentration distribution of boron during the bubble growth shows that the precipitation of boron can occur near the advancing and receding liquid-vapor interface when the ambient boron concentration level is 3,000 ppm by weight. Secondly, a complete three-dimensional numerical simulation of inception, growth and departure of a single bubble subjected to forced flow parallel to the heater surface was developed. Experiments on a flat plate heater with water and with boron dissolved in the water were carried out. The heater was made out of well-polished silicon wafer. Numbers of nucleation sites and their locations were well controlled. Bubble dynamics in great details on an isolated nucleation site were obtained while varying the wall superheat, liquid subcooling

  17. Development of Diffusion barrier coatings and Deposition Technologies for Mitigating Fuel Cladding Chemical Interactions (FCCI)

    Energy Technology Data Exchange (ETDEWEB)

    Sridharan, Kumar; Allen, Todd; Cole, James


    The goal of this project is to develop diffusion barrier coatings on the inner cladding surface to mitigate fuel-cladding chemical interaction (FCCI). FCCI occurs due to thermal and radiation enhanced inter-diffusion between the cladding and fuel materials, and can have the detrimental effects of reducing the effective cladding wall thickness and lowering the melting points of the fuel and cladding. The research is aimed at the Advanced Burner Reactor (ABR), a sodium-cooled fast reactor, in which higher burn-ups will exacerbate the FCCI problem. This project will study both diffusion barrier coating materials and deposition technologies. Researchers will investigate pure vanadium, zirconium, and titanium metals, along with their respective oxides, on substrates of HT-9, T91, and oxide dispersion-strengthened (ODS) steels; these materials are leading candidates for ABR fuel cladding. To test the efficacy of the coating materials, the research team will perform high-temperature diffusion couple studies using both a prototypic metallic uranium fuel and a surrogate the rare-earth element lanthanum. Ion irradiation experiments will test the stability of the coating and the coating-cladding interface. A critical technological challenge is the ability to deposit uniform coatings on the inner surface of cladding. The team will develop a promising non-line-of-sight approach that uses nanofluids . Recent research has shown the feasibility of this simple yet novel approach to deposit coatings on test flats and inside small sections of claddings. Two approaches will be investigated: 1) modified electrophoretic deposition (MEPD) and 2) boiling nanofluids. The coatings will be evaluated in the as-deposited condition and after sintering.

  18. Lymphohematopoietic Cancers Induced by Chemicals and Other Agents: Overview and Implications for Risk Assessment (External Review Draft) (United States)

    This draft report provides an overview of the types of mechanisms underlying the lymphohematopoietic cancers induced by chemical agents and radiation in humans, with a primary emphasis on leukemia and leukemia-inducing agents. It focuses on how mechanistic information on human l...

  19. Antiinflammatory effects of human milk on chemically induced colitis in rats. (United States)

    Grazioso, C F; Werner, A L; Alling, D W; Bishop, P R; Buescher, E S


    We examined the effects of a human milk diet on rats with chemical colitis induced with a 4% acetic acid enema. Colonic myeloperoxidase activity was used as a surrogate marker for neutrophil infiltration. Control rats fed rat chow had little colonic myeloperoxidase activity; geometric mean, 0.27 U/g of tissue. Rats with colitis fed rat chow had significantly increased colonic myeloperoxidase activity (geometric mean, 6.76 U/g, p Pedialyte (geometric mean, 6.92 and 8.13 U/g, respectively, both p < 0.01 versus no colitis). Animals with colitis fed human milk had significantly lower colonic myeloperoxidase activity (geometric mean, 2.34 U/g) than did animals with colitis fed either chow or infant formula (p < 0.001). Similar effects were seen in rats with colitis fed infant formula supplemented with recombinant human IL-1 receptor antagonist (geometric mean, 1.95 U/g). These data show that orally administered human milk has an antiinflammatory effect on chemically induced colitis in rats, which may be mediated in part by IL-1 receptor antagonist contained in human milk.

  20. Absence of p53 gene expression in selenium molecular prevention of chemically Induced hepatocarcinogenesis in rats

    Directory of Open Access Journals (Sweden)

    Nasar Y Alwahaibi


    Full Text Available Background/Aim: p53 pathway is thought by many researchers to be critically involved in selenium′s chemoprevention or in hepatocarcinogenesis. The aim of this study was to investigate the gene expression of p53, p21 and B-cell lymphoma-2 (bcl-2 using preventive and therapeutic approaches of selenium in chemically induced hepatocarcinogenesis in rats. Materials and Methods: Rats were divided randomly into six groups: Negative control, positive control (diethyl nitrosamine +2-acetylaminofluorene, preventive group, preventive control (respective control for preventive group, therapeutic group and therapeutic control (respective control for therapeutic group. p53, p21 and bcl-2 genes on liver tissues were measured using real-time polymerase chain reaction. Results: The expression of p53 was only significant in the therapeutic control. The expression of bcl-2 was insignificant in all the groups. p21 expression was significant in all the groups except the preventive group. Conclusions: The selenium molecular mechanism for liver cancer prevention is not through the p53 pathway. Also, the absence of p53 is not necessary for chemically induced liver cancer in rats.

  1. Role of charge transfer interaction and the chemical physics behind effective fulleropyrrolidine/porphyrin non-covalent interaction in solution. (United States)

    Mondal, Ashis; Santhosh, Kotni; Bauri, Ajoy; Bhattacharya, Sumanta


    The present paper reports the photophysical insights on supramolecular interaction of a monoporphyrin derivative, namely, 1, with C60 pyrrolidine tris-acid ethyl ester (PyC60) in toluene and benzonitrile. The ground state interaction between PyC60 and 1 is facilitated through charge transfer interaction. Both UV-Vis and steady state measurements elicit almost similar magnitude of binding constant for the PyC60/1 complex in toluene and benzonitrile, viz., 6825 and 6540 dm(3 )mol(-1), respectively. Life time measurement evokes that rate of charge separation is fast in benzonitrile. Both hybrid-DFT and DFT calculations provide very good support in favor of electronic charge-separation in PyC60/1 system in vacuo.

  2. Chemical Interaction Analysis of an Adhesive Containing 10-Methacryloyloxydecyl Dihydrogen Phosphate (10-MDP) With the Dentin in Noncarious Cervical Lesions. (United States)

    Oliveira, Bmb; Ulbaldini, Alm; Sato, F; Baesso, M L; Bento, A C; Andrade, Lhc; Lima, S M; Pascotto, R C


    The purpose of this study was to evaluate the chemical bonds of a self-etch 10-methacryloyloxydecyl dihydrogen phosphate (10-MDP) adhesive to natural noncarious cervical lesions (NCCLs) and compare them with those occurring in sclerotic dentin in artificially prepared defects (APDs). Four human teeth with natural NCCLs on the buccal surface were selected. Artificial defects matching the natural lesions were prepared on the lingual surface of the same teeth serving as control. Micro-Raman (MR) spectroscopy was used to quantify mineral content in natural NCCLs and in APDs. Fourier transform infrared-photoacoustic spectroscopy (FTIR-PAS) readouts were taken before and after adhesive application to analyze the protein matrix/mineral (M:M) ratio and chemical interactions between 10-MDP adhesive and dentin. The MR and FTIR-PAS spectra collected from natural NCCLs demonstrated a larger area of the band (961 cm(-1), PO4) and lower M:M ratio, respectively, characterizing a hypermineralized dentin, compared with APDs. FTIR-PAS demonstrated emergence of a peak (1179 cm(-1), P=O) in spectra after adhesive treatment, demonstrating a more intense chemical interaction in natural NCCLs. The results demonstrated that chemical bonding of 10-MDP adhesive to natural NCCLs is more intense, due to the hypermineralized surface, and suggest that it is unnecessary to remove the hypermineralized layer with burs, as this may decrease the chemical bonding potential of 10-MDP.

  3. Influence of exothermic chemical reactions on laser-induced shock waves. (United States)

    Gottfried, Jennifer L


    Differences in the excitation of non-energetic and energetic residues with a 900 mJ, 6 ns laser pulse (1064 nm) have been investigated. Emission from the laser-induced plasma of energetic materials (e.g. triaminotrinitrobenzene [TATB], cyclotrimethylene trinitramine [RDX], and hexanitrohexaazaisowurtzitane [CL-20]) is significantly reduced compared to non-energetic materials (e.g. sugar, melamine, and l-glutamine). Expansion of the resulting laser-induced shock wave into the air above the sample surface was imaged on a microsecond timescale with a high-speed camera recording multiple frames from each laser shot; the excitation of energetic materials produces larger heat-affected zones in the surrounding atmosphere (facilitating deflagration of particles ejected from the sample surface), results in the formation of additional shock fronts, and generates faster external shock front velocities (>750 m s(-1)) compared to non-energetic materials (550-600 m s(-1)). Non-explosive materials that undergo exothermic chemical reactions in air at high temperatures such as ammonium nitrate and magnesium sulfate produce shock velocities which exceed those of the inert materials but are less than those generated by the exothermic reactions of explosive materials (650-700 m s(-1)). The most powerful explosives produced the highest shock velocities. A comparison to several existing shock models demonstrated that no single model describes the shock propagation for both non-energetic and energetic materials. The influence of the exothermic chemical reactions initiated by the pulsed laser on the velocity of the laser-induced shock waves has thus been demonstrated for the first time.

  4. Effective identification of Akt interacting proteins by two-step chemical crosslinking, co-immunoprecipitation and mass spectrometry. (United States)

    Huang, Bill X; Kim, Hee-Yong


    Akt is a critical protein for cell survival and known to interact with various proteins. However, Akt binding partners that modulate or regulate Akt activation have not been fully elucidated. Identification of Akt-interacting proteins has been customarily achieved by co-immunoprecipitation combined with western blot and/or MS analysis. An intrinsic problem of the method is loss of interacting proteins during procedures to remove non-specific proteins. Moreover, antibody contamination often interferes with the detection of less abundant proteins. Here, we developed a novel two-step chemical crosslinking strategy to overcome these problems which resulted in a dramatic improvement in identifying Akt interacting partners. Akt antibody was first immobilized on protein A/G beads using disuccinimidyl suberate and allowed to bind to cellular Akt along with its interacting proteins. Subsequently, dithiobis[succinimidylpropionate], a cleavable crosslinker, was introduced to produce stable complexes between Akt and binding partners prior to the SDS-PAGE and nanoLC-MS/MS analysis. This approach enabled identification of ten Akt partners from cell lysates containing as low as 1.5 mg proteins, including two new potential Akt interacting partners. None of these but one protein was detectable without crosslinking procedures. The present method provides a sensitive and effective tool to probe Akt-interacting proteins. This strategy should also prove useful for other protein interactions, particularly those involving less abundant or weakly associating partners.

  5. Highly asymmetric interaction forces induced by acoustic waves in coupled plate structures

    CERN Document Server

    Fan, Xiying; Zhang, Shenwei; Ke, Manzhu; Liu, Zhengyou


    Mutual forces can be induced between coupled structures when illuminated by external acoustic waves. In this Letter, we propose a concept of asymmetric interaction between two coupled plate-like structures, which is generated by oppositely incident plane waves. Besides the striking contrast in magnitude, the mutual force induced by one of the incidences can be tuned extremely strong due to the resonant excitation of the flexural plate modes. The highly asymmetric interaction with enhanced strength in single side should be potentially useful, such as in designing ultrasound instruments and sensors.

  6. Characterization of chemically induced liver injuries using gene co-expression modules.

    Directory of Open Access Journals (Sweden)

    Gregory J Tawa

    Full Text Available Liver injuries due to ingestion or exposure to chemicals and industrial toxicants pose a serious health risk that may be hard to assess due to a lack of non-invasive diagnostic tests. Mapping chemical injuries to organ-specific damage and clinical outcomes via biomarkers or biomarker panels will provide the foundation for highly specific and robust diagnostic tests. Here, we have used DrugMatrix, a toxicogenomics database containing organ-specific gene expression data matched to dose-dependent chemical exposures and adverse clinical pathology assessments in Sprague Dawley rats, to identify groups of co-expressed genes (modules specific to injury endpoints in the liver. We identified 78 such gene co-expression modules associated with 25 diverse injury endpoints categorized from clinical pathology, organ weight changes, and histopathology. Using gene expression data associated with an injury condition, we showed that these modules exhibited different patterns of activation characteristic of each injury. We further showed that specific module genes mapped to 1 known biochemical pathways associated with liver injuries and 2 clinically used diagnostic tests for liver fibrosis. As such, the gene modules have characteristics of both generalized and specific toxic response pathways. Using these results, we proposed three gene signature sets characteristic of liver fibrosis, steatosis, and general liver injury based on genes from the co-expression modules. Out of all 92 identified genes, 18 (20% genes have well-documented relationships with liver disease, whereas the rest are novel and have not previously been associated with liver disease. In conclusion, identifying gene co-expression modules associated with chemically induced liver injuries aids in generating testable hypotheses and has the potential to identify putative biomarkers of adverse health effects.

  7. Characterization of Chemically Induced Liver Injuries Using Gene Co-Expression Modules (United States)

    Tawa, Gregory J.; AbdulHameed, Mohamed Diwan M.; Yu, Xueping; Kumar, Kamal; Ippolito, Danielle L.; Lewis, John A.; Stallings, Jonathan D.; Wallqvist, Anders


    Liver injuries due to ingestion or exposure to chemicals and industrial toxicants pose a serious health risk that may be hard to assess due to a lack of non-invasive diagnostic tests. Mapping chemical injuries to organ-specific damage and clinical outcomes via biomarkers or biomarker panels will provide the foundation for highly specific and robust diagnostic tests. Here, we have used DrugMatrix, a toxicogenomics database containing organ-specific gene expression data matched to dose-dependent chemical exposures and adverse clinical pathology assessments in Sprague Dawley rats, to identify groups of co-expressed genes (modules) specific to injury endpoints in the liver. We identified 78 such gene co-expression modules associated with 25 diverse injury endpoints categorized from clinical pathology, organ weight changes, and histopathology. Using gene expression data associated with an injury condition, we showed that these modules exhibited different patterns of activation characteristic of each injury. We further showed that specific module genes mapped to 1) known biochemical pathways associated with liver injuries and 2) clinically used diagnostic tests for liver fibrosis. As such, the gene modules have characteristics of both generalized and specific toxic response pathways. Using these results, we proposed three gene signature sets characteristic of liver fibrosis, steatosis, and general liver injury based on genes from the co-expression modules. Out of all 92 identified genes, 18 (20%) genes have well-documented relationships with liver disease, whereas the rest are novel and have not previously been associated with liver disease. In conclusion, identifying gene co-expression modules associated with chemically induced liver injuries aids in generating testable hypotheses and has the potential to identify putative biomarkers of adverse health effects. PMID:25226513

  8. Inhibition of Reaper-induced apoptosis by interaction with inhibitor of apoptosis proteins (IAPs)



    IAPs comprise a family of inhibitors of apoptosis found in viruses and animals. In vivo binding studies demonstrated that both baculovirus and Drosophila IAPs physically interact with an apoptosis-inducing protein of Drosophila, Reaper (RPR), through their baculovirus IAP repeat (BIR) region. Expression of IAPs blocked RPR-induced apoptosis and resulted in the accumulation of RPR in punctate perinuclear locations which coincided with IAP localization. When expressed alone, RPR rapidly disappe...

  9. Improved limit on the induced scalar interaction in nuclear. beta. -decay

    Energy Technology Data Exchange (ETDEWEB)

    Szybisz, L.; Silbergleit, V.M.


    An improved procedure which allows to diminish by almost a factor 2 the upper limit on the induced scalar interaction obtained from a study of superallowed Fermi ..beta..-transitions is reported. The new limit, fsub(S) <= 0.6 x 10/sup -3/ < fsub(M) = 1.0 x 10/sup -3/, supports the CVC theory and the invariance of weak interactions under G-parity transformation.

  10. Abnormal development of tapetum and microspores induced by chemical hybridization agent SQ-1 in wheat. (United States)

    Wang, Shuping; Zhang, Gaisheng; Song, Qilu; Zhang, Yingxin; Li, Zheng; Guo, Jialin; Niu, Na; Ma, Shoucai; Wang, Junwei


    Chemical hybridization agent (CHA)-induced male sterility is an important tool in crop heterosis. To demonstrate that CHA-SQ-1-induced male sterility is associated with abnormal tapetal and microspore development, the cytology of CHA-SQ-1-treated plant anthers at various developmental stages was studied by light microscopy, scanning and transmission electron microscopy, in situ terminal deoxynucleotidyl transferasemediated dUTP nick end-labelling (TUNEL) assay and DAPI staining. The results indicated that the SQ-1-treated plants underwent premature tapetal programmed cell death (PCD), which was initiated at the early-uninucleate stage of microspore development and continued until the tapetal cells were completely degraded; the process of microspore development was then blocked. Microspores with low-viability (fluorescein diacetate staining) were aborted. The study suggests that premature tapetal PCD is the main cause of pollen abortion. Furthermore, it determines the starting period and a key factor in CHA-SQ-1-induced male sterility at the cell level, and provides cytological evidence to further study the mechanism between PCD and male sterility.

  11. Hazard classification of chemicals inducing haemolytic anaemia: An EU regulatory perspective. (United States)

    Muller, Andre; Jacobsen, Helene; Healy, Edel; McMickan, Sinead; Istace, Fréderique; Blaude, Marie-Noëlle; Howden, Peter; Fleig, Helmut; Schulte, Agnes


    Haemolytic anaemia is often induced following prolonged exposure to chemical substances. Currently, under EU Council Directive 67/548/EEC, substances which induce such effects are classified as dangerous and assigned the risk phrase R48 'Danger of serious damage to health by prolonged exposure.' Whilst the general classification criteria for this endpoint are outlined in Annex VI of this Directive, they do not provide specific information to assess haemolytic anaemia. This review produced by the EU Working Group on Haemolytic Anaemia provides a toxicological assessment of haemolytic anaemia and proposes criteria that can be used in the assessment for classification of substances which induce such effects. An overview of the primary and secondary effects of haemolytic anaemia which can occur in rodent repeated dose toxicity studies is given. A detailed analysis of the toxicological significance of such effects is then performed and correlated with the general classification criteria used for this endpoint. This review intends to give guidance when carrying out an assessment for classification for this endpoint and to allow for better transparency in the decision-making process on when to classify based on the presence of haemolytic anaemia in repeated dose toxicity studies. The extended classification criteria for haemolytic anaemia outlined in this review were accepted by the EU Commission Working Group on the Classification and Labelling of Dangerous Substances in September 2004.

  12. Abnormal development of tapetum and microspores induced by chemical hybridization agent SQ-1 in wheat.

    Directory of Open Access Journals (Sweden)

    Shuping Wang

    Full Text Available Chemical hybridization agent (CHA-induced male sterility is an important tool in crop heterosis. To demonstrate that CHA-SQ-1-induced male sterility is associated with abnormal tapetal and microspore development, the cytology of CHA-SQ-1-treated plant anthers at various developmental stages was studied by light microscopy, scanning and transmission electron microscopy, in situ terminal deoxynucleotidyl transferasemediated dUTP nick end-labelling (TUNEL assay and DAPI staining. The results indicated that the SQ-1-treated plants underwent premature tapetal programmed cell death (PCD, which was initiated at the early-uninucleate stage of microspore development and continued until the tapetal cells were completely degraded; the process of microspore development was then blocked. Microspores with low-viability (fluorescein diacetate staining were aborted. The study suggests that premature tapetal PCD is the main cause of pollen abortion. Furthermore, it determines the starting period and a key factor in CHA-SQ-1-induced male sterility at the cell level, and provides cytological evidence to further study the mechanism between PCD and male sterility.

  13. Chemical chaperones reduce ionizing radiation-induced endoplasmic reticulum stress and cell death in IEC-6 cells

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Eun Sang; Lee, Hae-June; Lee, Yoon-Jin [Division of Radiation Effects, Korea Institute of Radiological and Medical Sciences, Seoul 139-706 (Korea, Republic of); Jeong, Jae-Hoon [Division of Radiotherapy, Korea Institute of Radiological and Medical Sciences, Seoul 139-706 (Korea, Republic of); Kang, Seongman [Division of Life Sciences, Korea University, Seoul 136-701 (Korea, Republic of); Lim, Young-Bin, E-mail: [Division of Radiation Effects, Korea Institute of Radiological and Medical Sciences, Seoul 139-706 (Korea, Republic of)


    Highlights: • UPR activation precedes caspase activation in irradiated IEC-6 cells. • Chemical ER stress inducers radiosensitize IEC-6 cells. • siRNAs that targeted ER stress responses ameliorate IR-induced cell death. • Chemical chaperons prevent cell death in irradiated IEC-6 cells. - Abstract: Radiotherapy, which is one of the most effective approaches to the treatment of various cancers, plays an important role in malignant cell eradication in the pelvic area and abdomen. However, it also generates some degree of intestinal injury. Apoptosis in the intestinal epithelium is the primary pathological factor that initiates radiation-induced intestinal injury, but the mechanism by which ionizing radiation (IR) induces apoptosis in the intestinal epithelium is not clearly understood. Recently, IR has been shown to induce endoplasmic reticulum (ER) stress, thereby activating the unfolded protein response (UPR) signaling pathway in intestinal epithelial cells. However, the consequences of the IR-induced activation of the UPR signaling pathway on radiosensitivity in intestinal epithelial cells remain to be determined. In this study, we investigated the role of ER stress responses in IR-induced intestinal epithelial cell death. We show that chemical ER stress inducers, such as tunicamycin or thapsigargin, enhanced IR-induced caspase 3 activation and DNA fragmentation in intestinal epithelial cells. Knockdown of Xbp1 or Atf6 with small interfering RNA inhibited IR-induced caspase 3 activation. Treatment with chemical chaperones prevented ER stress and subsequent apoptosis in IR-exposed intestinal epithelial cells. Our results suggest a pro-apoptotic role of ER stress in IR-exposed intestinal epithelial cells. Furthermore, inhibiting ER stress may be an effective strategy to prevent IR-induced intestinal injury.


    Institute of Scientific and Technical Information of China (English)

    Qixiang Wang; Guoqing Ning; Fei Wei; Guohua Luo


    Multi-walled carbon nanotubes (MWNTs) with 20 nm outer diameter were prepared by chemical vapor deposition of ethylene using ultrafine surface-modified acicular α-Fe catalyst particles. The growth mechanism of MWNTs on the larger catalyst particles are attributed to the interaction between the Fe nanoparticles with the surface-modified silica layer. This interaction-mediated growth mechanism is illustrated by studying the electronic, atomic and crystal properties of surface-modified catalysts and MWNTs products by characterization with X-ray diffraction (XRD), transmission electron microscopy (TEM), high resolution transmission electron microscopy (HRTEM), thermal gravimetric analysis (TGA) and Raman spectra.

  15. Status Report on the Fabrication of Fuel Cladding Chemical Interaction Test Articles for ATR Irradiations

    Energy Technology Data Exchange (ETDEWEB)

    Field, Kevin G. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Howard, Richard H. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)


    FeCrAl alloys are a promising new class of alloys for light water reactor (LWR) applications due to their superior oxidation and corrosion resistance in high temperature environments. The current R&D efforts have focused on the alloy composition and processing routes to generate nuclear grade FeCrAl alloys with optimized properties for enhanced accident tolerance while maintaining properties needed for normal operation conditions. Therefore, the composition and processing routes must be optimized to maintain the high temperature steam oxidation (typically achieved by increasing the Cr and Al content) while still exhibiting properties conducive to normal operation in a LWR (such as radiation tolerance where reducing Cr content is favorable). Within this balancing act is the addition of understanding the influence on composition and processing routes on the FeCrAl alloys for fuel-cladding chemical interactions (FCCI). Currently, limited knowledge exists on FCCI for the FeCrAl-UO2 clad-fuel system. To overcome the knowledge gaps on the FCCI for the FeCrAl-UO2 clad-fuel system a series of fueled irradiation tests have been developed for irradiation in the Advanced Test Reactor (ATR) housed at the Idaho National Laboratory (INL). The first series of tests has already been reported. These tests used miniaturized 17x17 PWR fuel geometry rodlets of second-generation FeCrAl alloys fueled with industrial Westinghouse UO2 fuel. These rodlets were encapsulated within a stainless steel housing.To provide high fidelity experiments and more robust testing, a new series of rodlets have been developed deemed the Accident Tolerant Fuel Experiment #1 Oak Ridge National Laboratory FCCI test (ATF-1 ORNL FCCI). The main driving factor, which is discussed in detail, was to provide a radiation environment where prototypical fuel-clad interface temperatures are met while still maintaining constant contact between industrial fuel and the candidate cladding alloys

  16. Magnesium bicarbonate and carbonate interactions in aqueous solutions: An infrared spectroscopic and quantum chemical study (United States)

    Stefánsson, Andri; Lemke, Kono H.; Bénézeth, Pascale; Schott, Jacques


    The interaction of magnesium with bicarbonate and carbonate ions in aqueous solutions was studied using infrared spectroscopy and quantum chemical calculations. Using the infrared vibrational bands for HCO3- and CO32- at 1200-1450 cm-1 (δC-OH, vS and v3) together with their molar absorptivity (ε), the concentrations of the HCO3- and CO32- ions and the corresponding Mg ion pairs have been determined. In the absence of Mg2+, measured spectra were accurately reproduced assuming that only HCO3- and CO32- were present in solution. Upon addition of Mg2+ at fixed pH, infrared spectra were observed to shift indicating presence of the MgHCO3+ and MgCO3 (aq) ion pairs. From measurements, the second ionization constant of carbonic acid and the MgHCO3+ and MgCO3 (aq) ion pair formation constants have been obtained, these being logK2 = -10.34 ± 0.04, logKMgHCO3+ = 1.12 ± 0.11 and logKMgCO3 = 2.98 ± 0.06, respectively. To support our experimental infrared measurements and to gain further insight into the molecular nature of the ion pair formation, density functional theory (DFT) calculations with VPT2 anharmonic correction were conducted. The most stable geometries predicted for the MgHCO3+ and MgCO3 (aq) ion pairs were a bi-dentate [MgHCO3]+(H2O)n and a monodentate [MgHCO3]+(OH)(H2O)n complexes, respectively. The predicted frequencies for HCO3-, CO32- and MgHCO3+ were found to shift toward those experimentally measured with an increasing H2O solvation number where possible band shifts were predicted for MgCO3 (aq) relative to CO32-, this being dependent on the exact structure and hydration of the bulk MgCO3 (aq) ion pair. Experimentally, the ion pair formations were found to have insignificant effects on the δC-OH, vS and v3 vibrational frequencies. The speciation of dissolved inorganic carbon may be significantly influenced by ion pair formation, particularly in alkaline solutions where they may be the predominant species.

  17. Research on the Interaction of Hydrogen-Bond Acidic Polymer Sensitive Sensor Materials with Chemical Warfare Agents Simulants by Inverse Gas Chromatography


    Liu Yang; Qiang Han; Shuya Cao; Feng Huang; Molin Qin; Chenghai Guo; Mingyu Ding


    Hydrogen-bond acidic polymers are important high affinity materials sensitive to organophosphates in the chemical warfare agent sensor detection process. Interactions between the sensor sensitive materials and chemical warfare agent simulants were studied by inverse gas chromatography. Hydrogen bonded acidic polymers, i.e., BSP3, were prepared for micro-packed columns to examine the interaction. DMMP (a nerve gas simulant) and 2-CEES (a blister agent simulant) were used as probes. Chemical an...

  18. Supramolecular Interactions in Secondary Plant Cell Walls: Effect of Lignin Chemical Composition Revealed with the Molecular Theory of Solvation. (United States)

    Silveira, Rodrigo L; Stoyanov, Stanislav R; Gusarov, Sergey; Skaf, Munir S; Kovalenko, Andriy


    Plant biomass recalcitrance, a major obstacle to achieving sustainable production of second generation biofuels, arises mainly from the amorphous cell-wall matrix containing lignin and hemicellulose assembled into a complex supramolecular network that coats the cellulose fibrils. We employed the statistical-mechanical, 3D reference interaction site model with the Kovalenko-Hirata closure approximation (or 3D-RISM-KH molecular theory of solvation) to reveal the supramolecular interactions in this network and provide molecular-level insight into the effective lignin-lignin and lignin-hemicellulose thermodynamic interactions. We found that such interactions are hydrophobic and entropy-driven, and arise from the expelling of water from the mutual interaction surfaces. The molecular origin of these interactions is carbohydrate-π and π-π stacking forces, whose strengths are dependent on the lignin chemical composition. Methoxy substituents in the phenyl groups of lignin promote substantial entropic stabilization of the ligno-hemicellulosic matrix. Our results provide a detailed molecular view of the fundamental interactions within the secondary plant cell walls that lead to recalcitrance.

  19. Annealing-induced changes in chemical bonding and surface characteristics of chemical solution deposited Pb0.95La0.05Zr0.54Ti0.46O3 thin films (United States)

    Batra, Vaishali; Ramana, C. V.; Kotru, Sushma


    We report the effect of post deposition annealing temperature (Ta = 550 and 750 °C) on the surface morphology, chemical bonding and structural development of lanthanum doped lead zirconate titanate (Pb0.95La0.05Zr0.54Ti0.46O3; referred to PLZT) thin films prepared using chemical solution deposition method. Atomic force microscopy demonstrates formation of nanocrystallites in the film annealed at Ta = 750 °C. X-ray photoelectron spectroscopy (XPS) analyses indicate that the binding energies (BE) of the Pb 4f, Zr 3d, and Ti 2p doublet experience a positive energy shift at Ta = 750 °C, whereas the BE of O 1s and La 3d doublet show a negative shift with respect to the BE of the films annealed at Ta = 750 °C. Thermal induced crystallization and chemical modification is evident from XPS results. The Ar+ sputtering of the films reveals change in oxidation state and chemical bonding between the constituent atoms, with respect to Ta. Raman spectroscopy used to study phonon-light interactions show shift in longitudinal and transverse optical modes with the change in Ta, confirming the change in phase and crystallinity of these films. The results suggest annealing at Ta = 750 °C yield crystalline perovskite PLZT films, which is essential to obtain photovoltaic response from devices based on such films.

  20. Combination of cascade chemical reactions with graphene-DNA interaction to develop new strategy for biosensor fabrication. (United States)

    Zhu, Xiaoli; Sun, Liya; Chen, Yangyang; Ye, Zonghuang; Shen, Zhongming; Li, Genxi


    Graphene, a single atom thick and two dimensional carbon nano-material, has been proven to possess many unique properties, one of which is the recent discovery that it can interact with single-stranded DNA through noncovalent π-π stacking. In this work, we demonstrate that a new strategy to fabricate many kinds of biosensors can be developed by combining this property with cascade chemical reactions. Taking the fabrication of glucose sensor as an example, while the detection target, glucose, may regulate the graphene-DNA interaction through three cascade chemical reactions, electrochemical techniques are employed to detect the target-regulated graphene-DNA interaction. Experimental results show that in a range from 5μM to 20mM, the glucose concentration is in a natural logarithm with the logarithm of the amperometric response, suggesting a best detection limit and detection range. The proposed biosensor also shows favorable selectivity, and it has the advantage of no need for labeling. What is more, by controlling the cascade chemical reactions, detection of a variety of other targets may be achieved, thus the strategy proposed in this work may have a wide application potential in the future.

  1. Capsaicin-induced corneal lesions in mice and the effects of chemical sympathectomy. (United States)

    Shimizu, T; Izumi, K; Fujita, S; Koja, T; Sorimachi, M; Ohba, N; Fukuda, T


    Effects of chemical sympathectomy on corneal changes induced in mice by a s.c. injection of capsaicin were investigated. Pretreatment with a s.c. injection of 6-hydroxydopamine (6-OHDA) on the 1st and 2nd postnatal day or on the 14th and 15th postnatal day led to a marked suppression of the capsaicin-induced corneal lesions. This suppressive effect also was evident in case of administration after capsaicin treatment. Intraventricular injection of 6-OHDA had a slight, transient effect. DSP4 [N-(2-chloroethyl)-N-ethyl-2-bromobenzylamine], another potent substance used for sympathetic denervation, had a suppressive effect similar to that of 6-OHDA. The concentration of capsaicin in tissues of the head was unaltered with 6-OHDA. The content of substance P (SP) in the ocular anterior segments was decreased, dose-dependently, with capsaicin administration. Neonatal administration of 6-OHDA decreased the rate of capsaicin-induced reduction of SP. However, this effect of 6-OHDA was too slight to explain the suppression of the corneal lesions, as the intensity score of lesions with a large dose of capsaicin after 6-OHDA was lower than that with a small dose of capsaicin without 6-OHDA, whereas SP content in the former was still much lower than that in the latter. On the other hand, the content of norepinephrine in the ocular tissues was decreased in the presence of 6-OHDA but not capsaicin. These results suggest that the corneal changes induced by capsaicin are largely inhibited by a decreased activity in the peripheral sympathetic system.

  2. Critical role of surface chemical modifications induced by length shortening on multi-walled carbon nanotubes-induced toxicity

    Directory of Open Access Journals (Sweden)

    Bussy Cyrill


    Full Text Available Abstract Given the increasing use of carbon nanotubes (CNT in composite materials and their possible expansion to new areas such as nanomedicine which will both lead to higher human exposure, a better understanding of their potential to cause adverse effects on human health is needed. Like other nanomaterials, the biological reactivity and toxicity of CNT were shown to depend on various physicochemical characteristics, and length has been suggested to play a critical role. We therefore designed a comprehensive study that aimed at comparing the effects on murine macrophages of two samples of multi-walled CNT (MWCNT specifically synthesized following a similar production process (aerosol-assisted CVD, and used a soft ultrasonic treatment in water to modify the length of one of them. We showed that modification of the length of MWCNT leads, unavoidably, to accompanying structural (i.e. defects and chemical (i.e. oxidation modifications that affect both surface and residual catalyst iron nanoparticle content of CNT. The biological response of murine macrophages to the two different MWCNT samples was evaluated in terms of cell viability, pro-inflammatory cytokines secretion and oxidative stress. We showed that structural defects and oxidation both induced by the length reduction process are at least as responsible as the length reduction itself for the enhanced pro-inflammatory and pro-oxidative response observed with short (oxidized compared to long (pristine MWCNT. In conclusion, our results stress that surface properties should be considered, alongside the length, as essential parameters in CNT-induced inflammation, especially when dealing with a safe design of CNT, for application in nanomedicine for example.

  3. Physical and Chemical Interactions with Conspecifics Mediate Sex Change in a Protandrous Gastropod Crepidula fornicata. (United States)

    Cahill, Abigail E; Juman, Alia Rehana; Pellman-Isaacs, Aaron; Bruno, William T


    The protandrous marine snail Crepidula fornicata has been a theoretical and empirical model for studies of sex change for many decades. We investigated the social conditions under which sex change occurs in this species by manipulating physical and chemical contact with conspecifics. Male snails were either in physical and chemical contact with females or in chemical contact with, but physically isolated from, females. Males were tested both with living females and with empty, sterilized shells. Males that were physically touching a living female were less likely to change sex than the isolated controls, while males in chemical (but not physical) contact with females changed sex no slower than the isolated controls. These results provide experimental evidence that the factor controlling sex change in C. fornicata is due to a contact-borne inhibitor associated with female conspecifics. These findings serve as a basis for future studies of sex change in this model system.

  4. Modeling early physical and chemical events for DNA damage induced by photons and tritium beta particles

    Energy Technology Data Exchange (ETDEWEB)

    Moiseenko, V. [McMaster Univ., Dept. of Physics and Astronomy, Hamilton, Ontario (Canada); Waker, A.J. [Atomic Energy of Canada Limited, Chalk River, Ontario (Canada); Prestwich, W.V. [McMaster Univ., Dept. of Physics and Astronomy, Hamilton, Ontario (Canada)


    A method has been developed to model production of single-strand breaks (SSB) and double-strand breaks (DSB) in Deoxyribo Nucleic Acid (DNA) by ionizing radiations. Modeling is carried out by Monte Carlo means and includes consideration of direct energy depositions in DNA molecules, production of chemical species following water radiolysis, diffusion of chemical species, and their interactions with each other and DNA. Computer-generated electron tracks in liquid water are used to model energy deposition and to derive the initial localization of chemical species. Atomistic representation of the DNA with a first hydration shell is used to derive direct energy depositions in DNA molecules and the resulting consequences, and to derive coordinates of reactive sites for modeling of the chemical stage of radiation damage. Diffusion of chemical species is followed in time, and the reactions of species with each other and DNA are considered to occur in an encounter-controlled manner. Time of diffusion follow-up is restricted to 10{sup -12}- 10{sup -9} s, which yields a diffusion length of hydroxyl radicals comparable to that in the cellular environment. DNA SSB are assumed to result from any direct energy depositions in the sugar/phosphate moiety, ionizations in water molecules bound to sugar/phosphate and hydroxyl attacks on deoxyribose. DSB are assumed to result from two SSB on opposite strands separated by 10 or fewer base pairs. Photon radiations in the energy range 70 keV-1 MeV and tritium beta particles are considered. It is shown that for naked DNA in B-form (the configuration thought to be most biologically relevant) the effectiveness of tritium for SSB and DSB production is, within statistical uncertainties, comparable to photon radiation with energies in the range 70 keV-1 MeV, although a tendency for increased DSB production has been observed for 70 keV photons that represent orthovoltage X-rays and for tritium beta particles. It is predicted that hydroxyl

  5. Protective role of food supplement Spirulina fusiformis in chemical induced hepatotoxicity: A Bromobenzene model in rats

    Directory of Open Access Journals (Sweden)

    Evan Prince Sabina


    Full Text Available The present study evaluated the efficacy of Spirulina fusiformis in protecting against chemical induced hepatotoxicity in rats using Bromobenzene as the candidate toxin. A single oral dose of bromobenzene (BB (10mmol/kg b.w. resulted in significant (p< 0.05 decrease in antioxidant levels (catalase, superoxide dismutase, glutathione-S-transferase, glutathione peroxidese, total reduced glutathione and total protein, and significant (p< 0.05 increase in the levels of serum bilirubin, liver enzymes (alanine transaminase, aspartate transaminase and alkaline phosphatase indicating the induction of hepatotoxicity. Spirulina fusiformis (400 mg/kg b.w was orally administered for 8 days prior to the administration of BB and was seen to protect the above parameters from significant changes upon challenge with bromobenzene. This was also confirmed by the histological examination of liver tissues after sacrifice. The protective effect of Spirulina fusiformis was comparable to that of the standard hepatoprotective drug sylimarin.

  6. Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces. (United States)

    Maeda, Satoshi; Harabuchi, Yu; Takagi, Makito; Taketsugu, Tetsuya; Morokuma, Keiji


    In this account, a technical overview of the artificial force induced reaction (AFIR) method is presented. The AFIR method is one of the automated reaction-path search methods developed by the authors, and has been applied extensively to a variety of chemical reactions, such as organocatalysis, organometallic catalysis, and photoreactions. There are two modes in the AFIR method, i.e., a multicomponent mode and a single-component mode. The former has been applied to bimolecular and multicomponent reactions and the latter to unimolecular isomerization and dissociation reactions. Five numerical examples are presented for an Aldol reaction, a Claisen rearrangement, a Co-catalyzed hydroformylation, a fullerene structure search, and a nonradiative decay path search in an electronically excited naphthalene molecule. Finally, possible applications of the AFIR method are discussed.

  7. Al-Induced Crystallization Growth of Si Films by Inductively Coupled Plasma Chemical Vapour Deposition

    Institute of Scientific and Technical Information of China (English)

    LI Jun-Shuai; WANG Jin-Xiao; YIN Min; GAO Ping-Qi; HE De-Yan


    Polycrystalline Si (poly-Si) films are in situ grown on Al-coated glass substrates by inductively coupled plasma chemical vapour deposition at a temperature as low as 350 C. Compared to the traditional annealing crystallization of amorphous Si/Al-layer structures, no layer exchange is observed and the resultant poly-Si film is much thicker than Al layer. By analysing the depth profiles of the elemental composition, no remains of Al atoms are detected in Si layer within the limit (< 0.01 at. %) of the used evaluations. It is indicated that the poly-Si material obtained by Al-induced crystallization growth has more potential applications than that prepared by annealing the amorphous Si/Al-layer structures.

  8. High Fidelity Tape Transfer Printing Based On Chemically Induced Adhesive Strength Modulation (United States)

    Sim, Kyoseung; Chen, Song; Li, Yuhang; Kammoun, Mejdi; Peng, Yun; Xu, Minwei; Gao, Yang; Song, Jizhou; Zhang, Yingchun; Ardebili, Haleh; Yu, Cunjiang


    Transfer printing, a two-step process (i.e. picking up and printing) for heterogeneous integration, has been widely exploited for the fabrication of functional electronics system. To ensure a reliable process, strong adhesion for picking up and weak or no adhesion for printing are required. However, it is challenging to meet the requirements of switchable stamp adhesion. Here we introduce a simple, high fidelity process, namely tape transfer printing(TTP), enabled by chemically induced dramatic modulation in tape adhesive strength. We describe the working mechanism of the adhesion modulation that governs this process and demonstrate the method by high fidelity tape transfer printing several types of materials and devices, including Si pellets arrays, photodetector arrays, and electromyography (EMG) sensors, from their preparation substrates to various alien substrates. High fidelity tape transfer printing of components onto curvilinear surfaces is also illustrated.

  9. Heuristic model of chemically induced electron spin polarization in two dimensions (United States)

    Adrian, Frank J.


    A heuristic model of chemically induced electron spin polarization (CIDEP) that breaks the polarization mechanism into its component steps, with each step governed by an appropriate solution of the diffusion equation, is extended from a three to a two-dimensional system. The required solution of the 2D diffusion equation is provided by a relatively simple analytic approximation to the usual infinite series solution. The model yields the polarization and its time development for weak to strong singlet-triplet mixing in the radical pairs, whereas previous models are limited to very weak or very strong mixing. Its results agree with a variational solution of an integral equation of Monchick and are encouraging for observation of CIDEP in dimensionally restricted systems. The method also may be applicable to other diffusion-controlled, spin-dependent chemistry in spatially restricted environments.

  10. Silencing of Inducible Immunoproteasome Subunit Expression by Chemically Modified siRNA and shRNA. (United States)

    Gvozdeva, Olga V; Prassolov, Vladimir S; Zenkova, Marina A; Vlassov, Valentin V; Chernolovskaya, Elena L


    Overexpression of inducible subunits of immunoproteasome is related to pathogenesis of some chronic diseases. Specific inhibition of the immunosubunits may be used for the treatment of these diseases and RNA interference is one of the potent methods used in this area. We designed 2'-O-methyl modified siRNAs with selectively protected nuclease-sensitive sites, which efficiently silence LMP2, LMP7, and MECL-1 genes expression. To provide stable long-lasting inhibition of target genes, short-hairpin RNAs (shRNA) expressed by lentiviral vectors were constructed. Our results demonstrated that chemically modified siRNAs inhibited the expression of target genes with similar efficiency or with efficiency exceeding that of corresponding shRNAs and provide silencing effect for 5 days.

  11. Self-consistent electric field-induced dipole interaction of colloidal spheres, cubes, rods, and dumbbells

    NARCIS (Netherlands)

    Kwaadgras, Bas W.; Van Roij, René; Dijkstra, Marjolein


    When calculating the interaction between electric field-induced dipoles, the dipole moments are often taken to be equal to their polarizability multiplied by the external electric field. However, this approach is not exact, since it does not take into account the fact that particles with a dipole mo

  12. Roughness-induced fluid interface fluctuations due to polar and apolar interactions

    NARCIS (Netherlands)

    Palasantzas, G; Backx, G


    We investigate substrate roughness-induced fluctuations on liquid films in the presence of polar (exponential) and apolar (van der Waals) interactions in the complete wetting regime. The liquid/vapor interface roughness amplitude sigma(w) increases rapidly with film thickness epsilon above a critica

  13. Critical interaction strength for surfactant-induced mesomorphic structures in polymer-surfactant systems

    NARCIS (Netherlands)

    Ruokolainen, J.; Torkkeli, M.; Serimaa, R.; Vahvaselka, S.; Saariaho, M.; ten Brinke, G.; Ikkala, O.; Vahvaselkä, Sakari


    The critical interaction strength to induce mesomorphic structures in flexible polymers by complexing with surfactants is determined by using surfactants with different hydrogen-bonding strengths;. Two essential requirements have to be satisfied: (i) the association has to be strong enough, otherwis

  14. Interaction-induced effects in the nonlinear coherent response of quantum-well excitons

    DEFF Research Database (Denmark)

    Wagner, Hans Peter; Schätz, A.; Langbein, Wolfgang Werner;


    Interaction-induced processes are studied using the third-order nonlinear polarization created in polarization-dependent four-wave-mixing experiments (FWM) on a ZnSe single quantum well. We discuss their influence by a comparison of the experimental FWM with calculations based on extended optical...

  15. Classical ab initio van der Waals interactions from many-body dispersion and multipole machine learning models trained in chemical space

    CERN Document Server

    Bereau, Tristan; von Lilienfeld, O Anatole


    Accurate predictions of van der Waals forces require faithful models of dispersion, permanent and induced multipole-moments, as well as penetration and repulsion. We introduce a universal combined physics- and data-driven model of dispersion and multipole-moment contributions, respectively. Atomic multipoles are estimated "on-the-fly" for any organic molecule in any conformation using a machine learning approach trained on quantum chemistry results for tens of thousands of atoms in varying chemical environments drawn from thousands of organic molecules. Globally neutral, cationic, and anionic molecular charge states can be treated with individual models. Dispersion interactions are included via recently-proposed classical many-body potentials. For nearly one thousand intermolecular dimers, this approximate van der Waals model is found to reach an accuracy similar to that of state-of-the-art force fields, while bypassing the need for parametrization. Estimates of cohesive energies for the benzene crystal confi...

  16. Antioxidant Activity of Caffeic Acid against Iron-Induced Free Radical Generation--A Chemical Approach.

    Directory of Open Access Journals (Sweden)

    Thiago C Genaro-Mattos

    Full Text Available Caffeic acid (CA is a phenolic compound widely found in coffee beans with known beneficial effects in vivo. Many studies showed that CA has anti-inflammatory, anti-mutagenic, antibacterial and anti-carcinogenic properties, which could be linked to its antioxidant activity. Taking in consideration the reported in vitro antioxidant mechanism of other polyphenols, our working hypothesis was that the CA antioxidant activity could be related to its metal-chelating property. With that in mind, we sought to investigate the chemical antioxidant mechanism of CA against in vitro iron-induced oxidative damage under different assay conditions. CA was able to prevent hydroxyl radical formation promoted by the classical Fenton reaction, as determined by 2-deoxyribose (2-DR oxidative degradation and DMPO hydroxylation. In addition to its ability to prevent hydroxyl radical formation, CA had a great inhibition of membrane lipid peroxidation. In the lipid peroxidation assays CA acted as both metal-chelator and as hydrogen donor, preventing the deleterious action promoted by lipid-derived peroxyl and alkoxyl radicals. Our results indicate that the observed antioxidant effects were mostly due to the formation of iron-CA complexes, which are able to prevent 2-DR oxidation and DMPO hydroxylation. Noteworthy, the formation of iron-CA complexes and prevention of oxidative damage was directly related to the pH of the medium, showing better antioxidant activity at higher pH values. Moreover, in the presence of lipid membranes the antioxidant potency of CA was much higher, indicating its enhanced effectiveness in a hydrophobic environment. Overall, our results show that CA acts as an antioxidant through an iron chelating mechanism, preventing the formation of free hydroxyl radicals and, therefore, inhibiting Fenton-induced oxidative damage. The chemical properties of CA described here--in association with its reported signaling effects--could be an explanation to its

  17. The Chemopreventive Effect of Tamoxifen Combined with Celecoxib on DMBA chemically-Induced Breast Cancer

    Institute of Scientific and Technical Information of China (English)

    Xiaoxu Liu; Huafeng Kang; Xijing Wang; Zhijun Dai; Fengjie Xue; Xinghuan Xue


    Objective: To investigate the chemopreventive effect of tamoxifen combined with a COX-2 selective inhibitor, celecoxib, on breast cancer in rats chemically induced by 7,12-dimethylben (a)anthracene (DMBA). Methods:DMBA was irrigated into the stomaches of SD female rats to build breast cancer model. A total of 120 rats were divided into four groups: control group, tamoxifen group, celecoxib group and combined group. The incidence rate, latent period, number and volume of breast cancer were detected and analyzed. Results:The tumor incidence rate of tamoxifen group (48.15%, 13/27) and celecoxib group (50.00%,14/28) were lower than that of control group (85.71%, 24/28), but higher than that of combined group (21.43%, 6/28). The tumor's latent period of tamoxifen group (97.54±1.85 d) and celecoxib group (96.79±2.89 d) were longer than that of control group (89.50±5.99 d), but shorter than that of combined group (103.67±3.39 d). The average tumor number of tamoxifen group (1.77±0.73) and celecoxib group (1.71±0.61) were less than that of control group (3.50±1.62), but more than that of combined group ( 1.17±0.42 ). The average tumor volume of tamoxifen group (1.78±0.71 cm3) and celecoxib group (2.05±1.04 cm3) were smaller than that of control group (6.42±3.96 cm3), but bigger than that of combined group (0.71±0.96 cm3) (P < 0.05 respectively).Conclusion:Celecoxib and tamoxifen are effective drugs in preventing the occurrence of rat breast cancer chemically induced by DMBA. Furthermore, combination of them has better chemopreventive effect.

  18. Arginine-aromatic interactions and their effects on arginine-induced solubilization of aromatic solutes and suppression of protein aggregation

    KAUST Repository

    Shah, Dhawal


    We examine the interaction of aromatic residues of proteins with arginine, an additive commonly used to suppress protein aggregation, using experiments and molecular dynamics simulations. An aromatic-rich peptide, FFYTP (a segment of insulin), and lysozyme and insulin are used as model systems. Mass spectrometry shows that arginine increases the solubility of FFYTP by binding to the peptide, with the simulations revealing the predominant association of arginine to be with the aromatic residues. The calculations further show a positive preferential interaction coefficient, Γ XP, contrary to conventional thinking that positive Γ XP\\'s indicate aggregation rather than suppression of aggregation. Simulations with lysozyme and insulin also show arginine\\'s preference for aromatic residues, in addition to acidic residues. We use these observations and earlier results reported by us and others to discuss the possible implications of arginine\\'s interactions with aromatic residues on the solubilization of aromatic moieties and proteins. Our results also highlight the fact that explanations based purely on Γ XP, which measures average affinity of an additive to a protein, could obscure or misinterpret the underlying molecular mechanisms behind additive-induced suppression of protein aggregation. © 2011 American Institute of Chemical Engineers (AIChE).

  19. Influence of physical, chemical and inducer treatments on menaquinone-7 biosynthesis by Bacillus subtilis MTCC 2756

    Directory of Open Access Journals (Sweden)

    Alka Puri


    Full Text Available Effects of physical and chemical treatment on nutrient mobility, their utilization for menaquinone-7 (MK-7 biosynthesis; growth of microbial cells has been investigated in the present research. Bacillus subtilis MTCC 2756 fermented medium was supplied with 1-naphthol and hypoxanthine resulted in a significant increase in MK-7 production. Ultrasonication, electric shock, heat shock, and tween 80 were used for inducer uptake by Bacillus subtilis and menaquinone-7 production. Induction of Bacillus subtilis (at 16 hours of fermentation using 1-naphthol (2 mg/ml, along with tween 80 (0.1% was found to increase the MK-7 production by 3 fold i.e. 14.4 µg/ml as compared to the untreated fermentation medium. The ultrasonicated (ultrasonic power 33 W, treatment time 4 min and frequency 36 KHz microbial cells yielded higher biomass and 2.5 fold increase in the MK-7 production i.e.10.3 µg/ml than control. 1-naphthol along with physical or chemical treatment is required for maximum MK-7 production by Bacillus subtilis.

  20. Secondary Metabolome Variability and Inducible Chemical Defenses in the Mediterranean Sponge Aplysina cavernicola. (United States)

    Reverter, M; Perez, T; Ereskovsky, A V; Banaigs, B


    Secondary metabolites play a crucial role in marine invertebrate chemical ecology. Thus, it is of great importance to understand factors regulating their production and sources of variability. This work aimed to study the variability of the bromotyrosine derivatives in the Mediterranean sponge Aplysina cavernicola, and also to better understand how biotic (reproductive state) and abiotic factors (seawater temperature) could partly explain this variability. Results showed that the A. cavernicola reproductive cycle has little effect on the variability of the sponges' secondary metabolism, whereas water temperature has a significant influence on the production level of secondary metabolites. Temporal variability analysis of the sponge methanolic extracts showed that bioactivity variability was related to the presence of the minor secondary metabolite dienone, which accounted for 50 % of the bioactivity observed. Further bioassays coupled to HPLC extract fractionation confirmed that dienone was the only compound from Aplysina alkaloids to display a strong bioactivity. Both dienone production and bioactivity showed a notable increase in October 2008, after a late-summer warming episode, indicating that A. cavernicola might be able to induce chemical changes to cope with environmental stressors.

  1. Spatial-mode-interaction-induced dispersive-waves and their active tuning in microresonators

    CERN Document Server

    Yang, Qi-Fan; Yang, Ki Youl; Vahala, Kerry


    The nonlinear propagation of optical pulses in dielectric waveguides and resonators provides a laboratory to investigate a wide range of remarkable interactions. Many of the resulting phenomena find applications in optical systems. One example is dispersive wave generation, the optical analog of Cherenkov radiation. These waves have an essential role in fiber spectral broadeners that are routinely used in spectrocopy and metrology. Dispersive waves form when a soliton pulse begins to radiate power as a result of higher-order dispersion. Recently, dispersive wave generation in microcavities has been reported by phase matching the waves to dissipative Kerr cavity (DKC) solitons. Here, it is shown that spatial mode interactions within a microcavity can also be used to induce dispersive waves. These interactions are normally avoided altogether in DKC soliton generation. The soliton self frequency shift is also shown to induce fine tuning control of the dispersive wave frequency. Both this mechanism and spatial mo...

  2. In vitro observation of the molecular interaction between NodD and its inducer naringenin as monitored by fluorescence resonance energy transfer

    Institute of Scientific and Technical Information of China (English)

    Fengqing Li; Bihe Hou; Lei Chen; Zhujun Yao; Guofan Hong


    At initial stages in the Rhizobium legume symbiosis, most nodulation genes are controlled by NodD protein and plant inducers. Some genetic studies and other reports have suggested that NodD may be activated by its direct interaction with plant inducers. However, there has been no molecular evidence of such an inducing interaction. In this paper, we used fluorescence resonance energy transfer technique to see whether such an interaction exists between NodD and its activator, naringenin, in vitro. The tetracysteine motif (Cys-Cys-Pro-Gly-Cys-Cys) was genetically inserted into NodD to label NodD with 4′,5′-bis(1,3,2-dithioarsolan-2-yl) fluorescein (FlAsH). Naringenin was labeled with fluorescein by chemical linking. In the fluorescence resonance energy transfer experiments in vitro, the fluorescence intensity of one acceptor, NodD(90R6)-FlAsH, increased by 13%. This suggests that NodD may directly interact with inducer naringenin in vitro and that the reaction centre is likely near hinge region 1 of NodD.

  3. The response of the polarized Fermi mixture to an artificial vector potential: The interaction strength and imbalance chemical potential effects (United States)

    Ebrahimian, N.; Safiee, Z.


    We consider a polarized Fermi mixture (with normal-superfluid phase separation), subjected to artificial vector potential. We concentrate on the BCS regime with various interaction strengths and numerically obtain the polarisability of the system. We obtain the functional dependence of the polarisability of the system on frequency and the relevant physical parameters, namely the interaction strength, the mass ratio, the average and imbalance chemical potentials. Also, we find the special frequency (ωs), for which the rate of the response of system to the potential is changed and the cut-off frequency (ωcutoff), for which the response starts to become infinity. We investigate the behavior of the curves of polarisability versus proper physical parameters for ω physical parameters. Finally, the system's response can be controlled by relevant physical parameters, such as interaction strength.

  4. Combination of high performance refractometry and infrared spectroscopy as a probe for chemically induced gelation and vitrification of epoxies


    Müller, Ulrich; Philipp, Martine; Gervais, P. C.; Possart, Prof Dr Wulff; Wehlack, C.; Kieffer, J.; Sanctuary, Roland; Krüger, Jan-Kristian


    A combination of infrared spectroscopy and high performance refractometry was used to investigate the chemically induced sol-gel and glass transition during the polymerization of epoxies. Representations of the refractive index versus chemical conversion reveal an interesting insight in the optical properties accompanying gelation and vitrification. Whereas the electronic polarizability of the liquid state of small average molecular mass and the glassy state is dominated by the mass density, ...

  5. Chemical projectile-target interaction during hypervelocity cratering experiments (MEMIN project). (United States)

    Ebert, M.; Hecht, L.; Deutsch, A.; Kenkmann, T.


    The detection and identification of meteoritic components in impact-derived rocks are of great value for confirming an impact origin and reconstructing the type of extraterrestrial material that repeatedly stroke the Earth during geologic evolution [1]. However, little is known about processes that control the projectile distribution into the various impactites that originate during the cratering and excavation process, and inter-element fractionation between siderophile elements during impact cratering. In the context of the MEMIN project, cratering experiments have been performed using spheres of Cr-V-Co-Mo-W-rich steel and of the iron meteorite Campo del Cielo (IAB) as projectiles accelerated to about 5 km/s, and blocks of Seeberger sandstone as target. The experiments were carried out at the two-stage acceleration facilities of the Fraunhofer Ernst-Mach-Institute (Freiburg). Our results are based on geochemical analyses of highly shocked ejecta material. The ejecta show various shock features including multiple sets of planar deformations features (PDF) in quartz, diaplectic quartz, and partial melting of the sandstone. Melting is concentrated in the phyllosilicate-bearing sandstone matrix but involves quartz, too. Droplets of molten projectile have entered the low-viscosity sandstone melt but not quartz glass. Silica-rich sandstone melts are enriched in the elements that are used to trace the projectile, like Fe, Ni, Cr, Co, and V (but no or little W and Mo). Inter-element ratios of these "projectile" tracer elements within the contaminated sandstone melt may be strongly modified from the original ratios in the projectiles. This fractionation most likely result from variation in the lithophile or siderophile character and/or from differences in reactivity of these tracer elements with oxygen [2] during interaction of metal melt with silicate melt. The shocked quartz with PDF is also enriched in Fe and Ni (experiment with a meteorite iron projectile) and in Fe

  6. Dietary zinc deficiency predisposes mice to the development of preneoplastic lesions in chemically-induced hepatocarcinogenesis. (United States)

    Romualdo, Guilherme Ribeiro; Goto, Renata Leme; Henrique Fernandes, Ana Angélica; Cogliati, Bruno; Barbisan, Luis Fernando


    Although there is a concomitance of zinc deficiency and high incidence/mortality for hepatocellular carcinoma in certain human populations, there are no experimental studies investigating the modifying effects of zinc on hepatocarcinogenesis. Thus, we evaluated whether dietary zinc deficiency or supplementation alter the development of hepatocellular preneoplastic lesions (PNL). Therefore, neonatal male Balb/C mice were submitted to a diethylnitrosamine/2-acetylaminefluorene-induced hepatocarcinogenesis model. Moreover, mice were fed adequate (35 mg/kg diet), deficient (3 mg/kg) or supplemented (180 mg/kg) zinc diets. Mice were euthanized at 12 (early time-point) or 24 weeks (late time-point) after introducing the diets. At the early time-point, zinc deficiency decreased Nrf2 protein expression and GSH levels while increased p65 and p53 protein expression and the number of PNL/area. At the late time-point, zinc deficiency also decreased GSH levels while increased liver genotoxicity, cell proliferation into PNL and PNL size. In contrast, zinc supplementation increased antioxidant defense at both time-points but not altered PNL development. Our findings are the first to suggest that zinc deficiency predisposes mice to the PNL development in chemically-induced hepatocarcinogenesis. The decrease of Nrf2/GSH pathway and increase of liver genotoxicity, as well as the increase of p65/cell proliferation, are potential mechanisms to this zinc deficiency-mediated effect.

  7. Identification of Differently Expressed Genes in Chemical Carcinogen-induced Rat Bladder Cancers

    Institute of Scientific and Technical Information of China (English)

    Guangfu CHEN; Franky L. CHAN; Xu ZHANG; Peter S.F. CHAN


    Possible altered gene expression patterns in bladder turnout carcinogenesis in rat bladder cancers induced by BBN [N-butyl-N-(4-hydroxybutyl)nitrosamine] was examined by cDNA microarray analysis of gene expression profiles.Thirty Sprague-Dawley rats were given drinking water containing 0.05% BBN ad libitum for 24 to 28-weeks.Equal numbers of control rats were given tap water without BBN.After treatment,the rat bladders were excised for RNA extraction and histopathological examinations.Total RNAs were extracted from rat transitional cell carcinoma (TCC) tissues and micro-dissected normal rat bladder epithelia.The atlas glass rat microarray was used,which included oligonucleotides of 1081 rat genes.Some of the up-regulated genes in rat bladder TCCs were further confirmed by Northern blotting.Our results showed that the transcriptions of 30 genes were significantly elevated in the rat bladder TCCs,and these included fly proto-oncogene,Lipocortin 2,COX Ⅳ,COX Ⅴ a,and cathepsin D.Also,15 genes were significantly down-regulated in the rat bladder TCCs and they included B7.1,TNFrl,APOAI and VHL.The resuits of cDNA microarray analysis demonstrated that normal rat bladder epithelia and bladder TCC exhibited different and specific gene statement profiles.The increased expressions of the identified genes may play an important role in the chemically induced bladder carcinogenesis.

  8. Insights from advances in research of chemically induced experimental models of human inflammatory bowel disease

    Institute of Scientific and Technical Information of China (English)


    Inflammatory bowel disease (IBD), the most important being Crohn's disease and ulcerative colitis, results from chronic dysregulation of the mucosal immune system in the gastrointestinal tract. Although the pathogenesis of IBD remains unclear, it is widely accepted that genetic, environmental, and immunological factors are involved. Recent studies suggest that intestinal epithelial defenses are important to prevent inflammation by protecting against microbial pathogens and oxidative stresses. To investigate the etiology of IBD, animal models of experimental colitis have been developed and are frequently used to evaluate new anti-inflammatory treatments for IBD. Several models of experimental colitis that demonstrate various pathophysiological aspects of the human disease have been described. In this manuscript, we review the characteristic features of IBD through a discussion of the various chemically induced experimental models of colitis (e.g. dextran sodium sulfate-, 2,4,6-trinitrobenzene sulfonic acid-, oxazolone-, acetic acid-, and indomethacin-induced models). We also summarize some regulatory and pathogenic factors demonstrated by these models that can, hopefully, be exploited to develop future therapeutic strategies against IBD.

  9. Wildfire Ash: Chemical Composition, Ash-Soil Interactions and Environmental Impacts (United States)

    Brook, Anna; Hamzi, Seham; Wittenberg, Lea


    produced ash has significant and not always constructive pedological, ecological, hydrological and geomorphological effects and impacts (Shakesby, 2011). Abundant scientific information is assembled either from control fires by collecting samples before and after wildfire event, or conducting laboratory experiments exanimating data under truly isolated conditions (Lugassi et al., 2013). However, an integration and synthesis of the knowledge about ash including deeper understanding of inter-correlation between chemical, physical and morphological compounds in open post-burn environment and its possible interactions in soil formation or impact on soil composition are highly needed. The main aim of the presented study was to advance the science of soil-fire relationship by recognizing the remains ash as a new soil-forming factor, on par with the traditionally recognized factors: parent material, topography, time, climate, organisms, and recently recognized human activity as the sixth factor. This research was conducted to develop new methods to assess impacts and quantify the contributions/influences of post-fire products, mainly ash, on soil composition and soil properties in post-burned environment. We conducted several controlled experiments using 40 soil samples (typical Mediterranean Rendzina soil, pH 6.84, a grayish-brown, humus- and free calcium carbonate- rich, intra-zonal). The samples include bare soils and different types and loads of forest litter, were exposed to different temperatures (200° C, 400° C and 600° C) in a muffle furnace for 2 hours (Pereira et al. 2011) as fire temperature plays a key role in determining ash properties. The ash produced at a low temperatures (50% carbon and retains many of the structural characteristics of the parent material. At higher temperatures, the residue ash is greyish, consisted of very fine particles that preserve almost none of the original structural characteristics of the fuel (Woods and Balfour, 2008) creating

  10. Inducible DNA - protein interactions of the murine kappa immunoglobulin enhancer in intact cells: comparison with in vitro interactions

    Energy Technology Data Exchange (ETDEWEB)

    Hromas, R.; Pauli, U.; Marcuzzi, A.; Lafrenz, D.; Nick, H.; Stein, J.; Stein, G.; Ness, B.V.


    The large intron of the kappa immunoglobulin gene contains a cis-acting enhancer element, which is important in the tissue-specific expressions of the gene. The authors have confirmed the binding activity of a sequence-specific factor present in lymphoid extracts derived from cell lines expressing, or induced to express, the kappa gene. They have extended these studies to show the binding activity is present in normal activated splenic B cells as well as lambda producing cells, and have demonstrated by DNAse footprint analysis full, protection of a sequence containing the 11 bp homology to the SV-40 core enhancer. They have compared these in vitro binding studies with an analysis of protein-DNA interactions in intact murine cell lines using genomic sequencing techniques. They demonstrate significant alterations in DMS reactivity of DNA in the murine 70Z/3 cell line after it is induced to kappa expression. These alterations occur at guanine residues which are part of the 11 bp core sequence, and are identical to those observed in cells constitutively expressing kappa. This provides direct evidence for the induced binding of the tissue specific factor to intact chromatin. In intact chromatin they also observed significant alteration in the reactivity of a guanine, 3' of the core sequence, which is part of a potential secondary DNA structure, and protection of four residues that are part of a region homologous to the heavy chain enhancer.

  11. Inducible DNA-protein interactions of the murine kappa immunoglobulin enhancer in intact cells: comparison with in vitro interactions. (United States)

    Hromas, R; Pauli, U; Marcuzzi, A; Lafrenz, D; Nick, H; Stein, J; Stein, G; Van Ness, B


    The large intron of the kappa immunoglobulin gene contains a cis-acting enhancer element, which is important in the tissue-specific expression of the gene. We have confirmed the binding activity of a sequence-specific factor present in lymphoid extracts derived from cell lines expressing, or induced to express, the kappa gene. We have extended these studies to show the binding activity is present in normal activated splenic B cells as well as lambda producing cells, and have demonstrated by DNAse footprint analysis full protection of a sequence containing the 11 bp homology to the SV-40 core enhancer. We have compared these in vitro binding studies with an analysis of protein-DNA interactions in intact murine cell lines using genomic sequencing techniques. We demonstrate significant alterations in DMS reactivity of DNA in the murine 70Z/3 cell line after it is induced to kappa expression. These alterations occur at guanine residues which are part of the the 11 bp core sequence, and are identical to those observed in cells constitutively expressing kappa. This provides direct evidence for the induced binding of the tissue specific factor to intact chromatin. In intact chromatin we also observed significant alteration in the reactivity of a guanine, 3' of the core sequence, which is part of a potential secondary DNA structure, and protection of four residues that are part of a region homologous to the heavy chain enhancer. Images PMID:2830597

  12. Inhibition of Receptor Interacting Protein Kinases Attenuates Cardiomyocyte Hypertrophy Induced by Palmitic Acid. (United States)

    Zhao, Mingyue; Lu, Lihui; Lei, Song; Chai, Hua; Wu, Siyuan; Tang, Xiaoju; Bao, Qinxue; Chen, Li; Wu, Wenchao; Liu, Xiaojing


    Palmitic acid (PA) is known to cause cardiomyocyte dysfunction. Cardiac hypertrophy is one of the important pathological features of PA-induced lipotoxicity, but the mechanism by which PA induces cardiomyocyte hypertrophy is still unclear. Therefore, our study was to test whether necroptosis, a receptor interacting protein kinase 1 and 3 (RIPK1 and RIPK3-) dependent programmed necrosis, was involved in the PA-induced cardiomyocyte hypertrophy. We used the PA-treated primary neonatal rat cardiac myocytes (NCMs) or H9c2 cells to study lipotoxicity. Our results demonstrated that cardiomyocyte hypertrophy was induced by PA treatment, determined by upregulation of hypertrophic marker genes and cell surface area enlargement. Upon PA treatment, the expression of RIPK1 and RIPK3 was increased. Pretreatment with the RIPK1 inhibitor necrostatin-1 (Nec-1), the PA-induced cardiomyocyte hypertrophy, was attenuated. Knockdown of RIPK1 or RIPK3 by siRNA suppressed the PA-induced myocardial hypertrophy. Moreover, a crosstalk between necroptosis and endoplasmic reticulum (ER) stress was observed in PA-treated cardiomyocytes. Inhibition of RIPK1 with Nec-1, phosphorylation level of AKT (Ser473), and mTOR (Ser2481) was significantly reduced in PA-treated cardiomyocytes. In conclusion, RIPKs-dependent necroptosis might be crucial in PA-induced myocardial hypertrophy. Activation of mTOR may mediate the effect of necroptosis in cardiomyocyte hypertrophy induced by PA.

  13. Thermal-chemical-mechanical feedback during fluid-rock interactions: Implications for chemical transport and scales of equilibria in the crust

    Energy Technology Data Exchange (ETDEWEB)

    Dutrow, Barbara


    Our research evaluates the hypothesis that feedback amongst thermal-chemical-mechanical processes operative in fluid-rock systems alters the fluid flow dynamics of the system which, in turn, affects chemical transport and temporal and spatial scales of equilibria, thus impacting the resultant mineral textural development of rocks. Our methods include computational experimentation and detailed analyses of fluid-infiltrated rocks from well-characterized terranes. This work focuses on metamorphic rocks and hydrothermal systems where minerals and their textures are utilized to evaluate pressure (P), temperature (T), and time (t) paths in the evolution of mountain belts and ore deposits, and to interpret tectonic events and the timing of these events. Our work on coupled processes also extends to other areas where subsurface flow and transport in porous media have consequences such as oil and gas movement, geothermal system development, transport of contaminants, nuclear waste disposal, and other systems rich in fluid-rock reactions. Fluid-rock systems are widespread in the geologic record. Correctly deciphering the products resulting from such systems is important to interpreting a number of geologic phenomena. These systems are characterized by complex interactions involving time-dependent, non-linear processes in heterogeneous materials. While many of these interactions have been studied in isolation, they are more appropriately analyzed in the context of a system with feedback. When one process impacts another process, time and space scales as well as the overall outcome of the interaction can be dramatically altered. Our goals to test this hypothesis are: to develop and incorporate algorithms into our 3D heat and mass transport code to allow the effects of feedback to be investigated numerically, to analyze fluid infiltrated rocks from a variety of terranes at differing P-T conditions, to identify subtle features of the infiltration of fluids and/or feedback, and

  14. Development of new materials and structures based on managed physical-chemical factors of local interaction (United States)

    Urakov, A. L.


    The paper states that assigning certain physical and chemical characteristics to pills and medical drugs solutions can substitute for the development of new drugs (which is essentially equivalent to the creation of new medicines). It is established that the purposeful change of physical and chemical characteristics of the standard ("old") materials (in other words, the known substances) is fundamental for the production of solid and liquid medicines, which allows us to get "new" structures and materials. The paper shows that assigning new physical and chemical properties to "old" materials and their further usage for the production of tablets and solutions from the "old" and well-known medicines can turn even very "old" medicine into very "novel" (moreover, even very fashionable) one with unprecedented (fantastic) pharmacological activity and new mechanisms of action.

  15. Numerical simulation of the interaction of transport, diffusion and chemical reactions in an urban plume (United States)

    Vogel, Bernhard; Vogel, Heike; Fiedler, Franz


    A model system is presented that takes into account the main physical and chemical processes on the regional scale here in an area of 100x100 sq km. The horizontal gridsize used is 2x2 sq km. For a case study, it is demonstrated how the model system can be used to separate the contributions of the processes advection, turbulent diffusion, and chemical reactions to the diurnal cycle of ozone. In this way, typical features which are visible in observations and are reproduced by the numerical simulations can be interpreted.

  16. Nonlinear theory of laser-induced dipolar interactions in arbitrary geometry

    CERN Document Server

    Shahmoon, Ephraim


    Polarizable dipoles, such as atoms, molecules or nanoparticles, subject to laser radiation, may attract or repel each other. We derive a general formalism in which such laser-induced dipole-dipole interactions (LIDDI) in any geometry and for any laser strength are described in terms of the resonant dipole-dipole interaction (RDDI) between dipoles dressed by the laser. Our expressions provide a physically clear and technically simple route towards the analysis of LIDDI in a general geometry. This approach can treat both mechanical and internal-state interactions between the dipoles. Our general results reveal LIDDI effects due to nonlinear dipole-laser interactions, unaccounted for by previous treatments of LIDDI. We discuss, via several simple approaches, the origin of these nonlinear effects and their absence in previous works.

  17. Fe/C interactions during SWNT growth with C2 feedstock molecules: A quantum chemical molecular dynamics study. (United States)

    Zheng, Guishan; Irle, Stephan; Morokuma, Keiji


    We are presenting the first quantum chemical molecular dynamics (QM/MD) model simulations for iron catalyzed single-walled carbon nanotube (SWNT) growth based on the density functional tight binding (DFTB) quantum chemical potential. As model systems, open-ended (10,10) armchair tube fragments were selected with 0, 10, and 20 Fe atoms attached in 1,4-positions on the open rims, and ensembles of randomly oriented C2 molecules were included to simulate carbon plasma feedstock molecules. Isokinetic trajectories at 1500 K to 3000 K show that divalent Fe increases the number of coordination partners with carbon and/or Fe, depending on the Fe concentration. Fe/C interactions weaken the tube sidewall due to electron transfer from Fe into antibonding carbon orbitals, and C2 addition occurs mainly in an Fe-C2-Fe bridge addition mechanism, while growth of polyyne chains characteristic for high-temperature carbon systems is suppressed in the presence of Fe on the rims of the growing SWNT. Our findings are the first quantum chemical evidence for the importance of intermetallic interactions during SWNT growth.

  18. Optical evidence for chemical interaction of the polyaniline/fullerene composites with N-methyl-2-pyrrolidinone (United States)

    Baibarac, M.; Baltog, I.; Daescu, M.; Lefrant, S.; Chirita, P.


    Surface enhanced Raman scattering (SERS) spectroscopic studies reveal a particular chemical interaction of the polyaniline/fullerene (PANI/C60) composite with N-methyl-2-pyrrolidinone (NMP). The chemical polymerization of aniline in the presence of sulfuric acid, potassium dichromate and fullerene has been used for the preparation of the PANI/C60 composite. The polymerization reaction involves a doping of PANI with C60 anion radicals. The interaction of the composite with NMP leads to a de-doping of PANI that involves a transformation of leucoemeraldine salt (LS) repeating units into leucoemeraldine base (LB). Additionally, a gradual increasing in the intensity of the Raman line at 1452 cm-1 associated to the Ag(2) pentagonal pinch mode of fullerene and a decrease in the intensity of the Raman lines of PANI are reported. This change arises from the formation of a charge-transfer complex C60-NMP. The subsequent chemical treatment of PANI-LB with FeCl3 leads to the formation PANI-emeraldine salt. An inhibition of the transformation of PANI doped with C60 anion radicals into a PANI-LB and the C60-NMP charge transfer complex in the presence of CdS particles dispersed in NMP is demonstrated by SERS spectroscopy.

  19. Chemically-mediated interactions between macroalgae Dictyota spp. and multiple life-history stages of the coral Porites astreoides (United States)

    Paul, Valerie J.; Kuffner, Ilsa B.; Walters, Linda J.; Ritson-Williams, Raphael; Beach, Kevin S.; Becerro, Mikel A.


    Competition between corals and macroalgae is often assumed to occur on reefs, especially those that have undergone shifts from coral to algal dominance; however, data examining these competitive interactions, especially during the early life-history stages of corals, are scarce. We conducted a series of field and outdoor seawater-table experiments to test the hypothesis that allelopathy (chemical inhibition) mediates interactions between 2 common brown macroalgae, Dictyota pulchella and D. pinnatifida, and the coral Porites astreoides at different life-history stages of the coral. D. pinnatifida significantly reduced larval survival and larval recruitment. The extracts of both D. pinnatifida and D. pulchella significantly reduced larval survival, and the extract of D. pulchella also negatively influenced larval recruitment. There was no measurable effect of the crude extracts from Dictyota spp. on the photophysiology of adult corals. Our results provide evidence that these Dictyota species chemically compete with P. astreoides by negatively affecting larval settlement and recruitment as well as the survival of larvae and new recruits. Macroalgae may perpetuate their dominance on degraded reefs by chemically inhibiting the process of coral recruitment.

  20. Chemically mediated interactions between macroalgae Dictyota spp. and multiple life-history stages of the coral Porites astreoides (United States)

    Paul, V.J.; Kuffner, I.B.; Walters, L.J.; Ritson-Williams, R.; Beach, K.S.; Becerro, M.A.


    Competition between corals and macroalgae is often assumed to occur on reefs, especially those that have undergone shifts from coral to algal dominance; however, data examining these competitive interactions, especially during the early life-history stages of corals, are scarce. We conducted a series of field and outdoor seawater-table experiments to test the hypothesis that allelopathy (chemical inhibition) mediates interactions between 2 common brown macroalgae, Dictyota pulchella and D. pinnatifida, and the coral Porites astreoides at different life-history stages of the coral. D. pinnatifida significantly reduced larval survival and larval recruitment. The extracts of both D. pinnatifida and D. pulchella significantly reduced larval survival, and the extract of D. pulchella also negatively influenced larval recruitment. There was no measurable effect of the crude extracts from Dictyota spp. on the photophysiology of adult corals. Our results provide evidence that these Dictyota species chemically compete with P. astreoides by negatively affecting larval settlement and recruitment as well as the survival of larvae and new recruits. Macroalgae may perpetuate their dominance on degraded reefs by chemically inhibiting the process of coral recruitment. ?? 2011 Inter-Research.

  1. Interaction between human monocytes and vascular smooth muscle cells induces vascular endothelial growth factor expression. (United States)

    Hojo, Y; Ikeda, U; Maeda, Y; Takahashi, M; Takizawa, T; Okada, M; Funayama, H; Shimada, K


    The objective of this study was to investigate whether synthesis of vascular endothelial growth factor (VEGF), a major mitogen for vascular endothelial cells, was induced by a cell-to-cell interaction between monocytes and vascular smooth muscle cells (VSMCs). Human VSMCs and THP-1 cells (human monocytoid cell) were cocultured. VEGF levels in the coculture medium were determined by enzyme-linked immunosorbent assay. Northern blot analysis of VEGF mRNA was performed using a specific cDNA probe. Immunohistochemistry was performed to determine which types of cell produce VEGF. Adding THP-1 cells to VSMCs for 24 h increased VEGF levels of the culture media, 8- and 10-fold relative to those of THP-1 cells and VSMCs alone, respectively. Northern blot analysis showed that VEGF mRNA expression was induced in the cocultured cells and peaked after 12 h. Immunohistochemistry disclosed that both types of cell in the coculture produced VEGF. Separate coculture experiments revealed that both direct contact and a soluble factor(s) contributed to VEGF production. Neutralizing anti-interleukin (IL)-6 antibody inhibited VEGF production by the coculture of THP-1 cells and VSMCs. A cell-to-cell interaction between monocytes and VSMCs induced VEGF synthesis in both types of cell. An IL-6 mediated mechanism is at least partially involved in VEGF production by the cocultures. Local VEGF production induced by a monocyte-VSMC interaction may play an important role in atherosclerosis and vascular remodeling.

  2. Laser-induced chemical reactions. [H + H/sub 2/; F + H/sub 2/; H + HF; Cl + H/sub 2/; H + HCl; H + LiF

    Energy Technology Data Exchange (ETDEWEB)

    Orel, A.E.


    A classical model for the interaction of laser radiation with a molecular system is derived. This model is used to study the enhancement of a chemical reaction via a collision induced absorption. It was found that an infrared laser will in general enhance the rate of a chemical reaction, even if the reactants are infrared inactive. Results for an illustrative analytically solvable model are presented, as well as results from classical trajectory studies on a number of systems. The collision induced absorption spectrum in these systems can be written as the Fourier transform of a particular dipole correlation function. This is used to obtain the collision induced absorption spectrum for a state-selected, mono-energetic reactive collision system. Examples treated are a one-dimensional barrier problem, reactive and nonreactive collisions of H + H/sub 2/, and a modified H + H/sub 2/ potential energy surface which leads to a collision intermediate. An extension of the classical model to treat laser-induced electronically nonadiabatic collision processes is constructed. The model treats all degrees of freedom, molecular, electronic and radiation, in a dynamically consistent framework within classical mechanics. Application is made to several systems. Several interesting phenomena are discovered including a Franck-Condon-like effect causing maxima in the reaction probability at energies much below the classical threshold, laser de-enhancement of chemical reactions and an isotope effect. In order to assess the validity of the classical model for electronically nonadiabatic process (without a laser field), a model problem involving energy transfer in a collinear atom-diatom system is studied, and the results compared to the available quantum mechanical calculation. The calculations are in qualitative agreement.


    Energy Technology Data Exchange (ETDEWEB)



    We start with a stored and unused population of fielded engineered units that are composed of chemically incompatible materials. The units age primarily through heterogeneous chemical reactions between the materials resulting in possible degradation in performance. The engineered units are unused in storage, but may be called into actual service at any time. We sample several units from the population per year and perform a number of non-destructive evaluation (NDE) techniques, such as radiography, low-frequency vibration analysis, and ultrasonic imaging on the selected units. From those units, some are selected for destructive testing (D-test) involving disassembly and testing of internal parts and components. Chemical analyses, mechanical properties measurements and other tests are performed. All of the above steps provide information that is used in the system simulation mathematical model. The system simulation model incorporates chemical reactions and gas-solid transport processes, along with changes in both the surface and bulk properties of the solids. Model results are used to suggest improvements in NDE analyses of the units and improvements in component and material analyses. Model results give trending indications of individual component and overall system changes over time, plus some understanding of the mechanisms involved which allow science-based predictions of the aged state of the units in future times. The NDE, D-test, and model results can also be used to assess statistically the reliability and performance of the overall aging population of units.

  4. The interaction of human endothelial cells with chemical gradient surfaces during exposure to flow

    NARCIS (Netherlands)

    Ruardy, TG; Moorlag, HE; Schakenraad, JM; Van der Meer, J; Van der Mei, HC; Busscher, HJ; Olij, WJV; Anderson, HR


    In this study, the position bound shape, spreading, detachment and migration of adhering HUVEC endothelial cells on dichlorodimethylsilane (DDS) chemical gradient surfaces was investigated during exposure to flow in a parallel plate flow chamber in the presence of` serum proteins. Gradient surfaces

  5. Chemical and microbiological interactions between soils and roots in commercial banana plantations (Musa AAA, cv. Cavendish)

    NARCIS (Netherlands)

    Segura Mena, R.; Serrano, E.; Pocasangre, L.; Acuna, O.; Bertsch, F.; Stoorvogel, J.J.; Sandoval, J.A.


    A study was performed to determine the relationships between soil chemical and microbiological con-ditions and how they impact soil production. The study was carried out on six Costa Rican commercialbanana farms with high, medium and low productivity. In each of the farms sector with relatively good

  6. Chemical and biological interactions in the Rose Garden hydrothermal vent field, Galapagos spreading center (United States)

    Johnson, Kenneth S.; Childress, James J.; Hessler, Robert R.; Sakamoto-Arnold, Carole M.; Beehler, Carl L.


    The concentrations of a suite of redox reactive chemicals were measured in the Rose Garden hydrothermal vent field of the Galapagos spreading center. Sulfide, silicate, oxygen and temperature distributions were measured in situ with a submersible chemical analyser. In addition, 15 chemical species were measured in discrete samples. Variability in the slope of the temperature-silicate plots indicates that heat is lost from these relatively low temperatures (<15°C) solutions by conduction to the solid phase. Consumption of oxygen, sulfide and nitrate from the hydrothermal solution as it flows past the vent animals is apparent from the distributions measured in situ and in the discrete samples. The fraction of sulfide and nitrate removed from the solution by consumption appears to have increased between 1979-1985. Sulfide and oxygen appear to be consumed under different conditions: sulfide is removed primarily from the warmest solutions, and oxygen is consumed only from the cold seawater. This separation may be driven primarily by the increased gradients of each chemical under these conditions. There is no evidence for the consumption of significant amounts of manganese(II) by the vent organisms. The analysis of other data sets from this vent field indicate no significant consumption of methane by the vent organisms, as well.

  7. Innovations in bonding to zirconia-based materials. Part II: focusing on chemical interactions

    NARCIS (Netherlands)

    M.N. Aboushelib; H. Mirmohamadi; J.P. Matinlinna; E. Kukk; H.F. Ounsi; Z. Salameh


    Objectives: The zirconia-resin bond strength was enhanced using novel engineered zirconia primers in combination with selective infiltration etching as a surface pre-treatment. The aim of this study was to evaluate the effect of artificial aging on the chemical stability of the established bond and

  8. Chemical Potential Dependence of the Dressed—Quark Propagator from an Effective Quark—Quark Interaction

    Institute of Scientific and Technical Information of China (English)

    ZONGHong-Shi; PINGJia-Lun; 等


    We exhibit a method for obtaining the low chemical potential dependence of the dressed quark propagator from the dressed-quark propagator,which provides a means of determining the behavior of the chiral and deconfinement order parameters.A comparison with the results of previous researches is given.

  9. Phase transition of strongly interacting matter with a chemical potential dependent Polyakov loop potential

    CERN Document Server

    Shao, Guo-yun; Di Toro, Massimo; Colonna, Maria; Gao, Xue-yan; Gao, Ning


    We construct a hadron-quark two-phase model based on the Walecka-quantum hadrodynamics and the improved Polyakov-Nambu--Jona-Lasinio model with an explicit chemical potential dependence of Polyakov-loop potential ($\\mu$PNJL model). With respect to the original PNJL model, the confined-deconfined phase transition is largely affected at low temperature and large chemical potential. Using the two-phase model, we investigate the equilibrium transition between hadronic and quark matter at finite chemical potentials and temperatures. The numerical results show that the transition boundaries from nuclear to quark matter move towards smaller chemical potential (lower density) when the $\\mu$-dependent Polyakov loop potential is taken. In particular, for charge asymmetric matter, we compute the local asymmetry of $u, d$ quarks in the hadron-quark coexisting phase, and analyse the isospin-relevant observables possibly measurable in heavy-ion collision (HIC) experiments. In general new HIC data on the location and proper...

  10. Apoptosis is an early event during phthalocyanine photodynamic therapy-induced ablation of chemically induced squamous papillomas in mouse skin. (United States)

    Agarwal, R; Korman, N J; Mohan, R R; Feyes, D K; Jawed, S; Zaim, M T; Mukhtar, H


    Photodynamic therapy (PDT) is a promising new modality to treat malignant neoplasms including superficial skin cancers. In our search for an ideal photosensitizer for PDT, Pc 4, a silicon phthalocyanine, has shown promising results both in in vitro assays and in implanted tumors. In this study we assessed the efficacy of Pc 4 PDT in the ablation of murine skin tumors; and the evidence for apoptosis during tumor ablation was also obtained. The Pc 4 was administered through tail vein injection to SENCAR mice bearing chemically induced squamous papillomas, and 24 h later the lesions were illuminated with an argon ion-pumped dye laser tuned at 675 nm for a total light dose of 135 J/cm2. Within 72-96 h, almost complete tumor shrinkage occurred; no tumor regrowth was observed up to 90 days post-PDT. As evident by nucleosome-size DNA fragmentation, appearance of apoptotic bodies in hematoxylin and eosin staining and direct immunoperoxidase detection of digoxigenin-labeled genomic DNA in sections, apoptosis was clearly evident 6 h post-PDT at which time tumor shrinkage was less than 30%. The apoptotic bodies, as evident by the condensation of chromatin material around the periphery of the nucleus and increased vacuolization of the cytoplasm, were also observed in electron microscopic studies of the tumor tissues following Pc 4 PDT. The extent of apoptosis was greater at 15 h than at 6 and 10 h post-PDT. Taken together, our results clearly show that Pc 4 may be an effective photosensitizer for PDT of nonmelanoma skin cancer, and that apoptosis is an early event during this process.

  11. Quantum Chemical Calculations on the Interaction between Flavonol and Functional Monomers (Methacrylic Acid and 4-Vinylpyridine in Molecularly Imprinted Polymers

    Directory of Open Access Journals (Sweden)

    Luis Enrique Gómez-Pineda


    Full Text Available Quantum chemical calculations were performed to characterize the interaction of the flavonol molecule (FL with methacrylic acid (MAA and 4-vinylpyridine (4VPy in the formation of imprinted polymers. The polarizable continuum model (PCM was used to gain insight on the type of interaction between the reactant molecules under vacuum conditions and in the presence of different solvents. The effect of solvent on the pre-polymerization complex formation was evaluated through the stability energy, in which chloroform behaves as the best solvent for the synthesis of the imprinted polymers since it facilitates the reaction by lowering its degree of stabilization. The reactivity was analyzed in terms of the electrostatic surface potential (ESP and Mulliken charge. By means of these results, it has been possible to determine two potential recognition sites for the interaction of the MAA monomer and one for the 4VPy in relation to the strength of interaction with FL. In this concern, the interaction of the system FL-MAA is stronger than FL-4VPy.

  12. Characterization of hydroxyphenol-terminated alkanethiol self-assembled monolayers: interactions with phosphates by chemical force spectrometry. (United States)

    Azmi, Alyza A; Ebralidze, Iraklii I; Dickson, Steven E; Horton, J Hugh


    Tannins and humic substances, commonly referred to as natural organic matter (NOM), constitute an important component of natural water and soil systems. These species contain numerous hydroxyl and carboxyl functional groups whose reactivity is strongly dependent on both the quantity and location of these moieties on the aromatic ring. In the present study, self-assembled monolayers (SAMs) of 4-(12-mercaptododecyl)benzene-1,2-diol (o-hydroxyphenol-terminated); 5-(12-mercaptododecyl)benzene-1,3-diol (m-hydroxyphenol-terminated); bis(11-thioundecyl) hydrogen phosphate (monoprotic phosphate); and 11-thioundecyl dihydrogen phosphate (diprotic phosphate) were prepared and characterized using X-ray photoelectron spectroscopy (XPS), attenuated total reflectance infrared spectroscopy (ATR-IR), and water contact angle measurements. The interactions between phenolic groups with phosphates were examined as a function of pH using the chemical force spectrometry (CFS) technique. The observations are discussed in the context of hydrogen bonding and electrostatic repulsion interaction between corresponding species. Adhesion force profiles of hydroxyphenol isomers interacting with monoprotic phosphate are dominated by ionic H-bonding; however the strength of o-hydroxyphenol interactions is significantly higher. The difference in location of hydroxyl groups on the interface also results in significantly different force-distance profiles for the isomeric hydroxyphenols when interacting with diprotic phosphate.

  13. Discontinuous bundling transition in semiflexible polymer networks induced by Casimir interactions (United States)

    Kachan, Devin; Müller, Kei W.; Wall, Wolfgang A.; Levine, Alex J.


    Fluctuation-induced interactions are an important organizing principle in a variety of soft matter systems. We investigate the role of fluctuation-based or thermal Casimir interactions between cross linkers in a semiflexible network. One finds that, by integrating out the polymer degrees of freedom, there is an attractive logarithmic potential between nearest-neighbor cross linkers in a bundle, with a significantly weaker next-nearest-neighbor interaction. Here we show that a one-dimensional gas of these strongly interacting linkers in equilibrium with a source of unbound ones admits a discontinuous phase transition between a sparsely and a densely bound bundle. This discontinuous transition induced by the long-ranged nature of the Casimir interaction allows for a similarly abrupt structural transition in semiflexible filament networks between a low cross linker density isotropic phase and a higher cross link density bundle network. We support these calculations with the results of finite element Brownian dynamics simulations of semiflexible filaments and transient cross linkers.

  14. Interaction-induced topological and magnetic phases in the Hofstadter-Hubbard model (United States)

    Kumar, Pramod; Mertz, Thomas; Hofstetter, Walter


    Interaction effects have been a subject of contemporary interest in topological phases of matter. But in the presence of interactions, the accurate determination of topological invariants in their general form is difficult due to their dependence on multiple integrals containing Green's functions and their derivatives. Here we employ the recently proposed "effective topological Hamiltonian" approach to explore interaction-induced topological phases in the time-reversal-invariant Hofstadter-Hubbard model. Within this approach, the zero-frequency part of the self-energy is sufficient to determine the correct topological invariant. We combine the topological Hamiltonian approach with the local self-energy approximation, both for the static and the full dynamical self-energy evaluated using dynamical mean field theory (DMFT), and present the resulting phase diagram in the presence of many-body interactions. We investigate the emergence of quantum spin Hall (QSH) states for different interaction strengths by calculating the Z2 invariant. The interplay of strong correlations and a staggered potential also induces magnetic long-range order with an associated first order transition. We present results for the staggered magnetization (ms), staggered occupancy (ns), and double occupancy across the transition.

  15. Physically Cross-linked Polymer Binder Induced by Reversible Acid-Base Interaction for High-Performance Silicon Composite Anodes. (United States)

    Lim, Sanghyun; Chu, Hodong; Lee, Kukjoo; Yim, Taeeun; Kim, Young-Jun; Mun, Junyoung; Kim, Tae-Hyun


    Silicon is greatly promising for high-capacity anode materials in lithium-ion batteries (LIBs) due to their exceptionally high theoretical capacity. However, it has a big challenge of severe volume changes during charge and discharge, resulting in substantial deterioration of the electrode and restricting its practical application. This conflict requires a novel binder system enabling reliable cyclability to hold silicon particles without severe disintegration of the electrode. Here, a physically cross-linked polymer binder induced by reversible acid-base interaction is reported for high performance silicon-anodes. Chemical cross-linking of polymer binders, mainly based on acidic polymers including poly(acrylic acid) (PAA), have been suggested as effective ways to accommodate the volume expansion of Si-based electrodes. Unlike the common chemical cross-linking, which causes a gradual and nonreversible fracturing of the cross-linked network, a physically cross-linked binder based on PAA-PBI (poly(benzimidazole)) efficiently holds the Si particles even after the large volume changes due to its ability to reversibly reconstruct ionic bonds. The PBI-containing binder, PAA-PBI-2, exhibited large capacity (1376.7 mAh g(-1)), high Coulombic efficiency (99.1%) and excellent cyclability (751.0 mAh g(-1) after 100 cycles). This simple yet efficient method is promising to solve the failures relating with pulverization and isolation from the severe volume changes of the Si electrode, and advance the realization of high-capacity LIBs.

  16. Physico-chemical and membrane-interacting properties of D-xylose-based bolaforms. Influence of the anomeric configuration.

    Directory of Open Access Journals (Sweden)

    Nasir M. N.


    Full Text Available Sugar-based biosurfactants such as xylose-derived bolaforms have interesting properties, for example high biocompatibility and biodegradability which make them potential useful molecules in the pharmaceutical and cosmetic fields. Until now, no detailed analyses of the physico-chemical properties of these compounds have been undertaken. Two symmetrical D-xylose-based bolaforms were chemically synthesized where the two xylose heads are linked via an acetal link to a hydrocarbon chain containing 18 carbon atoms and an unsaturation. The two bolaforms differ only by their anomeric configuration: αα or ββ. The αα bolaform exhibits interfacial properties at the air-water interface which is not the case for the ββ. FTIR spectroscopy showed that the interactions between the αα bolaform and POPC, a model phospholipid, involve the carbonyl groups of the phospholipid. .

  17. Dissecting the chemical interactions and substrate structural signatures governing RNA polymerase II trigger loop closure by synthetic nucleic acid analogues

    DEFF Research Database (Denmark)

    Xu, Liang; Butler, Kyle Vincent; Chong, Jenny;


    The trigger loop (TL) of RNA polymerase II (Pol II) is a conserved structural motif that is crucial for Pol II catalytic activity and transcriptional fidelity. The TL remains in an inactive open conformation when the mismatched substrate is bound. In contrast, TL switches from an inactive open...... state to a closed active state to facilitate nucleotide addition upon the binding of the cognate substrate to the Pol II active site. However, a comprehensive understanding of the specific chemical interactions and substrate structural signatures that are essential to this TL conformational change...... II. This study reveals novel insights into understanding the molecular basis of TL conformational transition upon substrate binding during Pol II transcription. This synthetic chemical biology approach may be extended to understand the mechanisms of other RNA polymerases as well as other nucleic acid...

  18. Chemical signals and their interactions change transpiration processes in tomato wild-type and flacca mutant

    DEFF Research Database (Denmark)

    Prokic, Ljiljana; Wollenweber, Bernd; Stikic, Radmila


    After the exposure to soil drying treatments, plants alkalize xylem sap. Xylem sap alkalization is not one a chemical signal per se, but it also facilitates the mobilization and redistribution of the phytohormone abscisic acid (ABA). Therefore, the objective of this paper was to investigate...... the effects of chemicalsignals on the mechanism of transpiration of isolated leaves of L. esculentum Mill. cv. Ailsa Craig (WT) and mutant flacca. In bioassays, exogenic activity of different ABA concentrations and pH were tested in both genotype of tomato in order to stimulate chemical signals occurring...... existed in flacca, when compared pH changed media with unchanged. Mutaul effects 10nM ABA and different pH on transpiration kinetics resulted in short and rapid stomatal closure. Similar interaction was obtained inflacca as slow phases of stomatal closure, but with a higher concentration of ABA (10m...

  19. Cluster of red blood cells in microcapillary flow: hydrodynamic versus macromolecule induced interaction

    CERN Document Server

    Clavería, Viviana; Thiébaud, Marine; Abkarian, Manouk; Coupier, Gwennou; Misbah, Chaouqi; John, Thomas; Wagner, Christian


    We present experiments on RBCs that flow through microcapillaries under physiological conditions. We show that the RBC clusters form as a subtle imbrication between hydrodynamics interaction and adhesion forces because of plasma proteins. Clusters form along the capillaries and macromolecule-induced adhesion contribute to their stability. However, at high yet physiological flow velocities, shear stresses overcome part of the adhesion forces, and cluster stabilization due to hydrodynamics becomes the only predominant mechanism. For the case of pure hydrodynamic interaction, cell-to-cell distances have a pronounced bimodal distribution. Our 2D-numerical simulations on vesicles captures the transition between adhesive and non-adhesive clusters at different flow velocities.

  20. Load and Time Dependence of Interfacial Chemical Bond-Induced Friction at the Nanoscale (United States)

    Tian, Kaiwen; Gosvami, Nitya N.; Goldsby, David L.; Liu, Yun; Szlufarska, Izabela; Carpick, Robert W.


    Rate and state friction (RSF) laws are widely used empirical relationships that describe the macroscale frictional behavior of a broad range of materials, including rocks found in the seismogenic zone of Earth's crust. A fundamental aspect of the RSF laws is frictional "aging," where friction increases with the time of stationary contact due to asperity creep and/or interfacial strengthening. Recent atomic force microscope (AFM) experiments and simulations found that nanoscale silica contacts exhibit aging due to the progressive formation of interfacial chemical bonds. The role of normal load (and, thus, normal stress) on this interfacial chemical bond-induced (ICBI) friction is predicted to be significant but has not been examined experimentally. Here, we show using AFM that, for nanoscale ICBI friction of silica-silica interfaces, aging (the difference between the maximum static friction and the kinetic friction) increases approximately linearly with the product of the normal load and the log of the hold time. This behavior is attributed to the approximately linear dependence of the contact area on the load in the positive load regime before significant wear occurs, as inferred from sliding friction measurements. This implies that the average pressure, and thus the average bond formation rate, is load independent within the accessible load range. We also consider a more accurate nonlinear model for the contact area, from which we extract the activation volume and the average stress-free energy barrier to the aging process. Our work provides an approach for studying the load and time dependence of contact aging at the nanoscale and further establishes RSF laws for nanoscale asperity contacts.

  1. Epigenetic alterations induced by genotoxic occupational and environmental human chemical carcinogens: A systematic literature review. (United States)

    Chappell, Grace; Pogribny, Igor P; Guyton, Kathryn Z; Rusyn, Ivan


    Accumulating evidence suggests that epigenetic alterations play an important role in chemically-induced carcinogenesis. Although the epigenome and genome may be equally important in carcinogenicity, the genotoxicity of chemical agents and exposure-related transcriptomic responses have been more thoroughly studied and characterized. To better understand the evidence for epigenetic alterations of human carcinogens, and the potential association with genotoxic endpoints, we conducted a systematic review of published studies of genotoxic carcinogens that reported epigenetic endpoints. Specifically, we searched for publications reporting epigenetic effects for the 28 agents and occupations included in Monograph Volume 100F of the International Agency for the Research on Cancer (IARC) that were classified as "carcinogenic to humans" (Group 1) with strong evidence of genotoxic mechanisms of carcinogenesis. We identified a total of 158 studies that evaluated epigenetic alterations for 12 of these 28 carcinogenic agents and occupations (1,3-butadiene, 4-aminobiphenyl, aflatoxins, benzene, benzidine, benzo[a]pyrene, coke production, formaldehyde, occupational exposure as a painter, sulfur mustard, and vinyl chloride). Aberrant DNA methylation was most commonly studied, followed by altered expression of non-coding RNAs and histone changes (totaling 85, 59 and 25 studies, respectively). For 3 carcinogens (aflatoxins, benzene and benzo[a]pyrene), 10 or more studies reported epigenetic effects. However, epigenetic studies were sparse for the remaining 9 carcinogens; for 4 agents, only 1 or 2 published reports were identified. While further research is needed to better identify carcinogenesis-associated epigenetic perturbations for many potential carcinogens, published reports on specific epigenetic endpoints can be systematically identified and increasingly incorporated in cancer hazard assessments.

  2. Chemical stress induced by heliotrope (Heliotropium europaeum L.) allelochemicals and increased activity of antioxidant enzymes. (United States)

    Abdulghader, Kalantar; Nojavan, Majid; Naghshbandi, Nabat


    The aims of this study were to evaluate the allelopathic potential of heliotrope on some biochemical processes of dodder. The preliminary experiments revealed that the effect of aqueous extract of leaves of heliotrope is higher than its seeds and roots. So, the aqueous extract of leaves was used in remaining experiments. Leaf extracts of 5 g powder per 100 mL H2O inhibited the germination of dodder seeds up to 95% and that of radish up to 100%. While, the aqueous extract of vine leaves which is a non-allelopathic plant did not have any inhibitory effect on these seeds. Vine leaf was used as a control to show that the inhibitory effect of heliotrope is due to an inhibitory compound but not due to the concentration. The leaf extract of heliotrope at 0.0, 0.1, 1.0, 2, 3, 4 and 5 g powder per 100 mL H2O reduced the radish seedling growth from 14 cm to about 0.5 cm and that of dodder from 7.5 cm to about 0.25 cm. The effects of heliotrope allelochemicals on some physiological and biochemical processes of radish was also Investigated. The activity of auxin oxidase increased in leaves and roots of radish. Suggesting that the reduced radish growth is due to the decreased active auxin levels in its leaves and roots. The activity of alpha-amylase was reduced, so reduction of starch degradation and lack of respiratory energy is the prime reason of germination inhibition in dodder and radish seeds. The level of soluble sugars increased. This is an indication of reduction of the activity of some respiratory enzymes and reduced consumption of these sugars. Proline levels were also increased, indicating that, the chemical stress is induced by leaf extract. Finally, the activities of GPX and CAT which are antioxidant enzymes were increased, along with increased extract concentration. These finding shows that the chemical stress induced by leaf extract produces super oxide (O2*) and H2O2, which is neutralized to H2O and O2 by these enzymes.

  3. Using ANN to predict E. coli accumulation in coves based on interaction amongst various physical, chemical and biological factors (United States)

    Dwivedi, D.; Mohanty, B. P.; Lesikar, B. J.


    The accumulation of Escherichia Coli (E. coli) in canals, coves and streams is the result of a number of interacting processes operating at multiple spatial and temporal scales. Fate and transport of E. coli in surface water systems is governed by different physical, chemical, and biological processes. Various models developed to quantify each of these processes occurring at different scales are not so far pooled into a single predictive model. At present, very little is known about the fate and transport of E. coli in the environment. We hypothesize that E. coli population heterogeneity in canals and coves is affected by physical factors (average stream width and/ depth, secchi depth, flow and flow severity, day since precipitation, aquatic vegetation, solar radiation, dissolved and total suspended solids etc.); chemical factors (basic water quality, nutrients, organic compounds, pH, and toxicity etc.); and biological factors (type of bacterial strain, predation, and antagonism etc.). The specific objectives of this study are to: (1) examine the interactions between E. coli and various coupled physical, chemical and biological factors; (2) examine the interactions between E. coli and toxic organic pollutants and other pathogens (viruses); and (3) evaluate qualitatively the removal efficiency of E. coli. We suggest that artificial neural networks (ANN) may be used to provide a possible solution to this problem. To demonstrate the application of the approach, we develop an ANN representing E. coli accumulation in two polluted sites at Lake Granbury in the upper part of the Brazos River in North Central Texas. The graphical structure of ANN explicitly represents cause- and-effect relationship between system variables. Each of these relationships can then be quantified independently using an approach suitable for the type and scale of information available. Preliminary results revealed that E. coli concentrations in canals show seasonal variations regardless of change

  4. Influence of chemical structure on hypersensitivity reactions induced by antiepileptic drugs: the role of the aromatic ring.

    NARCIS (Netherlands)

    Handoko, K.B.; Puijenbroek, E.P. van; Bijl, A.H.; Hermens, W.A.; Rijkom, JE Zwart-van; Hekster, Y.A.; Egberts, T.C.G.


    OBJECTIVE: Antiepileptic drugs (AEDs) can cause various 'idiosyncratic' hypersensitivity reactions, i.e. the mechanism by which AEDs induce hypersensitivity is unknown. The aim of this study was to assess whether the presence of an aromatic ring as a commonality in chemical structures of AEDs can ex

  5. Influence of chemical structure on hypersensitivity reactions induced by antiepileptic drugs : the role of the aromatic ring

    NARCIS (Netherlands)

    Handoko, Kim B; van Puijenbroek, Eugène P; Bijl, Annemarie H; Hermens, Walter A J J; Zwart-van Rijkom, Jeannette E F; Hekster, Yechiel A; Egberts, Toine C G


    OBJECTIVE: Antiepileptic drugs (AEDs) can cause various 'idiosyncratic' hypersensitivity reactions, i.e. the mechanism by which AEDs induce hypersensitivity is unknown. The aim of this study was to assess whether the presence of an aromatic ring as a commonality in chemical structures of AEDs can ex

  6. Influence of dietary low histamine diets in the development of chemical kindling induced by pentylenetetrazole in Sprague Dawley rats

    Institute of Scientific and Technical Information of China (English)

    JinChun-lei; ZhangLi-san; XuLi-sa; YanaiKazuhiko; ChenZhong


    A role for dietary low histamine diets (LH) on the seizure development of pentylenetetrazole (PTZ)-induced kindling and excitatory behavior was examined in rats. The chemical kindling started after 14 days of dietary treatment with LH( containing 0.145mol/g of histamine) . As compared with the basal histamine diets (BH, containing 7.28 mol/g of histamine)

  7. In vivo photo-detection of chemically induced premalignant lesions and squamous cell carcinoma of the rat palatal mucosa

    NARCIS (Netherlands)

    Nauta, JM; Speelman, OC; vanLeengoed, HLLM; Nikkels, PGJ; Roodenburg, JLN; Witjes, MJH; Vermey, A


    Photo-detection using in vivo fluorescence was studied for different stages of chemically induced premalignant lesions and squamous cell carcinoma (SCC) of the Wistar rat palatal mucosa. It was found that the epithelial dysplasia (numerically expressed in the epithelial atypia index (EAI)) of the ra

  8. Interaction of Ionizing Radiation, Genetically Active Chemicals, and Radiofrequency Radiation in Human and Rodent Cells (United States)


    Martin L. Meltz, Ph.D. Patricia K. Holahan , Ph.D. Steven T. Smith, Ph.D. James J. Kerbacher, Ph.D. Victor Ciaravino, Ph.D. Department of Radiology PO...Chemicals, and Radiofrequency Radiation in Human and Rodent Cells 12 PERSONAL AUTHOR(S) Meltz. Martin L.; Holahan Patricia K.; Smith Steven Kerbacher...Potentiation of SCE Induction and Cell Killing by Adriamycin in CHO Cells (Ciaravino and Holahan , in preparation), showed that Adriamycin exposure at 410C

  9. Determination of specific binding interactions at L-cystine crystal surfaces with chemical force microscopy. (United States)

    Mandal, Trinanjana; Ward, Michael D


    The pathogenesis of L-cystine kidney stones involves four critical steps: nucleation, crystal growth, crystal aggregation, and crystal adhesion to cells. Although inhibition of crystal growth by L-cystine "imposters" at L-cystine crystal surfaces has been suggested as a plausible route for the suppression of stones, understanding the factors that govern crystal-crystal aggregation and adhesion of crystals to epithelial cells also is essential for devising strategies to mitigate L-cystine stone formation. Chemical force microscopy performed with atomic force microscope tips decorated with functional groups commonly found in urinary constituents that likely mediate aggregation and attachment (e.g., COOH, NH2, SH, CH3, OH) revealed signatures that reflect differences in the chemical affinity of these groups for the (001) and {100} faces of the naturally occurring hexagonal form of L-cystine single crystals and the {110} faces of the non-native tetragonal form. These signatures can be explained by the different chemical compositions of the crystal faces, and they reveal a remarkable binding specificity of the thiol group for the sulfur-rich {100} and {110} faces of the hexagonal and tetragonal forms, respectively. Collectively, these observations suggest that alterations of the crystal habit and polymorph by crystal growth inhibitors may not affect crystal aggregation or adhesion to cells significantly.

  10. The effect of interacting binaries on the chemical evolution of Globular Clusters

    CERN Document Server

    Vanbeveren, D; De Greve, J P


    The chemical processes during the Asymptotic Giant Branch (AGB) evolution of intermediate mass single stars (IMSSs) predict most of the observations of the different populations in globular clusters (GCs) although some important issues still need to be further clarified. In particular, to reproduce the observed anticorrelations of Na-O and Al-Mg and the helium distribution function, chemically enriched gas lost during the AGB phase of IMSSs must be mixed by pristine matter. The source of this pristine gas is still a matter of debate. Furthermore, observations reveal that a significant fraction of the intermediate mass and massive stars are born as components of close binaries. We will investigate the effects of binaries on the chemical evolution of GCs and on the origin of pristine matter that is needed for the single star AGB scenario to work. We use a population number synthesis code that accounts for all known binary physics in order to estimate the amount and the nature of the matter returned to the inter...

  11. Chemical interactions between the present-day Martian atmosphere and surface minerals: Implications for sample return (United States)

    Prinn, Ronald; Fegley, Bruce


    Thermochemical and photochemical reactions between surface minerals and present-day atmospheric constituents are predicted to produce microscopic effects on the surface of mineral grains. Relevant reactions hypothesized in the literature include conversions of silicates and volcanic glasses to clay minerals, conversion of ferrous to ferric compounds, and formation of carbonates, nitrates, and sulfates. These types of surface-atmosphere weathering of minerals, biological potential of the surface environment, and atmospheric stability in both present and past Martian epochs. It is emphasized that the product of these reactions will be observable and interpretable on the microscopic surface layers of Martian surface rocks using modern techniques with obvious implications for sample return from Mars. Macroscopic products of chemical weathering reactions in past Martian epochs are also expected in Martian surface materials. These products are expected not only as a result of reactions similar to those proceeding today but also due to aqueous reactions in past epochs in which liquid water was putatively present. It may prove very difficult or impossible, however, to determine definitively from the relic macroscopic product alone either the exact weathering process which led to its formation of the identity of its weathering parent mineral. The enormous advantages of studying the Martian chemical weathering by investigating the microscopic products of present-day chemical reactions on sample surfaces are very apparent.

  12. Experiments on interactions between zirconium-containing melt and water (ZREX). Hydrogen generation and chemical augmentation of energetics

    Energy Technology Data Exchange (ETDEWEB)

    Cho, D.H.; Armstrong, D.R.; Gunther, W.H. [Argonne National Lab., IL (United States); Basu, S.


    The results of the first data series of experiments on interactions between zirconium-containing melt and water are described. These experiments involved dropping 1-kg batches of pure zirconium or zirconium-zirconium dioxide mixture melt into a column of water. A total of nine tests were conducted, including four with pure zirconium melt and five with Zr-ZrO{sub 2} mixture melt. Explosions took place only in those tests which were externally triggered. While the extent of zirconium oxidation in the triggered experiments was quite extensive, the estimated explosion energetics were found to be very small compared to the combined thermal and chemical energy available. (author)

  13. University of California San Francisco (UCSF-1): Chemical-Genetic Interaction Mapping Strategy | Office of Cancer Genomics (United States)

    The CTD2 Center at University of California San Francisco (UCSF-1) developed a chemical-genetic interaction mapping strategy to uncover the impact of cancer gene expression on responses to a panel of emerging therapeutics. To study the impact of aberrant gene activity in isolation, they developed an isogenic model of triple-negative breast cancer (TNBC) using the hormone receptor negative MCF10A non-tumorigenic cell line derived from healthy breast tissue which is diploid and largely devoid of somatic alterations.

  14. Inducing mutations in the mouse genome with the chemical mutagen ethylnitrosourea

    Directory of Open Access Journals (Sweden)

    S.M.G. Massironi


    Full Text Available When compared to other model organisms whose genome is sequenced, the number of mutations identified in the mouse appears extremely reduced and this situation seriously hampers our understanding of mammalian gene function(s. Another important consequence of this shortage is that a majority of human genetic diseases still await an animal model. To improve the situation, two strategies are currently used: the first makes use of embryonic stem cells, in which one can induce knockout mutations almost at will; the second consists of a genome-wide random chemical mutagenesis, followed by screening for mutant phenotypes and subsequent identification of the genetic alteration(s. Several projects are now in progress making use of one or the other of these strategies. Here, we report an original effort where we mutagenized BALB/c males, with the mutagen ethylnitrosourea. Offspring of these males were screened for dominant mutations and a three-generation breeding protocol was set to recover recessive mutations. Eleven mutations were identified (one dominant and ten recessives. Three of these mutations are new alleles (Otop1mlh, Foxn1sepe and probably rodador at loci where mutations have already been reported, while 4 are new and original alleles (carc, eqlb, frqz, and Sacc. This result indicates that the mouse genome, as expected, is far from being saturated with mutations. More mutations would certainly be discovered using more sophisticated phenotyping protocols. Seven of the 11 new mutant alleles induced in our experiment have been localized on the genetic map as a first step towards positional cloning.

  15. Evaluation of the chemical model of vestibular lesions induced by arsanilate in rats

    Energy Technology Data Exchange (ETDEWEB)

    Vignaux, G. [INSERM, ERI27, Caen, F-14000 (France); Univ Caen, Caen, F-14000 (France); Chabbert, C.; Gaboyard-Niay, S.; Travo, C. [INSERM U1051, Institut des Neurosciences de Montpellier, Montpellier, F-34090,France (France); Machado, M.L. [INSERM, ERI27, Caen, F-14000 (France); Univ Caen, Caen, F-14000 (France); Denise, P. [INSERM, ERI27, Caen, F-14000 (France); Univ Caen, Caen, F-14000 (France); CHRU Caen, Explorations Fonctionnelles, Caen, F-14000 (France); Comoz, F. [CHRU Caen, Laboratoire d' anatomopathologie, Caen, F-14000 (France); Hitier, M. [CHRU Caen, Service d' Otorhinolaryngologie, Caen, F-14000,France (France); Landemore, G. [CHRU Caen, Laboratoire d' anatomopathologie, Caen, F-14000 (France); Philoxène, B. [INSERM, ERI27, Caen, F-14000 (France); Univ Caen, Caen, F-14000 (France); CHRU Caen, Explorations Fonctionnelles, Caen, F-14000 (France); Besnard, S., E-mail: [INSERM, ERI27, Caen, F-14000 (France); Univ Caen, Caen, F-14000 (France); CHRU Caen, Explorations Fonctionnelles, Caen, F-14000 (France)


    Several animal models of vestibular deficits that mimic the human pathology phenotype have previously been developed to correlate the degree of vestibular injury to cognate vestibular deficits in a time-dependent manner. Sodium arsanilate is one of the most commonly used substances for chemical vestibular lesioning, but it is not well described in the literature. In the present study, we used histological and functional approaches to conduct a detailed exploration of the model of vestibular lesions induced by transtympanic injection of sodium arsanilate in rats. The arsanilate-induced damage was restricted to the vestibular sensory organs without affecting the external ear, the oropharynx, or Scarpa's ganglion. This finding strongly supports the absence of diffusion of arsanilate into the external ear or Eustachian tubes, or through the eighth cranial nerve sheath leading to the brainstem. One of the striking observations of the present study is the complete restructuring of the sensory epithelia into a non sensory epithelial monolayer observed at 3 months after arsanilate application. This atrophy resembles the monolayer epithelia observed postmortem in the vestibular epithelia of patients with a history of lesioned vestibular deficits such as labyrinthectomy, antibiotic treatment, vestibular neuritis, or Ménière's disease. In cases of Ménière's disease, aminoglycosides, and platinum-based chemotherapy, vestibular hair cells are destroyed, regardless of the physiopathological process, as reproduced with the arsanilate model of vestibular lesion. These observations, together with those presented in this study of arsanilate vestibular toxicity, suggest that this atrophy process relies on a common mechanism of degeneration of the sensory epithelia.

  16. Interaction of plasma-generated water cluster ions with chemically-modified Si surfaces investigated by infrared absorption spectroscopy (United States)

    Hirano-Iwata, Ayumi; Matsumura, Ryosuke; Ma, Teng; Kimura, Yasuo; Niwano, Michio; Nishikawa, Kazuo


    We have investigated the interaction of water cluster ions generated by discharge plasma, with chemically modified Si surfaces using infrared absorption spectroscopy in the multiple internal reflection geometry. We observe that water cluster ions readily adsorb on SiO2-covered Si surfaces to form water droplets. We demonstrate that positively- and negatively-charged cluster ions adsorb on the SiO2-covered Si surface in different manners, indicating ionic interaction of the water droplets with the negatively-charged SiO2 surface. Water droplets formed on the protein-coated surface rupture the amide bond of the proteins, suggesting the function of protein decomposition of water cluster ions.

  17. Interaction of plasma-generated water cluster ions with chemically-modified Si surfaces investigated by infrared absorption spectroscopy

    Directory of Open Access Journals (Sweden)

    Ayumi Hirano-Iwata


    Full Text Available We have investigated the interaction of water cluster ions generated by discharge plasma, with chemically modified Si surfaces using infrared absorption spectroscopy in the multiple internal reflection geometry. We observe that water cluster ions readily adsorb on SiO2-covered Si surfaces to form water droplets. We demonstrate that positively- and negatively-charged cluster ions adsorb on the SiO2-covered Si surface in different manners, indicating ionic interaction of the water droplets with the negatively-charged SiO2 surface. Water droplets formed on the protein-coated surface rupture the amide bond of the proteins, suggesting the function of protein decomposition of water cluster ions.

  18. A Novel Animal Model of Impaired Glucose Tolerance Induced by the Interaction of Vitamin E Deficiency and 60Co Radiation

    Directory of Open Access Journals (Sweden)

    Yue Guan


    Full Text Available Impaired glucose tolerance (IGT, known as the prediabetes stage, is usually induced by habits of life or environmental factors. Established IGT animal models are mostly conducted with chemical compounds such as streptozocin or genetic modification. However, the occasion of exposure to these factors in daily life is seldom. The objective of this study was to establish a new animal model of IGT induced by VE deficiency in diet and exposure to radiation. SD rats were treated individually or in combination of these two factors. In the combination group, the calculated insulin sensitivity index decreased; then HOMA-β value increased. Oxidative damage and IGT were observed. Insulin secretion level in perfusate from pancreas response to glucose was characterized by a rapid but reduced first phase and an obviously defective second phase upon pancreas perfusion. Histopathological images demonstrated the pathological changes. Western blotting analysis showed that the insulin signaling pathway was downregulated. The interaction of VE deficiency in diet and exposure to radiation could break the equilibrium of oxidation and antioxidation and result in IGT. More importantly, a new IGT model was successfully established which may be conducive to further research into development of drugs against human IGT.

  19. Conformational transformations induced by the charge-curvature interaction: Mean-field approach

    DEFF Research Database (Denmark)

    Gaididei, Yu B.; Christiansen, Peter Leth; Zakrzewski, W.J.


    A simple phenomenological model for describing the conformational dynamics of biological macromolecules via the nonlinearity-induced instabilities is proposed. It is shown that the interaction between charges and bending degrees of freedom of closed molecular aggregates may act as drivers giving ...... impetus to conformational dynamics of biopolymers. It is demonstrated that initially circular aggregates may undergo transformation to polygonal shapes and possible application to aggregates of bacteriochlorophyl a molecules is considered....

  20. Interaction-induced huge magnetoresistance in a high mobility two-dimensional electron gas

    Energy Technology Data Exchange (ETDEWEB)

    Bockhorn, L.; Haug, R. J. [Institut für Festkörperphysik, Leibniz Universität Hannover, D-30167 Hannover (Germany); Gornyi, I. V. [Institut für Nanotechnologie, Karlsruher Institut of Technology, D-76021 Karlsruhe (Germany); Schuh, D. [Institut für Experimentelle und Angewandte Physik, Universität Regensburg, D-93053 Regensburg (Germany); Wegscheider, W. [ETH Zürich (Switzerland)


    A strong negative magnetoresistance is observed in a high-mobility two-dimensional electron gas in a GaAs/Al{sub 0.3}Ga{sub 0.7}As quantum well. We discuss that the negative magnetoresistance consists of a small peak induced by a combination of two types of disorder and a huge magnetoresistance explained by the interaction correction to the conductivity for mixed disorder.

  1. A direct pedestrian-structure interaction model to characterize the human induced vibrations on slender footbridges


    Jiménez-Alonso, J. F.; Sáez, A.


    Although the scientific community had knowledge of the human induced vibration problems in structures since the end of the 19th century, it was not until the occurrence of the vibration phenomenon happened in the Millennium Bridge (London, 2000) that the importance of the problem revealed and a higher level of attention devoted. Despite the large advances achieved in the determination of the human-structure interaction force, one of the main deficiencies of the existing models is the exclusio...

  2. The effect of instanton-induced interaction on -wave meson spectra in constituent quark model

    Indian Academy of Sciences (India)

    Bhavyashri; S Sarangi; Godfrey Saldanha; K B Vijaya Kumar


    The mass spectrum of the -wave mesons is considered in a non-relativistic constituent quark model. The full Hamiltonian used in the investigation includes the kinetic energy, the confinement potential, the one-gluon-exchange potential (OGEP) and the instanton-induced quark-antiquark interaction (III). A good description of the mass spectrum is obtained. The respective role of III and OGEP in the P-wave meson spectrum is discussed.

  3. Monocyte-Platelet Interaction Induces a Pro-Inflammatory Phenotype in Circulating Monocytes



    BACKGROUND: Activated platelets exert a pro-inflammatory action that can be largely ascribed to their ability to interact with leukocytes and modulate their activity. We hypothesized that platelet activation and consequent formation of monocyte-platelet aggregates (MPA) induces a pro-inflammatory phenotype in circulating monocytes. METHODOLOGY/PRINCIPAL FINDINGS: CD62P(+) platelets and MPA were measured, and monocytes characterized, by whole blood flow cytometry in healthy subjects, before an...

  4. Chemical consequences of long-range orbital interaction in perhydronaphtalene-1,4 diol monosulfonate esters.

    NARCIS (Netherlands)

    Orru, R.V.A.


    In this thesis the base-induced reactions of perhydronaphthalene-1,4-diol monosulfonate esters are described. These compounds undergo smoothly, typical carbocationic processes upon treatment with sodium tert -amylate in refluxing benzene. The product outcome, product ratio, and (relative) rate of th

  5. An apparatus for conducting physical, chemical, or biological interaction between gases and solid particles

    DEFF Research Database (Denmark)


    The invention provides an apparatus for conducting interaction between gases and solid particles. The apparatus has a vertical hollow shaft with a vertical row of constrictions formed internally and defining a series of intercommunicating chambers in the shaft for guiding the gas and particles e....

  6. Chemical and structural effects of invasive plants on herbivore-parasitoid/predator interactions in native communities

    NARCIS (Netherlands)

    Harvey, J.A.; Fortuna, T.


    The introduction and/or spread of exotic organisms into new habitats is considered a major threat to biodiversity. Invasive plants have been shown to negatively affect native communities, competing with and excluding other plants and disrupting a wide range of trophic interactions associated with th

  7. Structural and chemical evolution of single-wall carbon nanotubes under atomic and molecular deuterium interaction

    NARCIS (Netherlands)

    Lisowski, W.; Keim, E.G.; Berg, van den A.H.J.; Smithers, M.A.


    The interaction of atomic (D) and molecular (D2) deuterium, as present in a (D + D2) gas mixture, with single-wall carbon nanotubes (SWNTs) has been studied by means of a combination of scanning electron microscopy, transmission electron microscopy and X-ray photoelectron spectroscopy. The SWNT samp

  8. Interaction of anthraquinone anti-cancer drugs with DNA:Experimental and computational quantum chemical study (United States)

    Al-Otaibi, Jamelah S.; Teesdale Spittle, Paul; El Gogary, Tarek M.


    Anthraquinones form the basis of several anticancer drugs. Anthraquinones anticancer drugs carry out their cytotoxic activities through their interaction with DNA, and inhibition of topoisomerase II activity. Anthraquinones (AQ4 and AQ4H) were synthesized and studied along with 1,4-DAAQ by computational and experimental tools. The purpose of this study is to shade more light on mechanism of interaction between anthraquinone DNA affinic agents and different types of DNA. This study will lead to gain of information useful for drug design and development. Molecular structures were optimized using DFT B3LYP/6-31 + G(d). Depending on intramolecular hydrogen bonding interactions two conformers of AQ4 were detected and computed as 25.667 kcal/mol apart. Molecular reactivity of the anthraquinone compounds was explored using global and condensed descriptors (electrophilicity and Fukui functions). Molecular docking studies for the inhibition of CDK2 and DNA binding were carried out to explore the anti cancer potency of these drugs. NMR and UV-VIS electronic absorption spectra of anthraquinones/DNA were investigated at the physiological pH. The interaction of the three anthraquinones (AQ4, AQ4H and 1,4-DAAQ) were studied with three DNA (calf thymus DNA, (Poly[dA].Poly[dT]) and (Poly[dG].Poly[dC]). NMR study shows a qualitative pattern of drug/DNA interaction in terms of band shift and broadening. UV-VIS electronic absorption spectra were employed to measure the affinity constants of drug/DNA binding using Scatchard analysis.

  9. AKT1E¹⁷K Is Oncogenic in Mouse Lung and Cooperates with Chemical Carcinogens in Inducing Lung Cancer. (United States)

    Malanga, Donatella; Belmonte, Stefania; Colelli, Fabiana; Scarfò, Marzia; De Marco, Carmela; Oliveira, Duarte Mendes; Mirante, Teresa; Camastra, Caterina; Gagliardi, Monica; Rizzuto, Antonia; Mignogna, Chiara; Paciello, Orlando; Papparella, Serenella; Fagman, Henrik; Viglietto, Giuseppe


    The hotspot AKT1E17K mutation in the pleckstrin homology domain of AKT1 occurs in approximately 0.6-2% of human lung cancers. Recently, we have demonstrated that AKT1E17K transforms immortalized human bronchial cells. Here by use of a transgenic Cre-inducible murine strain in the wild type Rosa26 (R26) locus (R26-AKT1E17K mice) we demonstrate that AKT1E17K is a bona-fide oncogene and plays a role in the development of lung cancer in vivo. In fact, we report that mutant AKT1E17K induces bronchial and/or bronchiolar hyperplastic lesions in murine lung epithelium, which progress to frank carcinoma at very low frequency, and accelerates tumor formation induced by chemical carcinogens. In conclusion, AKT1E17K induces hyperplasia of mouse lung epithelium in vivo and cooperates with urethane to induce the fully malignant phenotype.

  10. Chemically induced graft copolymerization of 2-hydroxyethyl methacrylate onto polyurethane surface for improving blood compatibility (United States)

    He, Chunli; Wang, Miao; Cai, Xianmei; Huang, Xiaobo; Li, Li; Zhu, Haomiao; Shen, Jian; Yuan, Jiang


    To improve hydrophilicity and blood compatibility properties of polyurethane (PU) film, we chemically induced graft copolymerization of 2-hydroxyethyl methacrylate (HEMA) onto the surface of polyurethane film using benzoyl peroxide as an initiator. The effects of grafting temperature, grafting time, monomer and initiator concentrations on the grafting yields were studied. The maximum grafting yield value was obtained 0.0275 g/cm2 for HEMA. Characterization of the films was carried out by attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR), water contact angle measurements. ATR-FTIR data showed that HEMA was successfully grafted onto the PU films surface. Water contact angle measurement demonstrated the grafted films possessed a relatively hydrophilic surface. The blood compatibility of the grafted films was preliminarily evaluated by a platelet-rich plasma adhesion test and hemolysis test. The results of platelet adhesion experiment showed that polyurethane grafted polymerization with monomer of 2-hydroxyethyl methacrylate had good blood compatibility featured by the low platelet adhesion. Hemolysis rate of the PU-g-PHEMA films was dramatically decreased than the ungrafted PU films. This kind of new biomaterials grafted with HEMA monomers might have a potential usage for biomedical applications.

  11. Pressure-induced changes in interdiffusivity and compressive stress in chemically strengthened glass. (United States)

    Svenson, Mouritz N; Thirion, Lynn M; Youngman, Randall E; Mauro, John C; Rzoska, Sylwester J; Bockowski, Michal; Smedskjaer, Morten M


    Glass exhibits a significant change in properties when subjected to high pressure because the short- and intermediate-range atomic structures of glass are tunable through compression. Understanding the link between the atomic structure and macroscopic properties of glass under high pressure is an important scientific problem because the glass structures obtained via quenching from elevated pressure may give rise to properties unattainable under standard ambient pressure conditions. In particular, the chemical strengthening of glass through K(+)-for-Na(+) ion exchange is currently receiving significant interest due to the increasing demand for stronger and more damage-resistant glass. However, the interplay among isostatic compression, pressure-induced changes in alkali diffusivity, compressive stress generated through ion exchange, and the resulting mechanical properties are poorly understood. In this work, we employ a specially designed gas pressure chamber to compress bulk glass samples isostatically up to 1 GPa at elevated temperature before or after the ion exchange treatment of a commercial sodium-magnesium aluminosilicate glass. Compression of the samples prior to ion exchange leads to a decreased Na(+)-K(+) interdiffusivity, increased compressive stress, and slightly increased hardness. Compression after the ion exchange treatment changes the shape of the potassium-sodium diffusion profiles and significantly increases glass hardness. We discuss these results in terms of the underlying structural changes in network-modifier environments and overall network densification.

  12. Mapping the chemical potential dependence of current-induced spin polarization in a topological insulator (United States)

    Lee, Joon Sue; Richardella, Anthony; Hickey, Danielle Reifsnyder; Mkhoyan, K. Andre; Samarth, Nitin


    We report electrical measurements of the current-induced spin polarization of the surface current in topological insulator devices where contributions from bulk and surface conduction can be disentangled by electrical gating. The devices use a ferromagnetic tunnel junction (permalloy/Al 2O3 ) as a spin detector on a back-gated (Bi,Sb ) 2Te3 channel. We observe hysteretic voltage signals as the magnetization of the detector ferromagnet is switched parallel or antiparallel to the spin polarization of the surface current. The amplitude of the detected voltage change is linearly proportional to the applied dc bias current in the (Bi,Sb ) 2Te3 channel. As the chemical potential is tuned from the bulk bands into the surface state band, we observe an enhancement of the spin-dependent voltages up to 300% within the range of the electrostatic gating. Using a simple model, we extract the spin polarization near charge neutrality (i.e., the Dirac point).

  13. Combining machine learning, crowdsourcing and expert knowledge to detect chemical-induced diseases in text. (United States)

    Bravo, Àlex; Li, Tong Shu; Su, Andrew I; Good, Benjamin M; Furlong, Laura I


    Drug toxicity is a major concern for both regulatory agencies and the pharmaceutical industry. In this context, text-mining methods for the identification of drug side effects from free text are key for the development of up-to-date knowledge sources on drug adverse reactions. We present a new system for identification of drug side effects from the literature that combines three approaches: machine learning, rule- and knowledge-based approaches. This system has been developed to address the Task 3.B of Biocreative V challenge (BC5) dealing with Chemical-induced Disease (CID) relations. The first two approaches focus on identifying relations at the sentence-level, while the knowledge-based approach is applied both at sentence and abstract levels. The machine learning method is based on the BeFree system using two corpora as training data: the annotated data provided by the CID task organizers and a new CID corpus developed by crowdsourcing. Different combinations of results from the three strategies were selected for each run of the challenge. In the final evaluation setting, the system achieved the highest Recall of the challenge (63%). By performing an error analysis, we identified the main causes of misclassifications and areas for improving of our system, and highlighted the need of consistent gold standard data sets for advancing the state of the art in text mining of drug side effects.Database URL:¼en#.VsL3yDLWR_V.

  14. Chemical reactions induced by oscillating external fields in weak thermal environments

    CERN Document Server

    Craven, Galen T; Hernandez, Rigoberto


    Chemical reaction rates must increasingly be determined in systems that evolve under the control of external stimuli. In these systems, when a reactant population is induced to cross an energy barrier through forcing from a temporally varying external field, the transition state that the reaction must pass through during the transformation from reactant to product is no longer a fixed geometric structure, but is instead time-dependent. For a periodically forced model reaction, we develop a recrossing-free dividing surface that is attached to a transition state trajectory [T. Bartsch, R. Hernandez, and T. Uzer, Phys. Rev. Lett. 95, 058301 (2005)]. We have previously shown that for single-mode sinusoidal driving, the stability of the time-varying transition state directly determines the reaction rate [G. T. Craven, T. Bartsch, and R. Hernandez, J. Chem. Phys. 141, 041106 (2014)]. Here, we extend our previous work to the case of multi-mode driving waveforms. Excellent agreement is observed between the rates pred...

  15. A mint purified extract protects human keratinocytes from short-term, chemically induced oxidative stress. (United States)

    Berselli, Patrizia Valeria Rita; Zava, Stefania; Montorfano, Gigliola; Corsetto, Paola Antonia; Krzyzanowska, Justyna; Oleszek, Wieslaw; Berra, Bruno; Rizzo, Angela Maria


    Oxidative stress is strictly correlated to the pathogenesis of many diseases, and a diet rich in fruits and vegetables, or adequately integrated, is currently considered to be a protective and preventive factor. This study aimed to analyze the efficacy of a 1 h preincubation with the highest nontoxic dose of a characterized Mentha longifolia extract (80 μg/mL) in protecting human keratinocytes (NCTC2544) from chemically induced oxidative stress (500 μM H2O2 for 2, 16, and 24 h). As reference synthetic pure compounds rosmarinic acid (360.31 μg/mL), a major mint phenolic constituent, and resveratrol (31.95 mg/mL), a well-known antioxidant, were used. Cellular viability was significantly protected by mint, which limited protein and DNA damage, decreased lipid peroxidation, and preserved glutathione and superoxide dismutase activity in the shorter phases of oxidative stress induction, in extents comparable to or better than those of pure compounds. These data suggest that mint use as only a flavoring has to be revised, taking into consideration its enrichment in foodstuff and cosmetics.

  16. The Complex Physical-Chemical Interaction of Fracking Fluids with Gas Shale (United States)

    Cathles, L. M.; Engelder, T.; Bryndzia, T.


    The chemical aspects of hydrofracturing might seem straight forward: Inject a fluid with sand and some chemicals, recover the injected water now contaminated with chemicals from the shale, and produce gas. But there are some complications that turn out to be very interesting. First of all, it is possible to recover only about 20% of the injected water. Secondly, the fresh injected water (1-5 kppm) has been turned into a very saline bine (~200 kppm). It's easy to say the water has just been imbibed into the gas-filled dry shale, like water into a dry sponge, except the organic parts of the shale which host nearly all the porosity are hydrophobic. The shale is strongly oil wet; nevertheless it imbibes water. It's easy to say the water just mixed with water in the shale and became salty, but there is almost no water in the shale, and no salt either. How the water becomes salty begs easy explanation. The talk will quantitatively discuss these issues in light of experiments we have carried out, concluding that powerful capillary and osmotic forces draw fracking water into the shale while making the return waters salty. How this is achieved will certainly tell us something about the fracture network and its connections. The practical implication is that hydrofracture fluids will be locked into the same "permeability jail" that sequestered overpressured gas for over 200 million years. If one wants to dispose of fracking waters, one could probably not choose a safer way to do so that to inject them into a gas shale.

  17. Calcium regulation of EGF-induced ERK5 activation: role of Lad1-MEKK2 interaction.

    Directory of Open Access Journals (Sweden)

    Zhong Yao

    Full Text Available The ERK5 cascade is a MAPK pathway that transmits both mitogenic and stress signals, yet its mechanism of activation is not fully understood. Using intracellular calcium modifiers, we found that ERK5 activation by EGF is inhibited both by the depletion and elevation of intracellular calcium levels. This calcium effect was found to occur upstream of MEKK2, which is the MAP3K of the ERK5 cascade. Co-immunoprecipitation revealed that EGF increases MEKK2 binding to the adaptor protein Lad1, and this interaction was reduced by the intracellular calcium modifiers, indicating that a proper calcium concentration is required for the interactions and transmission of EGF signals to ERK5. In vitro binding assays revealed that the proper calcium concentration is required for a direct binding of MEKK2 to Lad1. The binding of these proteins is not affected by c-Src-mediated phosphorylation on Lad1, but slightly affects the Tyr phosphorylation of MEKK2, suggesting that the interaction with Lad1 is necessary for full Tyr phosphorylation of MEKK2. In addition, we found that changes in calcium levels affect the EGF-induced nuclear translocation of MEKK2 and thereby its effect on the nuclear ERK5 activity. Taken together, these findings suggest that calcium is required for EGF-induced ERK5 activation, and this effect is probably mediated by securing proper interaction of MEKK2 with the upstream adaptor protein Lad1.

  18. Theory of interaction-induced renormalization of Drude weight and plasmon frequency in chiral multilayer graphene (United States)

    Li, Xiao; Tse, Wang-Kong


    We develop a theory for the optical conductivity of doped ABC-stacked multilayer graphene including the effects of electron-electron interactions. Applying the quantum kinetic formalism, we formulate a set of pseudospin Bloch equations that govern the dynamics of the nonequilibrium density matrix driven by an external ac electric field under the influence of Coulomb interactions. These equations reveal a dynamical mechanism that couples the Drude and interband responses arising from the chirality of pseudospin textures in multilayer graphene systems. We demonstrate that this results in an interaction-induced enhancement of the Drude weight and plasmon frequency strongly dependent on the pseudospin winding number. Using bilayer graphene as an example, we also study the influence of higher-energy bands and find that they contribute considerable renormalization effects not captured by a low-energy two-band description. We argue that this enhancement of Drude weight and plasmon frequency occurs generally in materials characterized by electronic chirality.

  19. Experiments on Interaction Between Current-Induced Vibration and Scour of Submarine Pipelines on Sandy Bottom

    Institute of Scientific and Technical Information of China (English)

    SHEN Zhonghan; LIU Yubiao; LI Qingping; HUANG Qinghua; ZHU Farong


    In order to understand the dynamic behavior of submarine pipelines exposed to current and the mechanism of the interaction between current-induced vibration and scour of pipelines on a sandy bottom, an experimental investigation is conducted with a small scale model. A test model which can be testedin the flume is set up by taking into account the typical working conditions of the pipelines and by applying the similarity theory. The interactions between the shape of the scour hole and the behavior of the pipeline as well as the flow patterns of the current are detailed, and the interaction mechanism outlined.The effect of vibration of the pipeline on the development of dynamic scour at different stages is found out. The proposed experimental method and test results provide an effective means for design of marine pipelines against scouring.

  20. Interaction-Induced Characteristic Length in Strongly Many-Body Localized Systems

    CERN Document Server

    He, Rong-Qiang


    We propose a numerical method for explicitly constructing a complete set of local integrals of motion (LIOM) and definitely show the existence of LIOM for strongly many-body localized systems. The method starts with a complete set of maximally localized guessed LIOM, gradually deforms it into a complete set of true LIOM. By using this method we find that for strongly disordered and weakly interacting systems, there are two characteristic lengths in the LIOM. The first one is governed by disorder and is of Anderson-localization nature. The second one is induced by interaction but independent of the strength of interaction, showing a nonperturbative nature. We prove that the entanglement and correlation in any eigenstate extend not longer than twice the second length.

  1. Interaction of Salmonella enterica Serovar Typhimurium with Intestinal Organoids Derived from Human Induced Pluripotent Stem Cells. (United States)

    Forbester, Jessica L; Goulding, David; Vallier, Ludovic; Hannan, Nicholas; Hale, Christine; Pickard, Derek; Mukhopadhyay, Subhankar; Dougan, Gordon


    The intestinal mucosa forms the first line of defense against infections mediated by enteric pathogens such as salmonellae. Here we exploited intestinal "organoids" (iHOs) generated from human induced pluripotent stem cells (hIPSCs) to explore the interaction of Salmonella enterica serovar Typhimurium with iHOs. Imaging and RNA sequencing were used to analyze these interactions, and clear changes in transcriptional signatures were detected, including altered patterns of cytokine expression after the exposure of iHOs to bacteria. S. Typhimurium microinjected into the lumen of iHOs was able to invade the epithelial barrier, with many bacteria residing within Salmonella-containing vacuoles. An S. Typhimurium invA mutant defective in the Salmonella pathogenicity island 1 invasion apparatus was less capable of invading the iHO epithelium. Hence, we provide evidence that hIPSC-derived organoids are a promising model of the intestinal epithelium for assessing interactions with enteric pathogens.

  2. Study on Mach stems induced by interaction of planar shock waves on two intersecting wedges

    Institute of Scientific and Technical Information of China (English)

    Gaoxiang Xiang; Chun Wang; Honghui Teng; Yang Yang; Zonglin Jiang


    The properties of Mach stems in hypersonic corner flow induced by Mach interaction over 3D inter-secting wedges were studied theoretically and numerically. A new method called “spatial dimension reduction” was used to analyze theoretically the location and Mach num-ber behind Mach stems. By using this approach, the problem of 3D steady shock/shock interaction over 3D intersecting wedges was transformed into a 2D moving one on cross sec-tions, which can be solved by shock-polar theory and shock dynamics theory. The properties of Mach interaction over 3D intersecting wedges can be analyzed with the new method, including pressure, temperature, density in the vicinity of triple points, location, and Mach number behind Mach stems. Theoretical results were compared with numerical results, and good agreement was obtained. Also, the influence of Mach number and wedge angle on the properties of a 3D Mach stem was studied.

  3. Chemical and mechanical interactions of interstitials in V-5%Cr-5%Ti

    Energy Technology Data Exchange (ETDEWEB)

    DeVan, J.H.; DiStefano, J.R.; Hendricks, J.W. [Oak Ridge National Lab., TN (United States)] [and others


    A vanadium alloy structure with liquid lithium is the favored concept for an advanced breeding blanket for ITER. The objective of this task is to determine the kinetics of reactions of vanadium alloys with hydrogen and oxygen as a function of alloy composition and TMT. Gas-metal reaction studies of V-5Cr-5Ti were conducted to determine the kinetics of reactions with H{sub 2} and O{sub 2}, respectively, at 450-500{degree}C. Reaction rates were determined through wieght change measurements and chemical analyses, and effects on mechanical properties were evaluated by room temperature tensile tests.

  4. Syntaxin 1A interaction with the dopamine transporter promotes amphetamine-induced dopamine efflux. (United States)

    Binda, Francesca; Dipace, Concetta; Bowton, Erica; Robertson, Sabrina D; Lute, Brandon J; Fog, Jacob U; Zhang, Minjia; Sen, Namita; Colbran, Roger J; Gnegy, Margaret E; Gether, Ulrik; Javitch, Jonathan A; Erreger, Kevin; Galli, Aurelio


    The soluble N-ethylmaleimide-sensitive factor attachment protein receptor protein syntaxin 1A (SYN1A) interacts with and regulates the function of transmembrane proteins, including ion channels and neurotransmitter transporters. Here, we define the first 33 amino acids of the N terminus of the dopamine (DA) transporter (DAT) as the site of direct interaction with SYN1A. Amphetamine (AMPH) increases the association of SYN1A with human DAT (hDAT) in a heterologous expression system (hDAT cells) and with native DAT in murine striatal synaptosomes. Immunoprecipitation of DAT from the biotinylated fraction shows that the AMPH-induced increase in DAT/SYN1A association occurs at the plasma membrane. In a superfusion assay of DA efflux, cells overexpressing SYN1A exhibited significantly greater AMPH-induced DA release with respect to control cells. By combining the patch-clamp technique with amperometry, we measured DA release under voltage clamp. At -60 mV, a physiological resting potential, AMPH did not induce DA efflux in hDAT cells and DA neurons. In contrast, perfusion of exogenous SYN1A (3 microM) into the cell with the whole-cell pipette enabled AMPH-induced DA efflux at -60 mV in both hDAT cells and DA neurons. It has been shown recently that Ca2+/calmodulin-dependent protein kinase II (CaMKII) is activated by AMPH and regulates AMPH-induced DA efflux. Here, we show that AMPH-induced association between DAT and SYN1A requires CaMKII activity and that inhibition of CaMKII blocks the ability of exogenous SYN1A to promote DA efflux. These data suggest that AMPH activation of CaMKII supports DAT/SYN1A association, resulting in a mode of DAT capable of DA efflux.

  5. Novel quantitative methods for characterization of chemical induced functional alteration in developing neuronal cultures (United States)

    ABSTRACT BODY: Thousands of chemicals lack adequate testing for adverse effects on nervous system development, stimulating research into alternative methods to screen chemicals for potential developmental neurotoxicity. Microelectrode arrays (MEA) collect action potential spiking...

  6. A quantitative analysis of weak intermolecular interactions & quantum chemical calculations (DFT) of novel chalcone derivatives (United States)

    Chavda, Bhavin R.; Gandhi, Sahaj A.; Dubey, Rahul P.; Patel, Urmila H.; Barot, Vijay M.


    The novel chalcone derivatives have widespread applications in material science and medicinal industries. The density functional theory (DFT) is used to optimized the molecular structure of the three chalcone derivatives (M-I, II, III). The observed discrepancies between the theoretical and experimental (X-ray data) results attributed to different environments of the molecules, the experimental values are of the molecule in solid state there by subjected to the intermolecular forces, like non-bonded hydrogen bond interactions, where as isolated state in gas phase for theoretical studies. The lattice energy of all the molecules have been calculated using PIXELC module in Coulomb -London -Pauli (CLP) package and is partitioned into corresponding coulombic, polarization, dispersion and repulsion contributions. Lattice energy data confirm and strengthen the finding of the X-ray results that the weak but significant intermolecular interactions like C-H…O, Π- Π and C-H… Π plays an important role in the stabilization of crystal packing.

  7. Analysis of Protein–Protein Interactions in MCF-7 and MDA-MB-231 Cell Lines Using Phthalic Acid Chemical

    Directory of Open Access Journals (Sweden)

    Shih-Shin Liang


    Full Text Available Phthalates are a class of plasticizers that have been characterized as endocrine disrupters, and are associated with genital diseases, cardiotoxicity, hepatotoxicity, and nephrotoxicity in the GeneOntology gene/protein database. In this study, we synthesized phthalic acid chemical probes and demonstrated differing protein–protein interactions between MCF-7 cells and MDA-MB-231 breast cancer cell lines. Phthalic acid chemical probes were synthesized using silicon dioxide particle carriers, which were modified using the silanized linker 3-aminopropyl triethoxyslane (APTES. Incubation with cell lysates from breast cancer cell lines revealed interactions between phthalic acid and cellular proteins in MCF-7 and MDA-MB-231 cells. Subsequent proteomics analyses indicated 22 phthalic acid-binding proteins in both cell types, including heat shock cognate 71-kDa protein, ATP synthase subunit beta, and heat shock protein HSP 90-beta. In addition, 21 MCF-7-specific and 32 MDA-MB-231 specific phthalic acid-binding proteins were identified, including related proteasome proteins, heat shock 70-kDa protein, and NADPH dehydrogenase and ribosomal correlated proteins, ras-related proteins, and members of the heat shock protein family, respectively.

  8. Marrow-tumor interactions: the role of the bone marrow in controlling chemically induced tumors

    Energy Technology Data Exchange (ETDEWEB)

    Rosse, C


    This report summarizes work done to evaluate the role of the bone marrow in tumor growth regulation. Work done with the MCA tumor showed that several subclasses of mononuclear bone marrow cells (e.g. natural regulatory cell, NRC) play a major role in the regulation of tumor growth. Experiments with the spontaneous CE mammary carcinoma system illustrate that a rapid growth of certain neoplasms may be due to the fact that through some as yet undefined mechanism the tumor eliminates mononuclear cells in the bone marrow of the host and stops their production. (KRM)

  9. Decay accelerating factor (CD55 protects neuronal cells from chemical hypoxia-induced injury

    Directory of Open Access Journals (Sweden)

    Tsokos George C


    Full Text Available Abstract Background Activated complement system is known to mediate neuroinflammation and neurodegeneration following exposure to hypoxic-ischemic insults. Therefore, inhibition of the complement activation cascade may represent a potential therapeutic strategy for the management of ischemic brain injury. Decay-accelerating factor (DAF, also known as CD55 inhibits complement activation by suppressing the function of C3/C5 convertases, thereby limiting local generation or deposition of C3a/C5a and membrane attack complex (MAC or C5b-9 production. The present study investigates the ability of DAF to protect primary cultured neuronal cells subjected to sodium cyanide (NaCN-induced hypoxia from degeneration and apoptosis. Methods Cultured primary cortical neurons from embryonic Sprague-Dawley rats were assigned one of four groups: control, DAF treatment alone, hypoxic, or hypoxic treated with DAF. Hypoxic cultures were exposed to NaCN for 1 hour, rinsed, followed by 24 hour exposure to 200 ng/ml of recombinant human DAF in normal medium. Human DAF was used in the present study and it has been shown to effectively regulate complement activation in rats. Neuronal cell function, morphology and viability were investigated by measuring plateau depolarization potential, counting the number dendritic spines, and observing TUNEL and MTT assays. Complement C3, C3a, C3a receptor (R production, C3a-C3aR interaction and MAC formation were assessed along with the generation of activated caspase-9, activated caspase-3, and activated Src. Results When compared to controls, hypoxic cells had fewer dendritic spines, reduced plateau depolarization accompanied by increased apoptotic activity and accumulation of MAC, as well as up-regulation of C3, C3a and C3aR, enhancement of C3a-C3aR engagement, and elevated caspase and Src activity. Treatment of hypoxic cells with 200 ng/ml of recombinant human DAF resulted in attenuation of neuronal apoptosis and exerted

  10. Intermolecular Interactions in Crystalline Theobromine as Reflected in Electron Deformation Density and (13)C NMR Chemical Shift Tensors. (United States)

    Bouzková, Kateřina; Babinský, Martin; Novosadová, Lucie; Marek, Radek


    An understanding of the role of intermolecular interactions in crystal formation is essential to control the generation of diverse crystalline forms which is an important concern for pharmaceutical industry. Very recently, we reported a new approach to interpret the relationships between intermolecular hydrogen bonding, redistribution of electron density in the system, and NMR chemical shifts (Babinský et al. J. Phys. Chem. A, 2013, 117, 497). Here, we employ this approach to characterize a full set of crystal interactions in a sample of anhydrous theobromine as reflected in (13)C NMR chemical shift tensors (CSTs). The important intermolecular contacts are identified by comparing the DFT-calculated NMR CSTs for an isolated theobromine molecule and for clusters composed of several molecules as selected from the available X-ray diffraction data. Furthermore, electron deformation density (EDD) and shielding deformation density (SDD) in the proximity of the nuclei involved in the proposed interactions are calculated and visualized. In addition to the recently reported observations for hydrogen bonding, we focus here particularly on the stacking interactions. Although the principal relations between the EDD and CST for hydrogen bonding (HB) and stacking interactions are similar, the real-space consequences are rather different. Whereas the C-H···X hydrogen bonding influences predominantly and significantly the in-plane principal component of the (13)C CST perpendicular to the HB path and the C═O···H hydrogen bonding modulates both in-plane components of the carbonyl (13)C CST, the stacking modulates the out-of-plane electron density resulting in weak deshielding (2-8 ppm) of both in-plane principal components of the CST and weak shielding (∼ 5 ppm) of the out-of-plane component. The hydrogen-bonding and stacking interactions may add to or subtract from one another to produce total values observed experimentally. On the example of theobromine, we demonstrate

  11. Deciphering chemical interactions between Glycyrrhizae Radix and Coptidis Rhizoma by liquid chromatography with transformed multiple reaction monitoring mass spectrometry. (United States)

    Li, Zhenhao; Liu, Ting; Liao, Jie; Ai, Ni; Fan, Xiaohui; Cheng, Yiyu


    In this study, we propose an integrated strategy for the efficient identification and quantification of herbal constituents using liquid chromatography with mass spectrometry. First, liquid chromatography with quadrupole time-of-flight mass spectrometry was employed for the chemical profiling of herbs, where a targeted following nontargeted approach was developed to detect trace constituents by using structural correlations and extracted ion chromatograms. Next, ion pairs and parameters of MS(2) of quadrupole time-of-flight mass spectrometry were selected to design multiple reaction monitoring transitions for the identified compounds on liquid chromatography with triple quadrupole mass spectrometry. The relative concentration of each constituent was then calculated using a semiquantitative calibration curve. The proposed strategy was applied in a study of chemical interactions between Glycyrrhizae Radix and Coptidis Rhizoma. A total of 140 compounds were identified or tentatively characterized from the herbs, 132 of which were relatively quantified. The visualized quantitative results clearly showed codecoction produced significant constituent concentration variations especially for those with a low polarity. The case study also indicated that the present methodology could provide a reliable, accurate, and labor-saving solution for chemical studies of herbal medicines.

  12. Wrapping of a single bacterium with Functionalized - Chemically Modified Graphene (FCMG) sheets via highly specific protein-cell wall interaction (United States)

    Mohanty, Nihar; Berry, Vikas


    Graphene has recently generated a lot of interest due to its unique structural and electrical properties. It's micro-scale area and sub-nano-scale thickness coupled with ballistic electronic transport at room temperature, low Johnston noise and low charge scattering, have made it a gold mine for novel applications. Since its discovery in 2004, there have been a plethora of studies on characterizing its unique physical, chemical and electrical properties of graphene as well as on integrating it with various physical/chemical systems to utilize these properties. But there have been limited or no studies on the integration of graphene with living microorganisms or mammalian cells. Here we describe the novel wrapping of a single live bacterium (Bacillus cereus) with a chemically modified graphene sheet functionalized with the protein Concanavalin-A (Con-A) via the highly specific Con-A - Teichoic acid interaction. We are investigating the structural and the electrical properties of these novel bacteria-FCMG ensembles. Further, we are also interested in characterizing this wrapping process in detail by studying the kinetics and the mechanism of action of bacterial-wrapping via 3D modelling. This is a first step towards the live-bio-nano-integration of graphene which would open up avenues for applications as diverse as bio-batteries using the Geobacter to recombinant enzyme compartmentalization.

  13. Effect of n-Al2O3 on electrochemical nucleation and chemical binding interaction in nickel electrodeposition

    Institute of Scientific and Technical Information of China (English)

    TU Wei-yi; XU Bin-shi; DONG Shi-yun; JIANG Bin; DU Ling-zhong


    The electrochemical nucleation mechanism of nickel on the vitreous carbon electrode from n-Al2 Os/Ni composite brush plating system was investigated using potential step method. The interaction between nano-alumina and matrix metal was researched by X-ray photoelectron spectrometry. The results show that the nano-alumina leads to the increasing of the nuclei density, nucleation rate constant and crystal growth rate during nickel electrocrystallization. Nano-alumina is found to be beneficial for nucleation and growth of nickel. During the electrodeposition process, some nanoparticles are captured effectively on the growing metal surface. As the absorbed nickel atoms are diffusing on electrode surface, some of them arrive at the interface between the captured nano-alumina and the growing metal surface. The unsaturated bond of oxygen on nano-alumina surface can capture some of the absorbed nickel atoms and form nickel-oxygen chemical bond. The new nucleation and growth sites of nickel atoms appear at the interfaces between nanoparticles and metal growing surface. Nanoparticles are embedded gradually in the newly deposited nickel atoms, which leads to the formation of the composite coating. The results indicate that the nano-alumina takes part in the electrode reaction and the unsaturated chemical bond of oxygen on nanoparticle surface can combine with the absorbed nickel atoms by way of chemical bond.

  14. Multifunctional ultra-high vacuum apparatus for studies of the interactions of chemical warfare agents on complex surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Wilmsmeyer, Amanda R.; Morris, John R. [Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061 (United States); Gordon, Wesley O.; Mantooth, Brent A.; Lalain, Teri A. [Research and Technology Directorate, U.S. Army Edgewood Chemical Biological Center, Aberdeen Proving Ground, Maryland 21010 (United States); Davis, Erin Durke [OptiMetrics, Inc., Abingdon, Maryland 21009 (United States)


    A fundamental understanding of the surface chemistry of chemical warfare agents is needed to fully predict the interaction of these toxic molecules with militarily relevant materials, catalysts, and environmental surfaces. For example, rules for predicting the surface chemistry of agents can be applied to the creation of next generation decontaminants, reactive coatings, and protective materials for the warfighter. Here, we describe a multifunctional ultra-high vacuum instrument for conducting comprehensive studies of the adsorption, desorption, and surface chemistry of chemical warfare agents on model and militarily relevant surfaces. The system applies reflection-absorption infrared spectroscopy, x-ray photoelectron spectroscopy, and mass spectrometry to study adsorption and surface reactions of chemical warfare agents. Several novel components have been developed to address the unique safety and sample exposure challenges that accompany the research of these toxic, often very low vapor pressure, compounds. While results of vacuum-based surface science techniques may not necessarily translate directly to environmental processes, learning about the fundamental chemistry will begin to inform scientists about the critical aspects that impact real-world applications.

  15. Chemical interactions in complex matrices: Determination of polar impurities in biofuels and fuel contaminants in building materials (United States)

    Baglayeva, Ganna

    The solutions to several real-life analytical and physical chemistry problems, which involve chemical interactions in complex matrices are presented. The possible interferences due to the analyte-analyte and analyte-matrix chemical interactions were minimized on each step of the performed chemical analysis. Concrete and wood, as major construction materials, typically become contaminated with fuel oil hydrocarbons during their spillage. In the catastrophic scenarios (e.g., during floods), fuel oil mixes with water and then becomes entrained within the porous structure of wood or concrete. A strategy was proposed for the efficient extraction of fuel oil hydrocarbons from concrete to enable their monitoring. The impacts of sample aging and inundation with water on the extraction efficiency were investigated to elucidate the nature of analytematrix interactions. Two extraction methods, 4-days cold solvent extraction with shaking and 24-hours Soxhlet extraction with ethylacetate, methanol or acetonitrile yielded 95-100 % recovery of fuel oil hydrocarbons from concrete. A method of concrete remediation after contamination with fuel oil hydrocarbons using activated carbon as an adsorbent was developed. The 14 days remediation was able to achieve ca. 90 % of the contaminant removal even from aged water-submerged concrete samples. The degree of contamination can be qualitatively assessed using transport rates of the contaminants. Two models were developed, Fickian and empirical, to predict long-term transport behavior of fuel oil hydrocarbons under flood representative scenarios into wood. Various sorption parameters, including sorption rate, penetration degree and diffusion coefficients were obtained. The explanations to the observed three sorption phases are provided in terms of analyte-matrix interactions. The detailed simultaneous analysis of intermediate products of the cracking of triacylglycerol oils, namely monocarboxylic acids, triacyl-, diacyl- and

  16. Trans-generational radiation-induced chromosomal instability in the female enhances the action of chemical mutagens

    Energy Technology Data Exchange (ETDEWEB)

    Camats, Nuria [Institut de Biotecnologia i Biomedicina (IBB), Universitat Autonoma de Barcelona, 08193 Barcelona (Spain); Departament de Biologia Cel.lular, Fisiologia i Immunologia, Universitat Autonoma de Barcelona, 08193 Barcelona (Spain); Garcia, Francisca [Institut de Biotecnologia i Biomedicina (IBB), Universitat Autonoma de Barcelona, 08193 Barcelona (Spain); Parrilla, Juan Jose [Servicio de Ginecologia y Obstetricia, Hospital Universitario Virgen de la Arrixaca, 30120 El Palmar, Murcia (Spain); Calaf, Joaquim [Servei de Ginecologia i Obstetricia, Hospital Universitari de la Santa Creu i Sant Pau, 08025 Barcelona (Spain); Martin, Miguel [Departament de Pediatria, d' Obstetricia i Ginecologia i de Medicina Preventiva, Universitat Autonoma de Barcelona, 08193 Barcelona (Spain); Caldes, Montserrat Garcia [Institut de Biotecnologia i Biomedicina (IBB), Universitat Autonoma de Barcelona, 08193 Barcelona (Spain); Departament de Biologia Cel.lular, Fisiologia i Immunologia, Universitat Autonoma de Barcelona, 08193 Barcelona (Spain)], E-mail:


    Genomic instability can be produced by ionising radiation, so-called radiation-induced genomic instability, and chemical mutagens. Radiation-induced genomic instability occurs in both germinal and somatic cells and also in the offspring of irradiated individuals, and it is characterised by genetic changes including chromosomal rearrangements. The majority of studies of trans-generational, radiation-induced genomic instability have been described in the male germ line, whereas the authors who have chosen the female as a model are scarce. The aim of this work is to find out the radiation-induced effects in the foetal offspring of X-ray-treated female rats and, at the same time, the possible impact of this radiation-induced genomic instability on the action of a chemical mutagen. In order to achieve both goals, the quantity and quality of chromosomal damage were analysed. In order to detect trans-generational genomic instability, a total of 4806 metaphases from foetal tissues from the foetal offspring of X-irradiated female rats (5 Gy, acute dose) were analysed. The study's results showed that there is radiation-induced genomic instability: the number of aberrant metaphases and the breaks per total metaphases studied increased and were found to be statistically significant (p {<=} 0.05), with regard to the control group. In order to identify how this trans-generational, radiation-induced chromosomal instability could influence the chromosomal behaviour of the offspring of irradiated rat females in front of a chemical agent (aphidicolin), a total of 2481 metaphases were studied. The observed results showed that there is an enhancement of the action of the chemical agent: chromosomal breaks per aberrant metaphases show significant differences (p {<=} 0.05) in the X-ray- and aphidicolin-treated group as regards the aphidicolin-treated group. In conclusion, our findings indicate that there is trans-generational, radiation-induced chromosomal instability in the foetal

  17. Multi critical point structure for chiral phase transition induce by charge neutrality and vector interaction

    CERN Document Server

    Zhang, Zhao


    The combined effect of the repulsive vector interaction and the positive electric chemical potential on the chiral phase transition is investigated by considering neutral color superconductivity. Under the charge-neutrality constraint, the chiral condensate, diquark condensate and quark number densities are obtained in two-plus-one-flavor Nambu-Jona-Lasinio model with the so called Kobayashi-Maskawa-'t Hooft term. We demonstrate that multiple chiral critical-point structures always exist in the Nambu-Jona-Lasinio model within the self-consistent mean-field approximation, and that the number of chiral critical points can vary from zero to four, which is dependent on the magnitudes of vector interaction and the diquark coupling.

  18. Water/Rock Interactions and Changes in Chemical Composition During Zeolite Mineralization

    Institute of Scientific and Technical Information of China (English)

    张寿庭; 赵鹏大; 徐旃章; 郑明华


    Systematic analysis and comparative study of the chemical compositions of rocks and ores from the main types of zeolite deposits in the surroundings of the Songliao Basin have shown that the process of formation of zeolite from volcanic and pyroclastic rocks is generally characterized by the relative purification of SiO2, i.e., SiO2/A12O3 ratios tend to increase, al kali earth elements (CaO + MgO) and H2O are relatively enriched, and the alkali metals (K2O + Na2O) are depleted in their total amount. The alkali metals K and Na follow different rules of migration and enrichment during the formation of mordenite and clinoptilolite. In the pro cess of formation of mordenite more Na+ will be imported and K+ will be lost remarkably. On the contrary, in the process of formation clinoptilolite more K+ will be incorporated and Na+will become obviously depleted.

  19. The Ehrenfest force topology: a physically intuitive approach for analyzing chemical interactions. (United States)

    Maza, Julio R; Jenkins, Samantha; Kirk, Steven R; Anderson, James S M; Ayers, Paul W


    Modified ANO-RCC basis sets are used to determine twelve molecular graphs of the Ehrenfest force for H2, CH4, CH2O, CH3NO, C2H2, C2H4, C3H3NO, N4H4, H2O, (H2O)2, (H2O)4 and (H2O)6. The molecular graphs include all types of topological critical points and a mix of bonding types is chosen to include sigma-, π- and hydrogen-bonding. We then compare a wide range of point properties: charge density, trace of the Hessian, eigenvalues, ellipticity, stiffness, total local energy and the eigenvectors are calculated at the bond critical points (BCPs) and compared for the Ehrenfest, QTAIM and stress tensor schemes. QTAIM is found to be the only partitioning scheme that can differentiate between shared- and closed-shell chemical bond types. Only the results from the Ehrenfest force partitioning, however, are demonstrated to be physically intuitive. This is demonstrated for the water molecule, the water-dimer and the water clusters (H2O)4 and (H2O)6. In particular, both the stiffness and the trace of the Hessians of the appropriate quantities of the sigma-bond BCPs for the water clusters are found to depend on the quantum topology dimension of the molecular graph. The behavior of all the stress tensor point properties is found to be erratic. This is explained by the ambiguity in the theoretical definition of the stress tensor. As a complementary approach the Ehrenfest force provides a new indicator of the mixed chemical character of the hydrogen-bond BCP, which arises from the collinear donor sigma-bond donating a degree of covalent character to the hydrogen-bond. This indicator takes the form of the relative orientation of the shallowest direction of the Ehrenfest potential of the hydrogen-bond BCPs and the corresponding direction for the collinear sigma-bond BCP.

  20. Research on the Interaction of Hydrogen-Bond Acidic Polymer Sensitive Sensor Materials with Chemical Warfare Agents Simulants by Inverse Gas Chromatography

    Directory of Open Access Journals (Sweden)

    Liu Yang


    Full Text Available Hydrogen-bond acidic polymers are important high affinity materials sensitive to organophosphates in the chemical warfare agent sensor detection process. Interactions between the sensor sensitive materials and chemical warfare agent simulants were studied by inverse gas chromatography. Hydrogen bonded acidic polymers, i.e., BSP3, were prepared for micro-packed columns to examine the interaction. DMMP (a nerve gas simulant and 2-CEES (a blister agent simulant were used as probes. Chemical and physical parameters such as heats of absorption and Henry constants of the polymers to DMMP and 2-CEES were determined by inverse gas chromatography. Details concerning absorption performance are also discussed in this paper.

  1. Research on the interaction of hydrogen-bond acidic polymer sensitive sensor materials with chemical warfare agents simulants by inverse gas chromatography. (United States)

    Yang, Liu; Han, Qiang; Cao, Shuya; Huang, Feng; Qin, Molin; Guo, Chenghai; Ding, Mingyu


    Hydrogen-bond acidic polymers are important high affinity materials sensitive to organophosphates in the chemical warfare agent sensor detection process. Interactions between the sensor sensitive materials and chemical warfare agent simulants were studied by inverse gas chromatography. Hydrogen bonded acidic polymers, i.e., BSP3, were prepared for micro-packed columns to examine the interaction. DMMP (a nerve gas simulant) and 2-CEES (a blister agent simulant) were used as probes. Chemical and physical parameters such as heats of absorption and Henry constants of the polymers to DMMP and 2-CEES were determined by inverse gas chromatography. Details concerning absorption performance are also discussed in this paper.

  2. Cardenolides, induced responses, and interactions between above- and belowground herbivores of milkweed (Asclepias spp.). (United States)

    Rasmann, Sergio; Agrawal, Anurag A; Cook, Susan C; Erwin, Alexis C


    Theory has long predicted allocation patterns for plant defense against herbivory, but only recently have both above- and belowground plant defenses been considered simultaneously. Milkweeds in the genus Asclepias are a classic chemically defended clade of plants with toxic cardenolides (cardiac glycosides) and pressurized latex employed as anti-herbivore weapons. Here we combine a comparative approach to investigate broadscale patterns in allocation to root vs. shoot defenses across species with a species-specific experimental approach to identify the consequences of defense allocational shifts on a specialist herbivore. Our results show phylogenetic conservatism for inducibility of shoot cardenolides by an aboveground herbivore, with only four closely related tropical species showing significant induction; the eight temperate species examined were not inducible. Allocation to root and shoot cardenolides was positively correlated across species, and this relationship was maintained after accounting for phylogenetic nonindependence. In contrast to long-standing theoretical predictions, we found no evidence for a trade-off between constitutive and induced cardenolides; indeed the two were positively correlated across species in both roots and shoots. Finally, specialist root and shoot herbivores of common milkweed (A. syriaca) had opposing effects on latex production, and these effects had consequences for caterpillar growth consistent with latex providing resistance. Although cardenolides were not affected by our treatments, A. syriaca allocated 40% more cardenolides to shoots over roots. We conclude that constitutive and inducible defenses are not trading off across plant species, and shoots of Asclepias are more inducible than roots. Phylogenetic conservatism cannot explain the observed patterns of cardenolide levels across species, but inducibility per se was conserved in a tropical clade. Finally, given that above- and belowground herbivores can systemically

  3. LINGO-1 interacts with WNK1 to regulate nogo-induced inhibition of neurite extension. (United States)

    Zhang, Zhaohuan; Xu, Xiaohui; Zhang, Yong; Zhou, Jianfeng; Yu, Zhongwang; He, Cheng


    LINGO-1 is a component of the tripartite receptor complexes, which act as a convergent mediator of the intracellular signaling in response to myelin-associated inhibitors and lead to collapse of growth cone and inhibition of neurite extension. Although the function of LINGO-1 has been intensively studied, its downstream signaling remains elusive. In the present study, a novel interaction between LINGO-1 and a serine-threonine kinase WNK1 was identified by yeast two-hybrid screen. The interaction was further validated by fluorescence resonance energy transfer and co-immunoprecipitation, and this interaction was intensified by Nogo66 treatment. Morphological evidences showed that WNK1 and LINGO-1 were co-localized in cortical neurons. Furthermore, either suppressing WNK1 expression by RNA interference or overexpression of WNK1-(123-510) attenuated Nogo66-induced inhibition of neurite extension and inhibited the activation of RhoA. Moreover, WNK1 was identified to interact with Rho-GDI1, and this interaction was attenuated by Nogo66 treatment, further indicating its regulatory effect on RhoA activation. Taken together, our results suggest that WNK1 is a novel signaling molecule involved in regulation of LINGO-1 mediated inhibition of neurite extension.

  4. Comparison of two chemically-induced colitis-models in adult zebrafish, using optical projection tomography and novel transcriptional markers

    DEFF Research Database (Denmark)

    Haarder, Simon; Kania, Per Walter; Holm, Thomas


    of proinflammatory cytokines, acute-phase reactants and metalloprotease 9 in both chemical models, primarily after 72 hours. In comparison, transcription factors and cytokines associated with Th1 and Th17 (Crohn’s) and Th2 (ulcerative colitis) were mainly not affected in this acute setting. However, elevated...... zebrafish. In conclusion, a distinct acute inflammatory reaction was induced in both chemical models. Further, oxazolone and TNBS did not result in clear-cut Th2 and Th1/Th17 pathway signaling at this early timepoint, but the applied molecular tools may provide further insight to the IBD pathogenesis...

  5. Plant flavonol isorhamnetin attenuates chemically induced inflammatory bowel disease via a PXR-dependent pathway. (United States)

    Dou, Wei; Zhang, Jingjing; Li, Hao; Kortagere, Sandhya; Sun, Katherine; Ding, Lili; Ren, Gaiyan; Wang, Zhengtao; Mani, Sridhar


    Isorhamnetin is an O-methylated flavonol present in fruit and vegetables. We recently reported the identification of isorhamnetin as an activator of the human pregnane X receptor (PXR), a known target for abrogating inflammation in inflammatory bowel disease (IBD). The current study investigated the role of isorhamnetin as a putative mouse PXR activator in ameliorating chemically induced IBD. Using two different models (ulcerative colitis like and Crohn's disease like) of experimental IBD in mice, we demonstrated that isorhamnetin abrogated inflammation through inhibiting the activity of myeloperoxidase, the levels of TNF-α and IL-6, the mRNA expression of proinflammatory mediators (iNOS, ICAM-1, COX2, TNF-α, IL-2 and IL-6) and the phosphorylation of IκBα and NF-κB p65. PXR gene overexpression inhibited NF-κB luciferase activity, and the inhibition was potentiated by isorhamnetin treatment. PXR knockdown by siRNA demonstrated the necessity for PXR in isorhamnetin-mediated up-regulation of xenobiotic metabolism genes. Ligand pocket-filling mutants (S247W/C284W and S247W/C284W/S208W) of human PXR weakened the effect of isorhamnetin on PXR activation. Molecular docking studies and time-resolved fluorescence resonance energy transfer competitive binding assays confirmed the ligand (isorhamnetin)-binding affinity. These results clearly demonstrated the ameliorating effect of isorhamnetin on experimental IBD via PXR-mediated up-regulation of xenobiotic metabolism and down-regulation of NF-κB signaling. The novel findings may contribute to the effective utilization of isorhamnetin or its derivatives as a PXR ligand in the treatment of human IBD.

  6. Stress-induced chemical detection using flexible metal-organic frameworks.

    Energy Technology Data Exchange (ETDEWEB)

    Allendorf, Mark D.; Hesketh, Peter J. (Georgia Institute of Technology, Atlanta, GA); Gall, Kenneth A. (Georgia Institute of Technology, Atlanta, GA); Choudhury, A. (Georgia Institute of Technology, Atlanta, GA); Pikarsky, J. (Georgia Institute of Technology, Atlanta, GA); Andruszkiewicz, Leanne (Georgia Institute of Technology, Atlanta, GA); Houk, Ronald J. T.; Talin, Albert Alec (National Institute of Standards & Technology, Gaithersburg, MD)


    In this work we demonstrate the concept of stress-induced chemical detection using metal-organic frameworks (MOFs) by integrating a thin film of the MOF HKUST-1 with a microcantilever surface. The results show that the energy of molecular adsorption, which causes slight distortions in the MOF crystal structure, can be efficiently converted to mechanical energy to create a highly responsive, reversible, and selective sensor. This sensor responds to water, methanol, and ethanol vapors, but yields no response to either N{sub 2} or O{sub 2}. The magnitude of the signal, which is measured by a built-in piezoresistor, is correlated with the concentration and can be fitted to a Langmuir isotherm. Furthermore, we show that the hydration state of the MOF layer can be used to impart selectivity to CO{sub 2}. We also report the first use of surface-enhanced Raman spectroscopy to characterize the structure of a MOF film. We conclude that the synthetic versatility of these nanoporous materials holds great promise for creating recognition chemistries to enable selective detection of a wide range of analytes. A force field model is described that successfully predicts changes in MOF properties and the uptake of gases. This model is used to predict adsorption isotherms for a number of representative compounds, including explosives, nerve agents, volatile organic compounds, and polyaromatic hydrocarbons. The results show that, as a result of relatively large heats of adsorption (> 20 kcal mol{sup -1}) in most cases, we expect an onset of adsorption by MOF as low as 10{sup -6} kPa, suggesting the potential to detect compounds such as RDX at levels as low as 10 ppb at atmospheric pressure.

  7. Long-term simulation of large deformation, mechano-chemical fluid-structure interactions in ALE and fully Eulerian coordinates (United States)

    Frei, S.; Richter, T.; Wick, T.


    In this work, we develop numerical schemes for mechano-chemical fluid-structure interactions with long-term effects. We investigate a model of a growing solid interacting with an incompressible fluid. A typical example for such a situation is the formation and growth of plaque in blood vessels. This application includes two particular difficulties: First, growth may lead to very large deformations, up to full clogging of the fluid domain. We derive a simplified set of equations including a fluid-structure interaction system coupled to an ODE model for plaque growth in Arbitrary Lagrangian Eulerian (ALE) coordinates and in Eulerian coordinates. The latter novel technique is capable of handling very large deformations up to contact. The second difficulty stems from the different time scales: while the dynamics of the fluid demand to resolve a scale of seconds, growth typically takes place in a range of months. We propose a temporal two-scale approach using local small-scale problems to compute an effective wall stress that will enter a long-scale problem. Our proposed techniques are substantiated with several numerical tests that include comparisons of the Eulerian and ALE approaches as well as convergence studies.

  8. Thrombopoietin induces p-selectin expression on platelets and subsequent platelet/leukocyte interactions. (United States)

    Tibbles, Heather E; Navara, Christopher S; Hupke, Michael A; Vassilev, Alexei O; Uckun, Fatih M


    Ligation of thrombopoietin (TPO) to the platelet c-Mpl receptor induces numerous biochemical pathways in the absence of aggregation. Two forms of recombinant TPO are currently in clinical trials for the treatment of thrombocytopenia. This study focuses on the effects of the full-length recombinant human TPO (rhTPO) on platelets in a whole blood system. Platelet-leukocyte associations (PLAs) were visualized following rhTPO stimulation as CD42b/CD 45 double positive clusters by FACS analysis. Treatment of washed platelets with rhTPO induced granule release and expression of the leukocyte adhesion receptor P-selectin (CD 62P) in the absence of aggregation and calcium mobilization. RhTPO also induced platelet-leukocyte interactions in whole blood. Following stimulation, leukocytes were recruited by platelets through P-selectin in a calcium-dependent manner. rhTPO stimulates platelet-leukocyte associations in whole blood through expression of platelet P-selectin. To our knowledge, this is the first report that identifies TPO as a promoter of platelet-leukocyte interactions.

  9. Targeting proliferating cell nuclear antigen and its protein interactions induces apoptosis in multiple myeloma cells.

    Directory of Open Access Journals (Sweden)

    Rebekka Müller

    Full Text Available Multiple myeloma is a hematological cancer that is considered incurable despite advances in treatment strategy during the last decade. Therapies targeting single pathways are unlikely to succeed due to the heterogeneous nature of the malignancy. Proliferating cell nuclear antigen (PCNA is a multifunctional protein essential for DNA replication and repair that is often overexpressed in cancer cells. Many proteins involved in the cellular stress response interact with PCNA through the five amino acid sequence AlkB homologue 2 PCNA-interacting motif (APIM. Thus inhibiting PCNA's protein interactions may be a good strategy to target multiple pathways simultaneously. We initially found that overexpression of peptides containing the APIM sequence increases the sensitivity of cancer cells to contemporary therapeutics. Here we have designed a cell-penetrating APIM-containing peptide, ATX-101, that targets PCNA and show that it has anti-myeloma activity. We found that ATX-101 induced apoptosis in multiple myeloma cell lines and primary cancer cells, while bone marrow stromal cells and primary healthy lymphocytes were much less sensitive. ATX-101-induced apoptosis was caspase-dependent and cell cycle phase-independent. ATX-101 also increased multiple myeloma cells' sensitivity against melphalan, a DNA damaging agent commonly used for treatment of multiple myeloma. In a xenograft mouse model, ATX-101 was well tolerated and increased the anti-tumor activity of melphalan. Therefore, targeting PCNA by ATX-101 may be a novel strategy in multiple myeloma treatment.

  10. Frequency-induced changes in interlimb interactions: increasing manifestations of closed-loop control. (United States)

    de Boer, Betteco J; Peper, C Lieke E; Beek, Peter J


    In bimanual coordination, interactions between the limbs result in attraction to in-phase and antiphase coordination. Increasing movement frequency leads to decreasing stability of antiphase coordination, often resulting in a transition to the more stable in-phase pattern. It is unknown, however, how this frequency-induced loss of stability is engendered in terms of the interlimb interactions underwriting bimanual coordination. The present study was conducted to help resolve this issue. Using an established method (based on comparison of various unimanual and bimanual tasks involving both passive and active movements), three sources of interlimb interaction were dissociated: (1) integrated timing of feedforward signals, (2) afference-based correction of relative phase errors, and (3) phase entrainment by contralateral afference. Results indicated that phase entrainment strength remained unaffected by frequency and that the stabilizing effects of error correction and integrated timing decreased with increasing frequency. Their contributions, however, reflected an interesting interplay as frequency increased. For moderate frequencies coordinative stability was predominantly secured by integrated timing processes. However, at high frequencies, the stabilization of the antiphase pattern required combined contributions of both integrated timing and error correction. In sum, increasing frequency was found to induce a shift from predominantly open-loop control to more closed-loop control. The results may be accounted for by means of an internal forward model for sensorimotor integration in which the sensory signals are compared to values predicted on the basis of efference copies.

  11. Central interactions of aldosterone and angiotensin II in aldosterone- and angiotensin II-induced hypertension. (United States)

    Xue, Baojian; Beltz, Terry G; Yu, Yang; Guo, Fang; Gomez-Sanchez, Celso E; Hay, Meredith; Johnson, Alan Kim


    Many studies have implicated both angiotensin II (ANG II) and aldosterone (Aldo) in the pathogenesis of hypertension, the progression of renal injury, and cardiac remodeling after myocardial infarction. In several cases, ANG II and Aldo have been shown to have synergistic interactions in the periphery. In the present studies, we tested the hypothesis that ANG II and Aldo interact centrally in Aldo- and ANG II-induced hypertension in male rats. In rats with blood pressure (BP) and heart rate (HR) measured by DSI telemetry, intracerebroventricular (icv) infusions of the mineralocorticoid receptor (MR) antagonists spironolactone and RU28318 or the angiotensin type 1 receptor (AT1R) antagonist irbesartan significantly inhibited Aldo-induced hypertension. In ANG II-induced hypertension, icv infusion of RU28318 significantly reduced the increase in BP. Moreover, icv infusions of the reactive oxygen species (ROS) scavenger tempol or the NADPH oxidase inhibitor apocynin attenuated Aldo-induced hypertension. To confirm these effects of pharmacological antagonists, icv injections of either recombinant adeno-associated virus carrying siRNA silencers of AT1aR (AT1aR-siRNA) or MR (MR-siRNA) significantly attenuated the development of Aldo-induced hypertension. The immunohistochemical and Western blot analyses of AT1aR-siRNA- or MR-siRNA-injected rats showed a marked reduction in the expression of AT1R or MR in the paraventricular nucleus compared with scrambled siRNA rats. When animals from all studies underwent ganglionic blockade with hexamethonium, there was a smaller reduction in the fall of BP in animals receiving icv AT1R or MR antagonists. These results suggest that ANG II and Aldo interact in the brain in a mutually cooperative manner such that the functional integrity of both brain AT1R and MR are necessary for hypertension to be induced by either systemic ANG II or Aldo. The pressor effects produced by systemic ANG II or Aldo involve increased central ROS and

  12. Prediction of bioactive compound pathways using chemical interaction and structural information. (United States)

    Cheng, Shiwen; Zhu, Changming; Chu, Chen; Huang, Tao; Kong, Xiangyin; Zhu, Liu Cun


    The functional screening of compounds is an important topic in chemistry and biomedicine that can uncover the essential properties of compounds and provide information concerning their correct use. In this study, we investigated the bioactive compounds reported in Selleckchem, which were assigned to 22 pathways. A computational method was proposed to identify the pathways of the bioactive compounds. Unlike most existing methods that only consider compound structural information, the proposed method adopted both the structural and interaction information from the compounds. The total accuracy achieved by our method was 61.79% based on jackknife analysis of a dataset of 1,832 bioactive compounds. Its performance was quite good compared with that of other machine learning algorithms (with total accuracies less than 46%). Finally, some of the false positives obtained by the method were analyzed to investigate the likelihood of compounds being annotated to new pathways.

  13. Balance between physical and chemical interactions of second-row diatomic molecules with graphene sheet (United States)

    Rahali, Seyfeddine; Belhocine, Youghourta; Touzeau, Jeremy; Tangour, Bahoueddine; Maurel, François; Seydou, Mahamadou


    We present a computational investigation of adsorption on graphene concerning the second-row diatomic molecules (Li2, B2, C2, O2, N2 and F2). The adsorption energies and the nature of the interaction between guest molecules and graphene, in both periodic and non-periodic approaches, were evaluated using dispersion-corrected density functional theory calculations (DFT/PBE-D3). A periodic graphene model, used to tune the coverage, is compared with a cluster model in which the graphene sheet is represented by coronene. The results of both energetic and electronic state analyses reveal a variety of adsorption processes. While B2 and C2 adsorb in a bridge position in order to establish two covalent bonds with the surface, O2 and N2 are clearly physisorbed in positions parallel to the surface. Li2 and F2 show intermediate behavior, with strong physisorption accompanied by charge transfer.

  14. A study on chemical interactions between waste fluid, formation water, and host rock during deep well injection

    Energy Technology Data Exchange (ETDEWEB)

    Spycher, Nicolas; Larkin, Randy


    A new disposal well was drilled in the vicinity of an injection well that had been in operation for 12 years. The drilling activities provided an opportunity to assess the fate and transport of waste products injected in the nearby well, and the impact, if any, on the host geologic formation. The origin of the fluid collected while drilling the new well and the interaction between injected waste and the formation were investigated using analyses of formation waters, waste, and formation minerals, by applying traditional graphical methods and sophisticated numerical models. This approach can be used to solve a wide range of geochemical problems related to deep well injection of waste. Trilinear Piper diagrams, Stiff diagrams, and correlation plots show that the chemical characteristics of recovered fluid at the new well are similar to those of formation water. The concentrations of most major constituents in the fluid appear diluted when compared to formation water sampled at other locations. This could be explained by mixing with waste, which is less saline than formation water. However, the waste injected near the new well consists primarily of ammonia and sulfate, and these waste constituents are not found at concentrations elevated enough to suggest that significant mixing of formation water with waste has occurred. To determine whether chemical interactions between injected waste and formation could explain the chemistry of fluid recovered from the new well, we simulated the chemical reaction between waste, formation water, and the formation rock by numerical modeling. Initial modeling calculations were done using a multicomponent geochemical reaction-path model to simulate fresh waste reacting with the formation. A more complex simulation coupling flow, transport, and reaction was then run using a multicomponent geochemical reactive transport model. These numerical simulations were carried out to calculate porosity changes and evaluate chemical processes

  15. Interactions between Bacteria And Aspen Defense Chemicals at the Phyllosphere - Herbivore Interface. (United States)

    Mason, Charles J; Lowe-Power, Tiffany M; Rubert-Nason, Kennedy F; Lindroth, Richard L; Raffa, Kenneth F


    Plant- and insect-associated microorganisms encounter a diversity of allelochemicals, and require mechanisms for contending with these often deleterious and broadly-acting compounds. Trembling aspen, Populus tremuloides, contains two principal groups of defenses, phenolic glycosides (salicinoids) and condensed tannins, which differentially affect the folivorous gypsy moth, Lymantria dispar, and its gut symbionts. The bacteria genus Acinetobacter is frequently associated with both aspen foliage and gypsy moth consuming that tissue, and one isolate, Acinetobacter sp. R7-1, previously has been shown to metabolize phenolic glycosides. In this study, we aimed to characterize further interactions between this Acinetobacter isolate and aspen secondary metabolites. We assessed bacterial carbon utilization and growth in response to different concentrations of phenolic glycosides and condensed tannins. We also tested if enzyme inhibitors reduce bacterial growth and catabolism of phenolic glycosides. Acinetobacter sp. R7-1 utilized condensed tannins but not phenolic glycosides or glucose as carbon sources. Growth in nutrient-rich medium was increased by condensed tannins, but reduced by phenolic glycosides. Addition of the P450 enzyme inhibitor piperonyl butoxide increased the effects of phenolic glycosides on Acinetobacter sp. R7-1. In contrast, the esterase inhibitor S,S,S,-tributyl-phosphorotrithioate did not affect phenolic glycoside inhibition of bacterial growth. Degradation of phenolic glycosides by Acinetobacter sp. R7-1 appears to alleviate the cytotoxicity of these compounds, rather than provide an energy source. Our results further suggest this bacterium utilizes additional, complementary mechanisms to degrade antimicrobial phytochemicals. Collectively, these results provide insight into mechanisms by which microorganisms contend with their environment within the context of plant-herbivore interactions.

  16. Molecular Mechanism Underlying Pathogenesis of Lewisite-Induced Cutaneous Blistering and Inflammation: Chemical Chaperones as Potential Novel Antidotes. (United States)

    Li, Changzhao; Srivastava, Ritesh K; Weng, Zhiping; Croutch, Claire R; Agarwal, Anupam; Elmets, Craig A; Afaq, Farrukh; Athar, Mohammad


    Lewisite is a potent arsenic-based chemical warfare agent known to induce painful cutaneous inflammation and blistering. Only a few modestly effective antidotes have so far been described in the literature. However, the discovery of effective antidotes for lewisite was hampered by the paucity of the exact molecular mechanism underlying its cutaneous pathogenesis. We investigated the molecular mechanism underlying lewisite-induced cutaneous blistering and inflammation and describe its novel antidotes. On the basis of our initial screening, we used a highly sensitive murine model that recapitulates the known human pathogenesis of arsenicals-induced cutaneous inflammation and blistering. Topically administered lewisite induced potent acute inflammation and microvesication in the skin of Ptch1(+/-)/SKH-1 mice. Even at a very low dose, lewisite up-regulates unfolded protein response signaling, inflammatory response, and apoptosis. These cutaneous lesions were associated with production of reactive oxygen species and extensive apoptosis of the epidermal keratinocytes. We confirmed that activation of reactive oxygen species-dependent unfolded protein response signaling is the underlying molecular mechanism of skin damage. Similar alterations were noticed in lewisite-treated cultured human skin keratinocytes. We discovered that chemical chaperone 4-phenyl butyric acid and antioxidant N-acetylcysteine, which significantly attenuate lewisite-mediated skin injury, can serve as potent antidotes. These data reveal a novel molecular mechanism underlying the cutaneous pathogenesis of lewisite-induced lesions. We also identified novel potential therapeutic targets for lewisite-mediated cutaneous injury.

  17. Integrated system for production of neutronics and photonics calculational constants. Neutron-induced interactions: index of experimental data

    Energy Technology Data Exchange (ETDEWEB)

    MacGregor, M.H.; Cullen, D.E.; Howerton, R.J.; Perkins, S.T.


    Indexes to the neutron-induced interaction data in the Experimental Cross Section Information Library (ECSIL) as of July 4, 1976 are tabulated. The tabulation has two arrangements: isotope (ZA) order and reaction-number order.

  18. Synergistic Interaction between Metformin and Sulfonylureas on Diclofenac-Induced Antinociception Measured Using the Formalin Test in Rats

    Directory of Open Access Journals (Sweden)

    Mario I Ortiz


    Full Text Available BACKGROUND: There is evidence that biguanides and sulfonylureas block diclofenac-induced antinociception (DIA in rat models. However, little is known about the interaction between these hypoglycemics with respect to DIA.

  19. Physical, chemical, and thermal interactions in the Pleasant Bay Layered Gabbro-Diorite Intrusion, Maine (United States)

    Patwardhan, K.; Algeo, J.


    density differences together with field measurements of pipe radii and spacing. Rapid solidification of the gabbro along its lower contact accompanied by an increase in viscosity slowed down the ascent of the pipes and ultimately arrested them in their present state. Petrographic analyses of samples taken across the gabbro-diorite contacts and pipe-gabbro contacts indicate significant differences in the occurrence and abundance of hydrous phases, notably biotite and hornblende, between the chilled gabbro contacts and bulk of the gabbro, the underlying diorite, and the pipes. SEM-EDS analyses also reveal changes in mineral compositions within a few mm of the pipe-gabbro and gabbro-diorite contacts (e.g. drop in plagioclase An content in chilled gabbro surrounding pipes). These observations suggest transfer of water from the diorite and/or pipes into anhydrous gabbro as well as physical transfer of crystals across these boundaries. Quantifying the mineral and chemical differences along the pipe-gabbro and gabbro-diorite contacts in the context of the timescales of R-T instability and solidification reveal the in situ rates of physical and chemical exchange between these magmas. (Special thanks to Dr. Robert Wiebe for assistance with fieldwork, and to Dr. Chris Daniel for assistance with SEM analyses.)

  20. Use of detailed thermochemical databases to model chemical interactions in the Severe Accident codes

    Energy Technology Data Exchange (ETDEWEB)

    Barrachin, M. [IPSN/DRS, CEA Cadarache (France)


    For the prevention, mitigation and management of severe accidents, many problems related to core melt have to be solved: fuel degradation, melting and relocation, convection in the core melt(s), coolability of the core melt(s), fission product release, hydrogen production, behavior of the materials of the protective layers, ex-vessel spreading of the core melt(s).. To solve these problems such properties like thermal conductivity, heat capacity, density, viscosity, evaporation or sublimation of melts, the solidification behavior (solid/liquid fraction), the tendency to trap or to release the fission products, the stratification of melts notably metallic and oxide, must be known. However most of these properties are delicate to measure directly at high temperature and/or in the radio-active environment produced by the fission products. Therefore some of them must be derived by calculations from the physical-chemical description of the melt: number of phases, phase compositions, proportions of solids and liquids and their respective oxidation state, miscibility of the liquids, solubility of one phase in another, etc. This information is given by the phase diagrams of the materials in presence. Since more than ten years, IPSN has developed in collaboration with THERMODATA (Grenoble, France) a very detailed thermochemical database for the complex system U-O-Zr-Fe-Ni-La-Ba-Ru-Sr-Si-Mg-Ca-Al-(H-Ar). The direct coupling between the severe accident (SA) Codes and a thermochemical code with its database is not actually possible because of the computer time consuming and the size of the database. For this reason, most of the Severe Accident codes usually have a very simplified description for the phase diagrams which are not in agreement with the status of the art. In this presentation, alternative methodologies are detailed with their respective difficulties, the goal being to build an interface between a thermochemical database and a SA Code and to get a fast, accurate and

  1. Opioid and nonopioid interactions in two forms of stress-induced analgesia. (United States)

    Grisel, J E; Fleshner, M; Watkins, L R; Maier, S F


    Stressful environmental events activate endogenous mechanisms of pain inhibition. Under some circumstances the analgesia is blocked by naloxone/naltrexone ("opioid"), while under others it is not ("nonopioid"). The existence of these two categories of analgesia leads to the question of how they are related. In a collateral inhibition model proposed by Kirshgessner, Bodnar, and Pasternak (1982), opiate and nonopiate mechanisms were viewed as acting in a mutually inhibitory fashion. In the present experiments, rats were exposed to either of two environmental stressors that produce a nonopioid stress-induced analgesia (SIA) following injections of the opiate antagonist naltrexone or agonist morphine. In the presence of naltrexone, SIA produced by either cold water swim (CWS) or social defeat was enhanced. These same SIAs were found to attenuate the analgesic effect of morphine, demonstrating that an activation of opioid systems can inhibit nonopioid analgesias. These results support an inhibitory interaction of opioid and nonopioid mechanisms in some forms of stress-induced analgesia.

  2. Emergent spin electromagnetism induced by magnetization textures in the presence of spin-orbit interaction (invited)

    Energy Technology Data Exchange (ETDEWEB)

    Tatara, Gen, E-mail: [RIKEN Center for Emergent Matter Science (CEMS), 2-1 Hirosawa, Wako, Saitama 351-0198 Japan (Japan); Nakabayashi, Noriyuki [RIKEN Center for Emergent Matter Science (CEMS), 2-1 Hirosawa, Wako, Saitama 351-0198 Japan (Japan); Graduate School of Science and Engineering, Tokyo Metropolitan University, Hachioji, Tokyo 192-0397 Japan (Japan)


    Emergent electromagnetic field which couples to electron's spin in ferromagnetic metals is theoretically studied. Rashba spin-orbit interaction induces spin electromagnetic field which is in the linear order in gradient of magnetization texture. The Rashba-induced effective electric and magnetic fields satisfy in the absence of spin relaxation the Maxwell's equations as in the charge-based electromagnetism. When spin relaxation is taken into account besides spin dynamics, a monopole current emerges generating spin motive force via the Faraday's induction law. The monopole is expected to play an important role in spin-charge conversion and in the integration of spintronics into electronics.

  3. The relevance of chemical interactions with CYP17 enzyme activity: Assessment using a novel in vitro assay

    Energy Technology Data Exchange (ETDEWEB)

    Roelofs, Maarke J.E., E-mail: [Endocrine Toxicology Research Group, Institute for Risk Assessment Sciences (IRAS), Utrecht University, P.O. Box 80.177, NL-3508 TD Utrecht (Netherlands); Center for Health Protection, National Institute for Public Health and the Environment (RIVM), P.O. Box 1, 3720 BA Bilthoven (Netherlands); Piersma, Aldert H. [Endocrine Toxicology Research Group, Institute for Risk Assessment Sciences (IRAS), Utrecht University, P.O. Box 80.177, NL-3508 TD Utrecht (Netherlands); Center for Health Protection, National Institute for Public Health and the Environment (RIVM), P.O. Box 1, 3720 BA Bilthoven (Netherlands); Berg, Martin van den; Duursen, Majorie B.M. van [Endocrine Toxicology Research Group, Institute for Risk Assessment Sciences (IRAS), Utrecht University, P.O. Box 80.177, NL-3508 TD Utrecht (Netherlands)


    The steroidogenic cytochrome P450 17 (CYP17) enzyme produces dehydroepiandrosterone (DHEA), which is the most abundant circulating endogenous sex steroid precursor. DHEA plays a key role in e.g. sexual functioning and development. To date, no rapid screening assay for effects on CYP17 is available. In this study, a novel assay using porcine adrenal cortex microsomes (PACMs) was described. Effects of twenty-eight suggested endocrine disrupting compounds (EDCs) on CYP17 activity were compared with effects in the US EPA validated H295R (human adrenocorticocarcinoma cell line) steroidogenesis assay. In the PACM assay DHEA production was higher compared with the H295R assay (4.4 versus 2.2 nmol/h/mg protein). To determine the additional value of a CYP17 assay, all compounds were also tested for interaction with CYP19 (aromatase) using human placental microsomes (HPMs) and H295R cells. 62.5% of the compounds showed enzyme inhibition in at least one of the microsomal assays. Only the cAMP inducer forskolin induced CYP17 activity, while CYP19 was induced by four test compounds in the H295R assay. These effects remained unnoticed in the PACM and HPM assays. Diethylstilbestrol and tetrabromobisphenol A inhibited CYP17 but not CYP19 activity, indicating different mechanisms for the inhibition of these enzymes. From our results it becomes apparent that CYP17 can be a target for EDCs and that this interaction differs from interactions with CYP19. Our data strongly suggest that research attention should focus on validating a specific assay for CYP17 activity, such as the PACM assay, that can be included in the EDC screening battery. - Highlights: ► DHEA, produced by CYP17, plays a key role in sexual functioning and development. ► No rapid screening assay for effects on CYP17 is available yet. ► A novel assay using porcine adrenal cortex microsomes (PACMs) was described. ► Endocrine disrupting compounds (EDCs) targeting CYP17 interact differently with CYP19. ► A

  4. Systems toxicology of chemically induced liver and kidney injuries: histopathology-associated gene co-expression modules. (United States)

    Te, Jerez A; AbdulHameed, Mohamed Diwan M; Wallqvist, Anders


    Organ injuries caused by environmental chemical exposures or use of pharmaceutical drugs pose a serious health risk that may be difficult to assess because of a lack of non-invasive diagnostic tests. Mapping chemical injuries to organ-specific histopathology outcomes via biomarkers will provide a foundation for designing precise and robust diagnostic tests. We identified co-expressed genes (modules) specific to injury endpoints using the Open Toxicogenomics Project-Genomics Assisted Toxicity Evaluation System (TG-GATEs) - a toxicogenomics database containing organ-specific gene expression data matched to dose- and time-dependent chemical exposures and adverse histopathology assessments in Sprague-Dawley rats. We proposed a protocol for selecting gene modules associated with chemical-induced injuries that classify 11 liver and eight kidney histopathology endpoints based on dose-dependent activation of the identified modules. We showed that the activation of the modules for a particular chemical exposure condition, i.e., chemical-time-dose combination, correlated with the severity of histopathological damage in a dose-dependent manner. Furthermore, the modules could distinguish different types of injuries caused by chemical exposures as well as determine whether the injury module activation was specific to the tissue of origin (liver and kidney). The generated modules provide a link between toxic chemical exposures, different molecular initiating events among underlying molecular pathways and resultant organ damage. Published 2016. This article is a U.S. Government work and is in the public domain in the USA. Journal of Applied Toxicology published by John Wiley & Sons, Ltd.

  5. Spectral shift and dephasing of electromagnetically induced transparency in an interacting Rydberg gas (United States)

    Han, Jingshan; Vogt, Thibault; Li, Wenhui


    We perform spectroscopic measurements of electromagnetically induced transparency (EIT) in a strongly interacting Rydberg gas. We observe a significant spectral shift and attenuation of the transparency resonance due to the presence of interactions between Rydberg atoms. We characterize the attenuation as the result of an effective dephasing and show that the shift and the dephasing rate increase versus atomic density, probe Rabi frequency, and principal quantum number of Rydberg states. Moreover, we find that the spectral shift is reduced if the size of a Gaussian atomic cloud is increased and that the dephasing rate increases with the EIT pulse duration at large-parameter regimes. We simulate our experiment with a semianalytical model, which yields results in good agreement with our experimental data.

  6. Interaction with RXR is necessary for NPM-RAR-induced myeloid differentiation blockade. (United States)

    Rush, Elizabeth A; Pollock, Sheri L; Abecassis, Irina; Redner, Robert L


    The t(5;17)(q35;q21) APL variant results in expression of a fusion protein linking the N-terminus of nucleophosmin (NPM) to the C-terminus of the retinoic acid receptor alpha (RAR). We have previously shown that NPM-RAR is capable of binding to DNA either as a homodimer or heterodimer with RXR. To determine the biological significance of NPM-RAR/RXR interaction, we developed two mutants of NPM-RAR that showed markedly diminished ability to bind RXR. U937 subclones expressing the NPM-RAR mutants showed significantly less inhibition of vitamin D3/TGFbeta-induced differentiation, compared with NPM-RAR. These results support the hypothesis that RXR interaction is necessary for NPM-RAR-mediated myeloid maturation arrest.

  7. Rotavirus nonstructural protein 1 antagonizes innate immune response by interacting with retinoic acid inducible gene I

    Directory of Open Access Journals (Sweden)

    Qin Lan


    Full Text Available Abstract Background The nonstructural protein 1 (NSP1 of rotavirus has been reported to block interferon (IFN signaling by mediating proteasome-dependent degradation of IFN-regulatory factors (IRFs and (or the β-transducin repeat containing protein (β-TrCP. However, in addition to these targets, NSP1 may subvert innate immune responses via other mechanisms. Results The NSP1 of rotavirus OSU strain as well as the IRF3 binding domain truncated NSP1 of rotavirus SA11 strain are unable to degrade IRFs, but can still inhibit host IFN response, indicating that NSP1 may target alternative host factor(s other than IRFs. Overexpression of NSP1 can block IFN-β promoter activation induced by the retinoic acid inducible gene I (RIG-I, but does not inhibit IFN-β activation induced by the mitochondrial antiviral-signaling protein (MAVS, indicating that NSP1 may target RIG-I. Immunoprecipitation experiments show that NSP1 interacts with RIG-I independent of IRF3 binding domain. In addition, NSP1 induces down-regulation of RIG-I in a proteasome-independent way. Conclusions Our findings demonstrate that inhibition of RIG-I mediated type I IFN responses by NSP1 may contribute to the immune evasion of rotavirus.

  8. [Effect of mutations and modifications of amino acid residues on zinc-induced interaction of the metal-binding domain of β-amyloid with DNA]. (United States)

    Khmeleva, S A; Mezentsev, Y V; Kozin, S A; Mitkevich, V A; Medvedev, A E; Ivanov, A S; Bodoev, N V; Makarov, A A; Radko, S P


    Interaction of intranuclear β-amyloid with DNA is considered to be a plausible mechanism of Alzheimer's disease pathogenesis. The interaction of single- and double-stranded DNA with synthetic peptides was analyzed using surface plasmon resonance. The peptides represent the metal-binding domain of β-amyloid (amino acids 1-16) and its variants with chemical modifications and point substitutions of amino acid residues which are associated with enhanced neurotoxicity of β-amyloid in cell tests. It has been shown that the presence of zinc ions is necessary for the interaction of the peptides with DNA in solution. H6R substitution has remarkably reduced the ability of domain 1-16 to bind DNA. This is in accordance with the supposition that the coordination of a zinc ion by amino acid residues His6, Glu11, His13, and His14 of the β-amyloid metal-binding domain results in the occurrence of an anion-binding site responsible for the interaction of the domain with DNA. Zinc-induced dimerization and oligomerization of domain 1-16 associated with phosphorylation of Ser8 and the presence of unblocked amino- and carboxy-terminal groups have resulted in a decrease of peptide concentrations required for detection of the peptide-DNA interaction. The presence of multiple anion-binding sites on the dimers and oligomers is responsible for the enhancement of the peptide-DNA interaction. A substitution of the negatively charged residue Asp7 for the neutral residue Asn in close proximity to the anion-binding site of the domain 1-16 of Aβ facilitates the electrostatic interaction between this site and phosphates of a polynucleotide chain, which enhances zinc-induced binding to DNA.

  9. Spectral shift and dephasing of electromagnetically induced transparency in an interacting Rydberg gas

    CERN Document Server

    Han, Jingshan; Li, Wenhui


    We perform spectroscopic measurements of electromagnetically induced transparency (EIT) in a strongly interacting Rydberg gas, and observe a significant spectral shift of the transparency from the single-atom EIT resonance as well as a spectral dephasing of the same order. We characterize the shift and dephasing as a function of atomic density, probe Rabi frequency, and principal quantum number of Rydberg states, and demonstrate that the observed spectral shift and dephasing are reduced if the size of a Gaussian atomic cloud is increased. We simulate our experiment with a semi-analytical model, which gives results in good agreement with our experimental data.

  10. Resonance in Interacting Induced-Dipole Polarizing Force Fields: Application to Force-Field Derivatives

    Directory of Open Access Journals (Sweden)

    Francisco Torrens


    Full Text Available The Silberstein model of the molecular polarizability of diatomic molecules, generalized by Applequist et al. for polyatomic molecules, is analyzed. The atoms are regarded as isotropically polarizable points located at their nuclei, interacting via the fields of their induced dipoles. The use of additive values for atom polarizabilities gives poor results, in some cases leading to artificial predictions of absorption bands. The molecular polarizability of methane and its derivative are computed. The agreement with experimental mean molecular polarizabilities is within 1–5%. A hypothesis is indispensable for a suitable representation of polarizability derivative.

  11. Electron emission induced by resonant coherent ion-surface interaction at grazing incidence

    Energy Technology Data Exchange (ETDEWEB)

    Garcia de Abajo, F.J. (Departamento de Ciencias de la Computacion e Inteligencia Artificial, Facultad de Informatica, Universidad del Pais Vasco, Apartado 649, 20080 San Sebastian (Spain)); Ponce, V.H. (Centro Atomico Bariloche, Comision Nacional de Energia Atomica, 8400 San Carlos de Bariloche, Rio Negro (Argentina)); Echenique, P.M. (Departamento de Fisica de Materiales, Facultad de Quimica, Universidad del Pais Vasco, Apartado 1072, 20080 San Sebastian (Spain))


    A new spectroscopy based on the resonant coherently induced electron loss to the continuum in ion-surface scattering under grazing incidence is proposed. A series of peaks, corresponding to the energy differences determined by the resonant interaction with the rows of atoms in the surface, is predicted to appear in the energy distribution of electrons emitted from electronic states bound to the probe. Calculations for MeV He{sup +} ions scattered at a W(001) surface along the {l angle}100{r angle} direction with a glancing angle of 0--2 mrad show a total yield close to 1.

  12. EPR statistical mixture of correlated states with fractional brownian process induced by third party interaction

    CERN Document Server

    Tamburini, F; Bianchini, A


    A time-correlated EPR pairs protocol is analized, based on detection of fractal correlated signals into a statistical mixture of EPR correlated pairs: an approximated alpha-Fractional Brownian Motion (FBM) is induced on the group of EPR pairs (e.g. by sender-third party eavesdropper-like interactions as in Ekert quantum cryptography), to be detected by the receiver using a non - orthogonal wavelet filter, able to characterize the FBM from a noisy enviroment by formalizing a nonlinear optimization problem for the FBM alpha-characteristic parameter extimation.

  13. Doping-Induced Spectral Weight Transfer with d-p Interaction

    Institute of Scientific and Technical Information of China (English)

    曹天德; 李传起; 赵德林; 程国生; 郭胜利


    The doping-induced spectral weight transfer is studied by using the d-p model and considering spatial fluctuations in the high-Tc cuprates. The results led by the Cu-O interaction are found as follows: (i) the energy levels are grown inside the charge-transfer gap, (ii) the spectral weight is decreased below EF, and (iii) the d holes at Cu-sites in CuO2 planes are delocalized with hole doping. Both metal-insulator transition and electrons of two states are also discussed.

  14. X-ray spectra induced in highly charged 40Arq+ interacting with Au surface

    Institute of Scientific and Technical Information of China (English)


    By use of optical spectrum technology, the spectra of X-ray induced by highly charged 40Arq+ ions interacting with Au surface have been studied. The results show that the argon Kα X-ray were emitted from the hollow atoms formed below the surface. There is a process of multi-electron exciting in neutralization of the Ar16+ion, with electronic configuration 1s2 in its ground state below the solid surface. The yield of the projectile Kα X-ray is related to its initial electronic configuration, and the yield of the target X-ray is related to the projectile kinetic energy.

  15. Pharmacogenetic predictor of extrapyramidal symptoms induced by antipsychotics: multilocus interaction in the mTOR pathway. (United States)

    Mas, S; Gassó, P; Ritter, M A; Malagelada, C; Bernardo, M; Lafuente, A


    Antipsychotic (AP) treatment-emergent extrapyramidal symptoms (EPS) are acute adverse reactions of APs. The aim of the present study is to analyze gene-gene interactions in nine genes related to the mTOR pathway, in order to develop genetic predictors of the appearance of EPS. 243 subjects (78 presenting EPS: 165 not) from three cohorts participated in the present study: Cohort 1, patients treated with risperidone, (n=114); Cohort 2, patients treated with APs other than risperidone (n=102); Cohort 3, AP-naïve patients with first-episode psychosis treated with risperidone, paliperidone or amisulpride, n=27. We analyzed gene-gene interactions by multifactor dimensionality reduction assay (MDR). In Cohort 1, we identified a four-way interaction, including the rs1130214 (AKT1), rs456998 (FCHSD1), rs7211818 (Raptor) and rs1053639 (DDIT4), that correctly predicted 97 of the 114 patients (85% accuracy). We validated the predictive power of the four-way interaction in Cohort 2 and in Cohort 3 with 86% and 88% accuracy respectively. We develop and validate a powerful pharmacogenetic predictor of AP-induced EPS. For the first time, the mTOR pathway has been related to EPS susceptibility and AP response. However, validation in larger and independent populations will be necessary for optimal generalization.

  16. Pitch glide effect induced by a nonlinear string-barrier interaction (United States)

    Kartofelev, Dmitri; Stulov, Anatoli; Välimäki, Vesa


    Interactions of a vibrating string with its supports and other spatially distributed barriers play a significant role in the physics of many stringed musical instruments. It is well known that the tone of the string vibrations is determined by the string supports, and that the boundary conditions of the string termination may cause a short-lasting initial fundamental frequency shifting. Generally, this phenomenon is associated with the nonlinear modulation of the stiff string tension. The aim of this paper is to study the initial frequency glide phenomenon that is induced only by the string-barrier interaction, apart from other possible physical causes, and without the interfering effects of dissipation and dispersion. From a numerical simulation perspective, this highly nonlinear problem may present various difficulties, not the least of which is the risk of numerical instability. We propose a numerically stable and a purely kinematic model of the string-barrier interaction, which is based on the travelling wave solution of the ideal string vibration. The model is capable of reproducing the motion of the vibrating string exhibiting the initial fundamental frequency glide, which is caused solely by the complex nonlinear interaction of the string with its termination. The results presented in this paper can expand our knowledge and understanding of the timbre evolution and the physical principles of sound generation of numerous stringed instruments, such as lutes called the tambura, sitar and biwa.

  17. Interactions and chemical transformations of coronene inside and outside carbon nanotubes. (United States)

    Botka, Bea; Füstös, Melinda E; Tóháti, Hajnalka M; Németh, Katalin; Klupp, Gyöngyi; Szekrényes, Zsolt; Kocsis, Dorina; Utczás, Margita; Székely, Edit; Váczi, Tamás; Tarczay, György; Hackl, Rudi; Chamberlain, Thomas W; Khlobystov, Andrei N; Kamarás, Katalin


    By exposing flat and curved carbon surfaces to coronene, a variety of van der Waals hybrid heterostructures are prepared, including coronene encapsulated in carbon nanotubes, and coronene and dicoronylene adsorbed on nanotubes or graphite via π-π interactions. The structure of the final product is determined by the temperature of the experiment and the curvature of the carbon surface. While at temperatures below and close to the sublimation point of coronene, nanotubes with suitable diameters are filled with single coronene molecules, at higher temperatures additional dimerization and oligomerization of coronene occurs on the surface of carbon nanotubes. The fact that dicoronylene and possible higher oligomers are formed at lower temperatures than expected for vapor-phase polymerization indicates the active role of the carbon surface used primarily as template. Removal of adsorbed species from the nanotube surface is of utmost importance for reliable characterization of encapsulated molecules: it is demonstrated that the green fluorescence attributed previously to encapsulated coronene is instead caused by dicoronylene adsorbed on the surface which can be solubilized and removed using surfactants. After removing most of the adsorbed layer, a combination of Raman spectroscopy and transmission electron microscopy was employed to follow the transformation dynamics of coronene molecules inside nanotubes.

  18. Mechano-chemical Interactions in Cardiac Sarcomere Contraction: A Computational Modeling Study (United States)

    Lumens, Joost; Arts, Theo; Delhaas, Tammo


    We developed a model of cardiac sarcomere contraction to study the calcium-tension relationship in cardiac muscle. Calcium mediates cardiac contraction through its interactions with troponin (Tn) and subsequently tropomyosin molecules. Experimental studies have shown that a slight increase in intracellular calcium concentration leads to a rapid increase in sarcomeric tension. Though it is widely accepted that the rapid increase is not possible without the concept of cooperativity, the mechanism is debated. We use the hypothesis that there exists a base level of cooperativity intrinsic to the thin filament that is boosted by mechanical tension, i.e. a high level of mechanical tension in the thin filament impedes the unbinding of calcium from Tn. To test these hypotheses, we developed a computational model in which a set of three parameters and inputs of calcium concentration and sarcomere length result in output tension. Tension as simulated appeared in good agreement with experimentally measured tension. Our results support the hypothesis that high tension in the thin filament impedes Tn deactivation by increasing the energy required to detach calcium from the Tn. Given this hypothesis, the model predicted that the areas with highest tension, i.e. closest to the Z-disk end of the single overlap region, show the largest concentration of active Tn’s. PMID:27716775

  19. Zinc phthalocyanine thin film and chemical analyte interaction studies by density functional theory and vibrational techniques. (United States)

    Saini, G S S; Singh, Sukhwinder; Kaur, Sarvpreet; Kumar, Ranjan; Sathe, Vasant; Tripathi, S K


    Thin films of zinc phthalocyanine have been deposited on KBr and glass substrates by the thermal evaporation method and characterized by the x-ray diffraction, optical, infrared and Raman techniques. The observed x-ray diffraction and infrared absorption spectra of as-deposited thin films suggest the presence of an α crystalline phase. Infrared and Raman spectra of thin films after exposure to vapours of ammonia and methanol have also been recorded. Shifts in the position of some IR and Raman bands in the spectra of exposed films have been observed. Some bands also show changes in their intensity on exposure. Increased charge on the phthalocyanine ring and out-of-plane distortion of the core due to interaction between zinc phthalocyanine and vapour molecules involving the fifth coordination site of the central metal ion may be responsible for the band shifts. Changes in the intensity of bands are interpreted in terms of the lowering of molecular symmetry from D(4h) to C(4v) due to doming of the core. Molecular parameters and Mulliken atomic charges of zinc phthalocyanine and its complexes with methanol and ammonia have been calculated from density functional theory. The binding energy of the complexes have also been calculated. Calculated values of the energy for different complexes suggest that axially coordinated vapour molecules form the most stable complex. Calculated Mulliken atomic charges show net charge transfer from vapour molecules to the phthalocyanine ring for the most stable complex.

  20. Plasma-enhanced chemical vapor deposition of ortho-carborane: structural insights and interaction with Cu overlayers. (United States)

    James, Robinson; Pasquale, Frank L; Kelber, Jeffry A


    X-ray and ultraviolet photoelectron spectroscopy (XPS, UPS) are used to investigate the chemical and electronic structure of boron carbide films deposited from ortho-carborane precursors using plasma-enhanced chemical vapor deposition (PECVD), and the reactivity of PECVD films toward sputter-deposited Cu overlayers. The XPS data provide clear evidence of enhanced ortho-carborane reactivity with the substrate, and of extra-icosahedral boron and carbon species; these results differ from results for films formed by condensation and electron beam induced cross-linking of ortho-carborane (EBIC films). The UPS data show that the valence band maximum for PECVD films is ∼1.5 eV closer to the Fermi level than for EBIC films. The XPS data also indicate that PECVD films are resistant to thermally-stimulated diffusion of Cu at temperatures up to 1000 K in UHV, in direct contrast to recently reported results, but important for applications in neutron detection and in microelectronics.

  1. Ocean-atmosphere interactions in the emergence of complexity in simple chemical systems. (United States)

    Griffith, Elizabeth C; Tuck, Adrian F; Vaida, Veronica


    elimination of water. The fluctuating exposure of the large, recycling aerosol populations to radiation, pressure, temperature, and humidity over geological time allows complexity to emerge from simple molecular precursors. We propose an approach that connects chemical statistical thermodynamics and the macroscopic world of the planetary ocean and atmosphere.

  2. Interaction of carbon nanotubes and diamonds under hot-filament chemical vapor deposition conditions (United States)

    Shankar, Nagraj

    A composite of CNTs and diamond can be expected to have unique mechanical, electrical and thermal properties due to the synergetic combination of the excellent properties of these two allotropes of carbon. The composite may find applications in various fields that require a combination of good mechanical, thermal, electrical and optical properties such as, wear-resistant coatings, thermal management of integrated chips (ICs), and field emission devices. This research is devoted to the experimental studies of phase stability of diamond and CNTs under chemical vapor deposition conditions to investigate the possibility of combining these materials to produce a hybrid composite. Growth of the hybrid material is investigated by starting with a pre-existing film of CNTs and subsequently growing diamond on it. The diamond growth phase space is systematically scanned to determine optimal conditions where diamond nucleates on the CNT without destroying it. Various techniques including SEM, TEM, and Micro Raman spectroscopy are used to characterize the hybrid material. A selective window where the diamond directly nucleates on the CNT without destroying the underlying CNT network is identified. Based on the material characterization, a growth mechanism based on etching of CNT at the defective sites to produce sp3 dangling bonds onto which diamond nucleates is proposed. Though a hybrid material is synthesized, the nucleation density of diamond on the CNTs is low and highly non-homogenous. Improvements to the CNT dispersion in the hybrid material are investigated in order to produce a homogenous material with predictable CNT loading fractions and to probe the low nucleation density of diamond on the CNT. The effect of several dispersion techniques and solvents on CNT surface homogeneity is studied using SEM, and a novel, vacuum drying based approach using CNT/dichlorobenzene dispersions is suggested. SEM and Raman analysis of the early stage nucleation are used to develop a

  3. Interaction of Tryptophane and Phenylalanine with Cadmium and Molybdenum Ferrocyanides and Its Implications in Chemical Evolution and Origins of Life. (United States)

    Tewari, Brij


    Insoluble metal hexacyanoferrate(II) complexes could have concentrated biomonomers from dilute prebiotic soup during course of chemical evolution and origin of life or primitive earth. In the light of above hypothesis, adsorption of tryptophane and phenylalanine was studied on cadmium and molybdenum ferrocyanides at neutral pH (7.0 ± 0.01) and at a temperature of 30 ± 1º C. Interaction of amino acids with metal ferrocyanides are found to be maximum at neutral pH. Neutral pH is chosen for the adsorption studies because most of the reactions in biological systems taken place at neutral pH range. Adsorption trend follow Langmuir isotherm model. The Langmuir constants b and Qo were calculated at neutral pH, tryptophane was found to more adsorbed than phenylalanine on both metal ferrocyanides studied. Molybdenum ferrocyanides studied. Molybdenum ferrocyanides was found to have more uptake capacity for both adsorbates than cadmium ferrocyanides. The present study suggests that metal ferrocyanides might have played a role in the stabilization of biomolecules through their surface activity during course of chemical solution and origins of life on primitive earth.

  4. Chemically-induced oxidative stress increases the vulnerability of PC12 cells to rotenone-induced toxicity

    NARCIS (Netherlands)

    de Groot, Martje W G D M; Westerink, Remco H S


    In vitro models, including the widely used PC12 cell line, can increase insight into cellular and molecular mechanisms underlying neurodegenerative processes. An important determinant for the vulnerability of cells for chemical insults may be the endogenous level of oxidative stress. To test this hy

  5. X-ray induced chemical reaction revealed by in-situ X-ray diffraction and scanning X-ray microscopy in 15 nm resolution (Conference Presentation) (United States)

    Ge, Mingyuan; Liu, Wenjun; Bock, David; De Andrade, Vincent; Yan, Hanfei; Huang, Xiaojing; Marschilok, Amy; Takeuchi, Esther; Xin, Huolin; Chu, Yong S.


    The detection sensitivity of synchrotron-based X-ray techniques has been largely improved due to the ever increasing source brightness, which have significantly advanced ex-situ and in-situ research for energy materials, such as lithium-ion batteries. However, the strong beam-matter interaction arisen from the high beam flux can significantly modify the material structure. The parasitic beam-induced effect inevitably interferes with the intrinsic material property, which brings difficulties in interpreting experimental results, and therefore requires comprehensive evaluation. Here we present a quantitative in-situ study of the beam-effect on one electrode material Ag2VO2PO4 using four different X-ray probes with different radiation dose rate. The material system we reported exhibits interesting and reversible radiation-induced thermal and chemical reactions, which was further evaluated under electron microscopy to illustrate the underlying mechanism. The work we presented here will provide a guideline in using synchrotron X-rays to distinguish the materials' intrinsic behavior from extrinsic structure changed induced by X-rays, especially in the case of in-situ and operando study where the materials are under external field of either temperature or electric field.

  6. Characterization of chemical-induced sterile inflammation in vitro: application of the model compound ketoconazole in a human hepatic co-culture system. (United States)

    Wewering, Franziska; Jouy, Florent; Wissenbach, Dirk K; Gebauer, Scarlett; Blüher, Matthias; Gebhardt, Rolf; Pirow, Ralph; von Bergen, Martin; Kalkhof, Stefan; Luch, Andreas; Zellmer, Sebastian


    Liver injury as a result of a sterile inflammation is closely linked to the activation of immune cells, including macrophages, by damaged hepatocytes. This interaction between immune cells and hepatocytes is as yet not considered in any of the in vitro test systems applied during the generation of new drugs. Here, we established and characterized a novel in vitro co-culture model with two human cell lines, HepG2 and differentiated THP-1. Ketoconazole, an antifungal drug known for its hepatotoxicity, was used as a model compound in the testing of the co-culture. Single cultures of HepG2 and THP-1 cells were studied as controls. Different metabolism patterns of ketoconazole were observed for the single and co-culture incubations as well as for the different cell types. The main metabolite N-deacetyl ketoconazole was found in cell pellets, but not in supernatants of cell cultures. Global proteome analysis showed that the NRF2-mediated stress response and the CXCL8 (IL-8) pathway were induced by ketoconazole treatment under co-culture conditions. The upregulation and ketoconazole-induced secretion of several pro-inflammatory cytokines, including CXCL8, TNF-α and CCL3, was observed in the co-culture system only, but not in single cell cultures. Taking together, we provide evidence that the co-culture model applied might be suitable to serve as tool for the prediction of chemical-induced sterile inflammation in liver tissue in vivo.

  7. Slit2 promotes tumor growth and invasion in chemically induced skin carcinogenesis. (United States)

    Qi, Cuiling; Lan, Haimei; Ye, Jie; Li, Weidong; Wei, Ping; Yang, Yang; Guo, Simei; Lan, Tian; Li, Jiangchao; Zhang, Qianqian; He, Xiaodong; Wang, Lijing


    Slit, a neuronal guidance cue, binds to Roundabout (Robo) receptors to modulate neuronal, leukocytic, and endothelial migration. Slit has been reported to have an important effect on tumor growth and metastasis. In the current study, we evaluated the role of Slit2 in skin tumor growth and invasion in mice using a two-step chemical carcinogenesis protocol. We found that Slit2 expression correlated with the loss of basement membrane in the samples of human skin squamous cell carcinoma at different stages of disease progression. Slit2-Tg mice developed significantly more skin tumors than wild-type mice. Furthermore, the skin tumors that occurred in Slit2-Tg mice were significantly larger than those in the wild-type mice 10 weeks after 7,12-dimethylbenz[a]anthracene initiation until the end of the experiment. We also found that pathological development of the wild-type mice was delayed compared with that of Slit2-Tg mice. To further investigate the mechanism of increasing tumors in Slit2-Tg mice, we analyzed the expression of 5-bromo-2'-deoxyuridine (BrdU) in mouse skin lesions and found that the number of BrdU-positive cells and microvessel density in skin lesions were significantly higher in Slit2-Tg mice than in wild-type mice. Histological staining of PAS and type IV collagen and the colocalization of Slit2 and type IV collagen demonstrated varying degrees of loss of the basement membrane in the skin lesions from Slit2-Tg mice that were at the stage of carcinoma in situ. However, the basement membrane was well defined in the wild-type mice. In addition, MMP2, but not MMP9, was upregulated in the skin tissue of Slit2-Tg mice. Interruption of Slit2-Robo1 signaling by the antibody R5 significantly repressed the invasive capability of the squamous cell carcinoma cell line A431. Taken together, our findings reveal that Slit2 promotes DMBA/TPA-induced skin tumorigenesis by increasing cell proliferation, microvessel density, and invasive behavior of cutaneous squamous

  8. B-lymphocytes as key players in chemical-induced asthma.

    Directory of Open Access Journals (Sweden)

    Vanessa De Vooght

    Full Text Available T-lymphocytes and B-lymphocytes are key players in allergic asthma, with B-lymphocytes producing antigen-specific immunoglobulins E (IgE. We used a mouse model of chemical-induced asthma and transferred B-lymphocytes from sensitized animals into naïve wild type mice, B-lymphocyte knock-out (B-KO mice or severe combined immunodeficiency (SCID mice. On days 1 and 8, BALB/c mice were dermally sensitized with 0.3% toluene diisocyanate (TDI (20 µl/ear. On day 15, mice were euthanized and the auricular lymph nodes isolated. B-lymphocytes (CD19(+ were separated from the whole cell suspension and 175,000 cells were injected in the tail vein of naïve wild type, B-KO or SCID mice. Three days later, the mice received a single oropharyngeal challenge with 0.01% TDI (20 µl or vehicle (acetone/olive oil (AOO (controls. Airway reactivity to methacholine and total and differential cell counts in the bronchoalveolar lavage (BAL fluid were measured 24 hours after challenge. B-lymphocytes of AOO or TDI-sensitized mice were characterized for the expression of surface markers and production of cytokines. We found that transfer of B-cells obtained from mice dermally sensitized to toluene diisocyanate (TDI into naïve wild type mice, B-KO mice or SCID mice led, within three days, to an acute asthma-like phenotype after an airway challenge with TDI. This response was specific and independent of IgE. These B-lymphocytes showed antigen presenting capacities (CD80/CD86 and CD40 and consisted of B effector (Be2- (IL-4 and Be1-lymphocytes (IFN-γ. The transferred B-lymphocytes were visualized near large airways, 24 hours after TDI challenge. Thus, B-lymphocytes can provoke an asthmatic response without the action of T-lymphocytes and without major involvement of IgE.

  9. Radiation-Induced Chemical Reactions in Hydrogel of Hydroxypropyl Cellulose (HPC): A Pulse Radiolysis Study. (United States)

    Yamashita, Shinichi; Ma, Jun; Marignier, Jean-Louis; Hiroki, Akihiro; Taguchi, Mitsumasa; Mostafavi, Mehran; Katsumura, Yosuke


    We performed studies on pulse radiolysis of highly transparent and shape-stable hydrogels of hydroxypropyl cellulose (HPC) that were prepared using a radiation-crosslinking technique. Several fundamental aspects of radiation-induced chemical reactions in the hydrogels were investigated. With radiation doses less than 1 kGy, degradation of the HPC matrix was not observed. The rate constants of the HPC composing the matrix, with two water decomposition radicals [hydroxyl radical ((•)OH) and hydrated electron ([Formula: see text])] in the gels, were determined to be 4.5 × 10(9) and 1.8 × 10(7) M(-1) s(-1), respectively. Direct ionization of HPC in the matrix slightly increased the initial yield of [Formula: see text], but the additionally produced amount of [Formula: see text] disappeared immediately within 200 ps, indicating fast recombination of [Formula: see text] with hole radicals on HPC or on surrounding hydration water molecules. Reactions of [Formula: see text] with nitrous oxide (N2O) and nitromethane (CH3NO2) were also examined. Decay of [Formula: see text] due to scavenging by N2O and CH3NO2 were both slower in hydrogels than in aqueous solutions, showing slower diffusions of the reactants in the gel matrix. The degree of decrease in the decay rate was more effective for N2O than for CH3NO2, revealing lower solubility of N2O in gel than in water. It is known that in viscous solvents, such as ethylene glycol, CH3NO2 exhibits a transient effect, which is a fast reaction over the contact distance of reactants and occurs without diffusions of reactants. However, such an effect was not observed in the hydrogel used in the current study. In addition, the initial yield of [Formula: see text], which is affected by the amount of the scavenged precursor of [Formula: see text], in hydrogel containing N2O was slightly higher than that in water containing N2O, and the same tendency was found for CH3NO2.

  10. Photon-induced electro-chemical processes in airless icy bodies analogues (United States)

    Marchione, Demian; Gudipati, Murthy


    Previous laboratory studies have shown that radiation-induced ionization of impurities in water-rich ices drives the formation of ionized species resulting in charge generation and accumulation in ices [1-3]. It is expected that some of these impurity ions are decomposed into smaller volatile species and ejected into the vacuum. These processes are relevant to the chemical composition of the near-surface tenuous (thin) atmosphere of icy bodies such as the Jovian satellites like Europa.Our work aims at investigating photocurrents from organic impurity embedded water ices of several microns thick and understanding how these measurements correlate with the desorption of volatiles during UV and electron irradiation. These experiments are performed in an ultrahigh vacuum chamber around Europa's surface temperature (100 - 150 K) conditions using a low-pressure hydrogen flow-discharge lamp emitting primarily at Lyα (121.6 nm), a 2 keV electron source, and a substrate-less electrode. Photoionization of organic impurities in the water matrix results in charge pair (electron and ion) separation within the ice, and hence in detectable currents that are measured as a function of the applied bias and the temperature (5 K - 200 K). Photodesorption products are also identified by a quadrupole mass spectrometer (QMS) and correlated with conductivity measurements. We will discuss these results in the context of expected Europa's surface photoconductivity and near-surface volatile production.References:[1] M. S. Gudipati, and L. J. Allamandola, Astrophysical Journal Letters, 2003, 596(2), L195-L198.[2] M. S. Gudipati, Journal of Physical Chemistry A, 2004, 108(20), 4412-4419.[3] S. H. Cuylle, L. J. Allamandola, and H. Linnartz, Astronomy and Astrophysics, 2014, 562, A22.This work has been carried out at Jet Propulsion Laboratory, California Institute of Technology under a contract with the National Aeronautics and Space Administration, and funded by NASA under Planetary Atmospheres

  11. Halogenated solvent interactions with N,N-dimethyltryptamine: formation of quaternary ammonium salts and their artificially induced rearrangements during analysis. (United States)

    Brandt, Simon D; Martins, Cláudia P B; Freeman, Sally; Dempster, Nicola; Riby, Philip G; Gartz, Jochen; Alder, John F


    The psychoactive properties of N,N-dimethyltryptamine (DMT) 1a are known to induce altered states of consciousness in humans. This particular attribute attracts great interest from a variety of scientific and also clandestine communities. Our recent research has confirmed that DMT reacts with dichloromethane (DCM), either as a result of work-up or storage to give a quaternary N-chloromethyl ammonium salt 2a. Furthermore, this was observed to undergo rearrangement during analysis using gas chromatography-mass spectrometry (GC-MS) with products including 3-(2-chloroethyl)indole 3 and 2-methyltetrahydro-beta-carboline 4 (2-Me-THBC). This study further investigates this so far unexplored area of solvent interactions by the exposure of DMT to other halogenated solvents including dibromomethane and 1,2-dichloroethane (DCE). The N-bromomethyl- and N-chloroethyl quaternary ammonium derivatives were subsequently characterised by ion trap GC-MS in electron and chemical ionisation tandem MS mode and by NMR spectroscopy. The DCE-derived derivative formed at least six rearrangement products in the total ion chromatogram. Identification of mass spectrometry generated by-products was verified by conventional or microwave-accelerated synthesis. The use of deuterated DCM and deuterated DMT 1b provided insights into the mechanism of the rearrangements. The presence of potentially characteristic marker molecules may allow the identification of solvents used during the manufacture of controlled substances, which is often neglected since these are considered inert.

  12. Comparison of electromagnetically induced transparency schemes in semiconductor quantum dot structures: Impact of many-body interactions

    DEFF Research Database (Denmark)

    Houmark-Nielsen, Jakob; Nielsen, Torben Roland; Mørk, Jesper;


    We investigate the impact of many-body interactions on group-velocity slowdown achieved via electromagnetically induced transparency in quantum dots using three different coupling-probe schemes (ladder, V, and Lambda, respectively). We find that for all schemes many-body interactions have...

  13. Glass–water interaction: Effect of high-valence cations on glass structure and chemical durability

    Energy Technology Data Exchange (ETDEWEB)

    Hopf, J.; Kerisit, Sebastien N.; Angeli, F.; Charpentier, Thibault M.; Icenhower, Jonathan P.; McGrail, Bernard P.; Windisch, Charles F.; Burton, Sarah D.; Pierce, Eric M.


    with higher Si densities can form. These results illustrate the importance of understanding solid–water/solid-fluid interactions by linking macroscopic reaction kinetics to nanometer scale interfacial processes.

  14. Glass-water interaction: Effect of high-valence cations on glass structure and chemical durability (United States)

    Hopf, J.; Kerisit, S. N.; Angeli, F.; Charpentier, T.; Icenhower, J. P.; McGrail, B. P.; Windisch, C. F.; Burton, S. D.; Pierce, E. M.


    densities can form. These results illustrate the importance of understanding solid-water/solid-fluid interactions by linking macroscopic reaction kinetics to nanometer scale interfacial processes.

  15. Temperature and burnup correlated fuel-cladding chemical interaction in U-10ZR metallic fuel (United States)

    Carmack, William J.

    Metallic fuels are proposed for use in advanced sodium cooled fast reactors and provide a number of advantages over other fuel types considering their fabricability, performance, recyclability, and safety. Resistance to cladding "breach" and subsequent release of fission products and fuel constituents to the nuclear power plant primary coolant system is a key performance parameter for a nuclear fuel system. In metallic fuel, FCCI weakens the cladding, especially at high power-high temperature operation, contributing to fuel pin breach. Empirical relationships for FCCI have been developed from a large body of data collected from in-pile (EBR-II) and out-of-pile experiments [1]. However, these relationships are unreliable in predicting FCCI outside the range of EBR-II experimental data. This dissertation examines new FCCI data extracted from the MFF-series of prototypic length metallic fuel irradiations performed in the Fast Flux Test Facility (FFTF). The fuel in these assemblies operated a temperature and burnup conditions similar to that in EBR-II but with axial fuel height three times longer than EBR-II experiments. Comparing FCCI formation data from FFTF and EBR-II provides new insight into FCCI formation kinetics. A model is developed combining both production and diffusion of lanthanides to the fuel-cladding interface and subsequent reaction with the cladding. The model allows these phenomena to be influenced by fuel burnup (lanthanide concentrations) and operating temperature. Parameters in the model are adjusted to reproduce measured FCCI layer thicknesses from EBR-II and FFTF. The model predicts that, under appropriate conditions, rate of FCCI formation can be controlled by either fission product transport or by the reaction rate of the interaction species at the fuel-cladding interface. This dissertation will help forward the design of metallic fuel systems for advanced sodium cooled fast reactors by allowing the prediction of FCCI layer formation in full

  16. Effect of chronic administration of green tea extract on chemically induced electrocardiographic and biochemical changes in rat heart

    Directory of Open Access Journals (Sweden)

    Patil Leena


    Full Text Available Many chemicals induce cell-specific cytotoxicity. Chemicals like doxorubicin induce oxidative stress leading to cardiotoxicity causing abnormalities in ECG and increase in the biomarkers indicating toxicity. Green tea extract (GTE, Camellia sinensis (Theaceae, is reported to exert antioxidant activity mainly by means of its polyphenolic constituent, catechins. Our study was aimed to find out the effect of GTE (25, 50, 100 mg/kg/day p.o. for 30 days on doxorubicin-induced (3 mg/kg/week, i.p. for 5 weeks electrocardiographic and biochemical changes in rat heart. It is observed that GTE administered rats were less susceptible to doxorubicin-induced electrocardiographic changes and changes in biochemical markers like lactate dehydrogenase (LDH, creatine kinase (CK, and glutamic oxaloacetate transaminase (GOT in serum, and superoxide dismutase (SOD, catalase (CAT and reduced glutathione (GSH, membrane bound enzymes like Na + K + ATPase, Ca 2+ ATPase, Mg 2+ ATPase and decreased lipid peroxidation (LP in heart tissue, indicating the protection afforded by GTE administration.

  17. Effect of proton pump inhibitors on the secretion of bicarbonates and pepsinogen induced by chemical stimulation of the gastric mucosa. (United States)

    Zolotarev, V A; Khropycheva, R P


    Proton pump inhibitors were shown to affect the sensitivity of the gastric mucosa to chemical agents. This effect is associated with inhibition of proton back-diffusion and increase in the permeability of the gastric epithelium. We studied the effect of omeprazole on gastric secretion of bicarbonates and pepsinogen induced by irritation of the gastric mucosa in narcotized rats with a hypertonic solution of high acidity (500 mM NaCl, pH 2.0). Irritation of the gastric mucosa increased the basal secretion of bicarbonates and potentiated the secretion of HCO3(-)and pepsinogen induced by electrostimulation of the vagus nerve. Omeprazole stimulated the prostaglandin-induced increase in the basal secretion of HCO3(-)and pepsinogen. By contrast, bicarbonate production in response to vagal stimulation was suppressed in the presence of omeprazole. Our results indicate that proton pump blockade has a modulatory effect on gastric secretion of bicarbonates and pepsinogen induced by chemical stimulation of the gastric mucosa.


    Directory of Open Access Journals (Sweden)

    Ali H. JASIM


    Full Text Available The experiment was conducted on the extension experiments farm in Babylon during the growing season 2013 - 2014 to study the effect of 5 soil fertilization treatments [control, 200 kg.ha-1 of NPK (18-18-0 , 4 and 8 t.ha-1 of compost of poultry], and its interaction with 4 treatments of foliar fertilizers [control, spray urea 1 g / liter, spraying humic acid 2 ml.l-1 and spray polimet 2 ml.l-1] on growth and yield of fenugreek. Randomized complete block design (RCBD with three replications was used. Seeds are sown on lines (30 cm apart in 21.10.2013 and the experimental unit contained 6 lines. After a week of germination the seedlings were thinned to 10 cm apart. Soil fertilizers were added as side dressing and the foliar fertilizers were added twice in 15/1 and 01/02/2014. The results showed that chemical fertilizer was superior significantly compared to other treatment in plant height, number of leaves, leaf area and wet and dry weight, while poultry (8 t.ha-1 was superior compared to control in branches number and wet weight. Urea spray was superior in plant height, leaves no. and soft weight. Polimet spray was superior compared to control in branches.plant-1. The interaction between the soil and spraying fertilizers had a significant effect in increasing plant height, branches no., leaves no., leaf area and wet and dry weight.

  19. Intermolecular interaction between rare earth and manganese precursors in metalorganic chemical vapor deposition of perovskite manganite films

    Energy Technology Data Exchange (ETDEWEB)

    Nakamura, Toshihiro [Department of Engineering Science, Osaka Electro-Communication University, 18-8 Hatsu-cho, Neyagawa, Osaka 572-8530 (Japan)


    The gas-phase reaction mechanism was investigated in liquid delivery metalorganic chemical vapor deposition (MOCVD) of praseodymium and lanthanum manganite films. We studied the gas-phase behavior of praseodymium, lanthanum, and manganese precursors under actual CVD conditions by in situ infrared absorption spectroscopy. The rate of the decrease of the infrared absorbance due to Pr(DPM){sub 3} was almost constant even if Mn(DPM){sub 3} was added, indicating that the intermolecular interaction between Pr and Mn precursors in the gas phase is relatively weak in MOCVD of praseodymium manganite films. On the other hand, the temperature dependence of the infrared absorption indicates that the thermal decomposition of La(DPM){sub 3} was promoted in the presence of Mn(DPM){sub 3}. The significant intermolecular interaction occurs between La and Mn precursors in the gas phase in MOCVD of lanthanum manganite films. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  20. Theoretical investigation of the magnetic exchange interactions in copper(II) oxides under chemical and physical pressures. (United States)

    Rocquefelte, Xavier; Schwarz, Karlheinz; Blaha, Peter


    It remains a challenge to understand the unconventional mechanisms that cause high-T(C) superconductivity in cuprate superconductors, high-T(C) multiferroicity in CuO, or low-dimensional magnetism in the spin-Peierls transition compounds such as CuGeO(3). A common feature of all these copper oxide compounds (containing Cu(2+) ions) is the presence of large magnetic superexchange interactions J. It is a general strategy to apply chemical and/or physical pressure in order to tune these exotic properties. Here we show theoretically, for the first time, the impact of physical pressure on J on CuO, for which we predict a strong enhancement of the low-dimensionality of the magnetic interactions and the spin-frustration at high-pressures. Such modifications are expected to strongly influence the multiferroic properties of CuO. We finally demonstrate that PBE0 hybrid DFT calculations provide reliable J values for a wide range of copper(II) oxides compounds, i.e. CuGeO(3), BaCu(2)Si(2)O(7), BaCu(2)Ge(2)O(7), and La(2)CuO(4).

  1. Electron-electron interactions in the chemical bond: ``1/3” Effect in the bond length of hydrogen molecule

    Indian Academy of Sciences (India)

    P Ganguly


    The prominent ``1/3” effect observed in the Hall effect plateaus of twodimensional electron gas (2DEG) systems has been postulated to indicating 1/3 fractional charge quasiparticle excitations arising from electron-electron interactions. Tunneling shot-noise experiments on 2DEF exhibiting fractional quantum Hall effect (FQHE) shows evidence for tunnelling of particles with and /3 charges for a constant band mass. A ``1/3” effect in the hydrogen molecule is seen in as much as its internuclear distance, - = - + +, with |+/-| = 1/3. This is examined in terms of electron-electron interactions involving electron- and hole quasiparticles, (-) and (ℎ+), equivalent to those observed in FQHE shot-noise experiments. The (/) ratio of the (-) and (ℎ+) quasiparticles is kept at 1: -3. Instead of a 2DEG, these particles are treated as being in flat Bohr orbits. A treatment in the language of charge-flux tube composites for the hydrogen atom as well as the hydrogen molecule is attempted. Such treatment gives important insights into changes in chemical potential and bond energy on crossing a phase boundary during the atom-bond transition as well as on models for FQHE itself.

  2. Crystallization of copper(II) sulfate based minerals and MOF from solution: Chemical insights into the supramolecular interactions

    Indian Academy of Sciences (India)

    M Singh; D Kumar; J Thomas; A Ramanan


    Crystallization of solids, molecular or non-molecular from solution is a supramolecular reaction. Nucleation of a lattice structure at supersaturation can be conceived to result from a critical nucleus, a high energy intermediate (supramolecular transition state). Conceptualization of a structure for the critical nucleus in terms of aggregation of tectons through non-covalent interactions provides chemical insights into the architecture of a solid. The retrosynthetic analysis of copper-based minerals and materials offers an elegant description for the crystal packing. It addresses the influence of the geometry, functionality and reactivity of copper tecton(s) in directing a specific supramolecular aggregation. The mechanistic approach provides guiding principles to chemists to account for the experimentally crystallized solids and a platform to practice structure-synthesis correlation. Rationalization of the same composition with different atomic arrangements (polymorphs), compositional variation leading to different pseudopolymorphs, degree of hydration (anhydrous to hydrated), water clusters, role of solvent, etc. can all be justified on molecular basis. Also, the method gives predictive components including directions to synthesize new solids. In a nutshell, the paper is an attempt to generalize the crystallization of inorganic solids from solution by recognizing supramolecular interactions between metal tectons and gain insights for designing new MOF.

  3. Coevolutionary interactions between farmers and mafia induce host acceptance of avian brood parasites. (United States)

    Abou Chakra, Maria; Hilbe, Christian; Traulsen, Arne


    Brood parasites exploit their host in order to increase their own fitness. Typically, this results in an arms race between parasite trickery and host defence. Thus, it is puzzling to observe hosts that accept parasitism without any resistance. The 'mafia' hypothesis suggests that these hosts accept parasitism to avoid retaliation. Retaliation has been shown to evolve when the hosts condition their response to mafia parasites, who use depredation as a targeted response to rejection. However, it is unclear if acceptance would also emerge when 'farming' parasites are present in the population. Farming parasites use depredation to synchronize the timing with the host, destroying mature clutches to force the host to re-nest. Herein, we develop an evolutionary model to analyse the interaction between depredatory parasites and their hosts. We show that coevolutionary cycles between farmers and mafia can still induce host acceptance of brood parasites. However, this equilibrium is unstable and in the long-run the dynamics of this host-parasite interaction exhibits strong oscillations: when farmers are the majority, accepters conditional to mafia (the host will reject first and only accept after retaliation by the parasite) have a higher fitness than unconditional accepters (the host always accepts parasitism). This leads to an increase in mafia parasites' fitness and in turn induce an optimal environment for accepter hosts.

  4. Grazer Functional Roles, Induced Defenses, and Indirect Interactions: Implications for Eelgrass Restoration in San Francisco Bay

    Directory of Open Access Journals (Sweden)

    Jeffrey T. Lewis


    Full Text Available Understanding the individual and interactive roles of consumer species is more than academic when the host plant is a subject of intense conservation interest. In a mesocosm experiment, we compared effects of common invertebrate grazers in San Francisco Bay seagrass (Zostera marina, eelgrass beds, finding that some species (a native opisthobranch, Phyllaplysia taylori; a native isopod, Idotea resecata; and an introduced gastropod, Ilyanassa obsoleta enhanced eelgrass growth through removal of epiphytic algae, as is often predicted for small invertebrate grazers on seagrasses, while one (an introduced caprellid amphipod, Caprella cf. drepanochir had neutral effects. In contrast, the putatively-introduced gammaridean amphipod, Ampithoe valida, had strong negative effects on eelgrass (in addition to epiphytes through consumption, as we had previously observed in the field during restoration programs. We tested whether other common grazer species could influence the effects of the eelgrass-grazing Ampithoe, and found that Idotea induced production of phenolic compounds and limited eelgrass damage by Ampithoe, without affecting Ampithoe abundance. These results have implications for restoration strategies, and contribute to a growing awareness of the importance of trait-mediated indirect grazer interactions through grazer-induced changes in plant traits, providing the first example in a seagrass system.

  5. Bending of the Flexible Spacer Chain of Gemini Surfactant Induced by Hydrophobic Interaction

    Institute of Scientific and Technical Information of China (English)

    YOU,Yi; JIANG,Rong; LING,Tingting; ZHAO,Jianxi


    In order to understand the special role of the flexible alkylene spacer of gemini surfactant in the self-assembly,three gemini surfactants,alkylene-α,ω-bis(didodecylmethylammonium bromide)that is designated as 2C12-s-2C12·2Br (s=3,6,8),were synthesized.When the spread films of 2C12-s-2C12·2Br on the surface of water were con-structed,they form the dense layer of the alkyl tails owing to four dodecyl chains per molecule.This induced the bending of the spacer chain toward the air-side at the s smaller than that of C12-s-C12·2Br adsorbed on the air/water interface owing to the enhanced hydrophobic interaction between the alkyl tails and the spacer chain, where C12-s-C12·2Br has only two alkyl tails per molecule. Conclusively.,the enhanced hydrophobic interaction between the alkyl tails and the spacer chain can effectively induce the bending of the latter toward the air-side.

  6. Interactions of stiripentol with clobazam and valproate in the mouse maximal electroshock-induced seizure model. (United States)

    Luszczki, Jarogniew J; Trojnar, Michal K; Ratnaraj, Neville; Patsalos, Philip N; Czuczwar, Stanislaw J


    The aim of this study was to characterize the anticonvulsant effects of stiripentol (STP) in combination with clobazam [CLB], and valproate [VPA]) in the mouse maximal electroshock (MES)-induced seizure model using the type I isobolographic analysis for parallel and non-parallel dose-response relationship curves (DRRCs). Potential adverse-effect profiles of interactions of STP with CLB and VPA at the fixed-ratio of 1:1 in the MES test with respect to motor performance, long-term memory and skeletal muscular strength were measured along with total brain antiepileptic drug concentrations. In the mouse MES model, STP administered singly had its DRRC non-parallel to that for CLB and, simultaneously, parallel to that for VPA. With type I isobolography for parallel DRRCs, the combinations of STP with VPA at three fixed-ratios of 1:3, 1:1 and 3:1 exerted sub-additive (antagonistic) interaction. Isobolography for non-parallel DRRCs revealed that the combination of STP with CLB at the fixed-ratio of 1:1 produced additive interaction. For all combinations, neither motor coordination, long-term memory nor muscular strength was affected. Total brain antiepileptic drug concentrations revealed bi-direction changes with the most profound being an 18.6-fold increase in CLB by STP and a 2.3-fold increase in STP by VPA. In conclusion, the additive interaction between STP and CLB was associated with a concurrent pharmacokinetic interaction and these data may explain the clinical efficacy seen with this combination. In contrast, the antagonism between STP and VPA was surprising since synergism is observed clinically.

  7. Hydrological budget of Lake Chad: assessment of lake-groundwater interaction by coupling Bayesian approach and chemical budget (United States)

    Bouchez, Camille; Goncalves, Julio; Deschamps, Pierre; Seidel, Jean-Luc; Doumnang, Jean-Claude; Sylvestre, Florence


    Estimation of lake-groundwater interactions is a crucial step to constrain water balance of lacustrine and aquifer systems. Located in the Sahel, the Lake Chad is at the center of an endorheic basin of 2,5.106 km2. One of the most remarkable features of this terminal lake is that, despite the semi-arid context and high evaporation rates of the area, its waters are fresh. It is proposed in the literature that the solutes are evacuated in the underlying quaternary aquifer bearing witness to the importance of surface water and groundwater exchanges for the chemical regulation of the lake. The water balance of this system is still not fully understood. The respective roles of evaporation versus infiltration into the quaternary aquifer are particularly under constrained. To assess lake-groundwater flows, we used the previous conceptual hydrological model of the lake Chad proposed by Bader et al. (Hydrological Sciences Journal, 2011). This model involves six parameters including infiltration rate. A probabilistic inversion of parameters, based on an exploration of the parameters space through a Metropolis algorithm (a Monte Carlo Markov Chain method), allows the construction of an a posteriori Probability Density Function of each parameter yielding to the best fits between observed lake levels and simulated. Then, a chemical budget of a conservative element, such as chloride, is introduced in the water balance model using the optimal parameters resulting from the Bayesian inverse approach. The model simulates lake level and chloride concentration variations of lake Chad from 1956 up to 2008. Simulated lake levels are in overall agreement with the observations, with a Nash-Sutcliffe efficiency coefficient above 0.94 for all sets of parameters retained. The infiltration value, obtained by such probabilistic inversion approach, accounts for 120±20 mm/yr, representing 5% of the total outputs of the lake. However, simulated chloride concentrations are overestimated in

  8. New insights into the interactions between cork chemical components and pesticides. The contribution of π-π interactions, hydrogen bonding and hydrophobic effect. (United States)

    Olivella, M À; Bazzicalupi, C; Bianchi, A; Fiol, N; Villaescusa, I


    The role of chemical components of cork in the sorption of several pesticides has been investigated. For this purpose raw cork and three cork extracted fractions (i.e. cork free of aliphatic extractives, cork free of all extractives and cork free of all extractives and suberin) were used as sorbent of three ionic pesticides (propazine, 2,4-dichlorophenoxy acetic acid (2,4-D) and alachlor) and five non-ionic pesticides (chlorpyrifos, isoproturon, metamitron, methomyl and oxamyl) with a logKow within the range -0.47 to 4.92. The effect of cations on the ionic pesticides, propazine and 2,4-D sorption was also analyzed. Results indicated that the highest yields were obtained for chlorpyrifos and alachlor sorption onto raw cork (>55%). After removal of aliphatic extractives sorption of all pesticides increased that ranged from 3% for propazine to 31% for alachlor. In contrast, removal of phenolic extractives caused a sorption decrease. Low sorption yields were obtained for hydrophobic pesticides such as metamitron, oxamyl and methomyl (cork fractions and extremely low when using raw cork (cork toward aromatic pesticides. Results presented in this paper gain insights into the cork affinities for pesticides and the interactions involved in the sorption process and also enables to envisage sorption affinity of cork for other organic pollutants.

  9. Turning-off Signaling by Siglecs, Selectins and Galectins: Chemical Inhibition of Glycan-dependent Interactions in Cancer

    Directory of Open Access Journals (Sweden)

    Alejandro Javier Cagnoni


    Full Text Available Aberrant glycosylation, a common feature associated with malignancy, has been implicated in important events during cancer progression. Our understanding of the role of glycans in cancer has grown exponentially in the last few years, concurrent with important advances in glycomics and glycoproteomic technologies, paving the way for the validation of a number of glycan structures as potential glycobiomarkers. However, the molecular bases underlying cancer-associated glycan modifications are still far from understood. Glycans exhibit a natural heterogeneity, crucial for their diverse functional roles as specific carriers of biologically-relevant information. This information is decoded by families of proteins named lectins, including siglecs, C-type lectin receptors (CLRs and galectins. Siglecs, sialic-acid binding transmembrane lectins, are primarily expressed on the surface of immune cells and differentially control innate and adaptive immune responses. Among CLRs, selectins are a family of cell adhesion molecules that mediate interactions between cancer cells and platelets, leukocytes and endothelial cells, thus facilitating tumor cell invasion and metastasis. Galectins, a family of soluble proteins that bind β-galactoside-containing glycans, have been implicated in diverse events associated with cancer biology such as apoptosis, homotypic cell aggregation, angiogenesis, cell migration and tumor-immune escape. Consequently, individual members of these lectin families have become promising targets for the design of novel anticancer therapies. During the past decade a number of inhibitors of lectin-glycan interactions have been developed including small-molecule inhibitors, multivalent saccharide ligands, and more recently peptides and peptidomimetics have offered alternatives for tackling tumor progression. In this article, we review the current status of the discovery and development of chemical lectin inhibitors and discuss novel strategies

  10. Interaction of herpes simplex virus type 2 (HSV-2) glycoprotein D with the host cell surface is sufficient to induce Chlamydia trachomatis persistence. (United States)

    Vanover, J; Kintner, J; Whittimore, J; Schoborg, R V


    When presented with certain unfavourable environmental conditions, Chlamydia trachomatis reticulate bodies (RBs) enter into a viable, yet non-cultivable state called persistence. Previously, we established an in vitro C. trachomatis and herpes simplex virus type 2 (HSV-2) co-infection model. These data indicate that (i) viral co-infection stimulates chlamydial persistence, (ii) productive HSV replication is not required for persistence induction, and (iii) HSV-induced persistence is not mediated by any currently characterized anti-chlamydial pathway or persistence inducer. In this study we demonstrated that chlamydial infectivity, though initially suppressed, recovered within 44 h of co-infection with UV-inactivated HSV-2, demonstrating that HSV-induced persistence is reversible. Co-incubation of chemically fixed, HSV-2-infected inducer cells with viable, C. trachomatis-infected responder cells both suppressed production of infectious chlamydial progeny and stimulated formation of swollen, aberrantly shaped RBs. In addition, pre-incubation of viral particles with viral glycoprotein D (gD)-specific neutralizing antibody prevented co-infection-induced persistence. Finally, exposure of C. trachomatis-infected cells to a soluble, recombinant HSV-2 gD : Fc fusion protein decreased production of infectious EBs to a degree similar to that observed in co-infected cultures. Thus, we conclude that interaction of HSV gD with the host cell surface is sufficient to trigger a novel host anti-chlamydial response that restricts chlamydial development.


    Humans are exposed to chemical mixtures via diet, occupation, and the environment. Previous data demonstrated that low doses of polycyclic halogenated aromatic hydrocarbons (PHAHs) acting through similar mechanisms result in an additive reduction of thyroxine (T4). If xenobioti...

  12. Interactions between dislocations and irradiation-induced defects in light water reactor pressure vessel steels (United States)

    Jumel, Stéphanie; Van Duysen, Jean-Claude; Ruste, Jacky; Domain, Christophe


    The REVE project (REactor for Virtual Experiments) is an international effort aimed at developing tools to simulate irradiation effects in light water reactors materials. In the framework of this project, a European team developed a first tool, called RPV-1 designed for reactor pressure vessel steels. This article is the third of a series dedicated to the presentation of the codes and models used to build RPV-1. It describes the simplified approach adopted to simulate the irradiation-induced hardening. This approach relies on a characterization of the interactions between a screw dislocation and irradiation-induced defects from molecular dynamics simulations. The pinning forces exerted by the defects on the dislocation were estimated from the obtained results and some hypotheses. In RPV-1, these forces are used as input parameters of a Foreman and Makin-type code, called DUPAIR, to simulate the irradiation-induced hardening at 20 °C. The relevance of the proposed approach was validated by the comparison with experimental results. However, this work has to be considered as an initial step to facilitate the development of a first tool to simulate irradiation effects. It can be improved by many ways (e.g. by use of dislocation dynamics code).

  13. Synthetic chemical inducers and genetic decoupling enable orthogonal control of the rhaBAD promoter

    DEFF Research Database (Denmark)

    Kelly, Ciarán L; Liu, Zilei; Yoshihara, Akihide;


    , but is marred by transient expression caused by degradation of the native inducer, L-rhamnose. To address this problem, 35 analogs of L-rhamnose were screened for induction of the rhaBAD promoter, but no strong inducers were identified. In the native configuration, an inducer must bind and activate two...... transcriptional activators, RhaR and RhaS. Therefore, the expression system was reconfigured to decouple the rhaBAD promoter from the native rhaSR regulatory cascade so that candidate inducers need only activate the terminal transcription factor RhaS. Re-screening the 35 compounds using the modified rha...

  14. Axion-induced birefringence effects in laser driven nonlinear vacuum interaction

    CERN Document Server

    Villalba-Chávez, Selym


    The propagation of a probe electromagnetic field through a counterpropagating strong plane wave is investigated. The effects of the electromagnetic field-(pseudo)scalar axion field interaction and of the self-interaction of the electromagnetic field mediated by virtual electron-positron pairs in the effective Lagrangian approach are included. First, we show that if the strong field is circularly polarized, contrary to the leading-order nonlinear QED effects, the axion-photon interaction induces a chiral-like birefringence and a dichroism in the vacuum. The latter effect is explained by evoking the conservation of the total angular momentum along the common propagation direction of probe and the strong wave, which allows for real axion production only for probe and strong fields with the same helicity. Moreover, in the case of ultra-short strong pulses, it is shown that the absorption coefficients of probe photons depend on the form of the pulse and, in particular, on the carrier-envelope phase of the strong b...

  15. Interferon-Inducible Protein 16: Insight into the Interaction with Tumor Suppressor p53

    Energy Technology Data Exchange (ETDEWEB)

    Liao, Jack C.C.; Lam, Robert; Brazda, Vaclav; Duan, Shili; Ravichandran, Mani; Ma, Justin; Xiao, Ting; Tempel, Wolfram; Zuo, Xiaobing; Wang, Yun-Xing; Chirgadze, Nickolay Y.; Arrowsmith, Cheryl H. (Toronto); (NCI)


    IFI16 is a member of the interferon-inducible HIN-200 family of nuclear proteins. It has been implicated in transcriptional regulation by modulating protein-protein interactions with p53 tumor suppressor protein and other transcription factors. However, the mechanisms of interaction remain unknown. Here, we report the crystal structures of both HIN-A and HIN-B domains of IFI16 determined at 2.0 and 2.35 {angstrom} resolution, respectively. Each HIN domain comprises a pair of tightly packed OB-fold subdomains that appear to act as a single unit. We show that both HIN domains of IFI16 are capable of enhancing p53-DNA complex formation and transcriptional activation via distinctive means. HIN-A domain binds to the basic C terminus of p53, whereas the HIN-B domain binds to the core DNA-binding region of p53. Both interactions are compatible with the DNA-bound state of p53 and together contribute to the effect of full-length IFI16 on p53-DNA complex formation and transcriptional activation.

  16. Interaction induced staggered spin-orbit order in two-dimensional electron gas

    Energy Technology Data Exchange (ETDEWEB)

    Das, Tanmoy [Los Alamos National Laboratory


    Decoupling spin and charge transports in solids is among the many prerequisites for realizing spin electronics, spin caloritronics, and spin-Hall effect. Beyond the conventional method of generating and manipulating spin current via magnetic knob, recent advances have expanded the possibility to optical and electrical method which are controllable both internally and externally. Yet, due to the inevitable presence of charge excitations and electrical polarizibility in these methods, the separation between spin and charge degrees of freedom of electrons remains a challenge. Here we propose and formulate an interaction induced staggered spin-orbit order as a new emergent phase of matter. We show that when some form of inherent spin-splitting via Rashba-type spin-orbit coupling renders two helical Fermi surfaces to become significantly nested, a Fermi surface instability arises. To lift this degeneracy, a spontaneous symmetry breaking spin-orbit density wave develops, causing a surprisingly large quasiparticle gapping with chiral electronic states, with no active charge excitations. Since the staggered spin-orbit order is associated with a condensation energy, quantified by the gap value, destroying such spin-orbit interaction costs sufficiently large perturbation field or temperature or de-phasing time. BiAg2 surface state is shown to be a representative system for realizing such novel spin-orbit interaction with tunable and large strength, and the spin-splitting is decoupled from charge excitations.

  17. The Load and Time Dependence of Chemical Bonding-Induced Frictional Ageing of Silica at the Nanoscale (United States)

    Tian, K.; Gosvami, N. N.; Goldsby, D. L.; Carpick, R. W.


    Rate and state friction (RSF) laws are empirical relationships that describe the frictional behavior of rocks and other materials in experiments, and reproduce a variety of observed natural behavior when employed in earthquake models. A pervasive observation from rock friction experiments is the linear increase of static friction with the log of contact time, or 'ageing'. Ageing is usually attributed to an increase in real area of contact associated with asperity creep. However, recent atomic force microscopy (AFM) experiments demonstrate that ageing of nanoscale silica-silica contacts is due to progressive formation of interfacial chemical bonds in the absence of plastic deformation, in a manner consistent with the multi-contact ageing behavior of rocks [Li et al., 2011]. To further investigate chemical bonding-induced ageing, we explored the influence of normal load (and thus contact normal stress) and contact time on ageing. Experiments that mimic slide-hold-slide rock friction experiments were conducted in the AFM for contact loads and hold times ranging from 23 to 393 nN and 0.1 to 100 s, respectively, all in humid air (~50% RH) at room temperature. Experiments were conducted by sequentially sliding the AFM tip on the sample at a velocity V of 0.5 μm/s, setting V to zero and holding the tip stationary for a given time, and finally resuming sliding at 0.5 μm/s to yield a peak value of friction followed by a drop to the sliding friction value. Chemical bonding-induced ageing, as measured by the peak friction minus the sliding friction, increases approximately linearly with the product of normal load and the log of the hold time. Theoretical studies of the roles of reaction energy barriers in nanoscale ageing indicate that frictional ageing depends on the total number of reaction sites and the hold time [Liu & Szlufarska, 2012]. We combine chemical kinetics analyses with contact mechanics models to explain our results, and develop a new approach for curve

  18. Protective effects of black rice bran against chemically-induced inflammation of mouse skin (United States)

    We investigated the inhibitory effects of black rice (cv. LK1-3-6-12-1-1) bran against 12-O-tetradecanolylphorbol-13-acetate (TPA)-induced skin edema and 2,4-dinitroflurobenzene (DNFB)-induced allergic contact dermatitis (ACD) in inflammatory mouse models. We also determined the effects of the bran...

  19. Critical issues in benzene toxicity and metabolism: The effect of interactions with other organic chemicals on risk assessment

    Energy Technology Data Exchange (ETDEWEB)

    Medinsky, M.A.; Schlosser, P.M.; Bond, J.A. [Chemical Industry Institute of Toxicology, Research Triangle Park, NC (United States)


    Benzene, an important industrial solvent, is also present in unleaded gasoline and cigarette smoke. The hematotoxic effects of benzene are well documented and include aplastic anemia and pancytopenia. Some individuals exposed repeatedly to cytotoxic concentrations of benzene develop acute myeloblastic anemia. It has been hypothesized that metabolism of benzene is required for its toxicity, although administration of no single benzene metabolite duplicates the toxicity of benzene. Several investigators have demonstrated that a combination of metabolites (hydroquinone and phenol, for example) is necessary to duplicate the hematotoxic effect of benzene. Enzymes implicated in the metabolic activation of benzene and its metabolites include the cytochrome P450 monooxygenases and myeloperoxidase. Since benzene and its hydroxylated metabolites (phenol, hydroquinone, and catechol) are substrates for the same cytochrome P450 enzymes, competitive